TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 28  0  0  0  0            999 V2000
    5.2186    3.6345    0.0000 C   0  0
    6.1033    2.4232    0.0000 C   0  0
    7.5946    2.5841    0.0000 C   0  0
    6.7098    3.7951    0.0000 C   0  0
    5.4982    1.0526    0.0000 N   0  0
    4.0320    0.7358    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2519   -1.3615    0.0000 C   0  0
    5.7201   -2.7865    0.0000 C   0  0
    4.7201   -3.9046    0.0000 N   0  0
    7.1884   -3.0935    0.0000 N   0  0
    8.1884   -1.9755    0.0000 C   0  0
    7.7201   -0.5504    0.0000 N   0  0
    6.2519   -0.2434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  5  1  0
 25 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16064

> <plate>
PLATE 001

> <well>
A2

> <supplier_cmpd_name>
1 nM-PP1

> <ctcr_id>
3497

> <supplier_cmpd_id>
T2153

> <smiles>
CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14

> <pd_targets>
{CDK2,PRKACA,SRC,RIPK2,PRKD1,MAPK8,LCK,ABL1,CDPK1,FYN,CSK,CAMK2A}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase CDK family"
,"AGC protein kinase PKA family","Tyrosine protein kinase Src family","TKL protein kinase RIPK family","CAMK protein kinase PKD family","CMGC protein kinase MAPK family","Tyrosine protein kinase Abl f
amily","Tyrosine protein kinase Csk family","CAMK protein kinase CAMK2 family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase JNK subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CAMK: Calcium/calmodulin-de
pendent protein kinases","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","Mitogen-activated pro
tein kinases (MAP kinases)","CAMK2 family","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor interacting protein kinase (RIPK) family","JNK subfamily","Src family","Abl family","Csk f
amily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Signal Transduction","Immune System",Metabolism,Disease,"Neuronal System","RNA Polymerase II Transcription",Mitotic,"Signaling by Receptor Tyrosine Kin
ases","Innate Immune System","Metabolism of lipids","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","Gen
eric Transcription Pathway","Mitotic G2-G2/M phases","Signaling by NTRKs","Toll-like Receptor Cascades","Sphingolipid metabolism","HIV Infection","Leishmania infection","Oncogenic MAPK signaling","Neu
rotransmitter receptors and postsynaptic signal transmission","Transcriptional Regulation by TP53","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Sphingolipid de 
novo biosynthesis","Host Interactions of HIV factors","Parasite infection","Signaling by RAS mutants","Activation of NMDA receptors and postsynaptic events","Regulation of TP53 Activity","Centrosome m
aturation","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","Signaling downstream of RAS muta
nts","Post NMDA receptor activation events","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","Signalling to RAS",
"MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Nef and signal transduction","CREB1 phosphoryla
tion through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","p38MAPK events","activated TAK1 mediates p38 MAPK activation",
"MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA receptor","Activation of the AP-1 family of transcription factor
s"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NMPP,1-NM-PP1,1NMPP1,221244-14-0,221244140,"PP1 Analog II, 1NM-PP1","PP1 Analog II, 1NMPP1","1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine","1tertbutyl3(naphthalen1ylmeth
yl)1Hpyrazolo(3,4d)pyrimidin4amine","PP1 ANALOG II",NM-PP1,NMPP1,"Mutant Kinases Inhibitor II",1NM-PP1,"1 NM-PP1","1 NMPP1","1NM-PP1(PP1 Analog II)","1NMPP1(PP1 Analog II)",4-Amino-1-tert-butyl-3-(1,4
Amino1tertbutyl3(1,T2153,"EMD 529581","1 nM-PP1",529581}

> <pdid>
PD012664

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5154691}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16065

> <plate>
PLATE 001

> <well>
A3

> <supplier_cmpd_name>
GW 9662

> <ctcr_id>
4491

> <supplier_cmpd_id>
T2260

> <smiles>
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2

> <pd_targets>
{LMNA,MAPT,MAPK1,TP53,CYP2C9,PPARG,CYP3A4,FTL,TSHR,CYP2C19,FFP,KMT2A,MEN1,THPO,PKM,CHRM1,CYP2D6,PMP22,NFKB1,CYP1A2,PYK,MTOR}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Epigenetic regulator",Kinase,"Cytochrome P450","Nuclear receptor","Family A
 G protein-coupled receptor",Transferase,Reader,"Protein Kinase","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Peptide receptor (family A GPCR)",Bromodo
main,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","CMGC protein kinase group","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family
 3A","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Atypical protein kinase group","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Nucle
ar hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Atypical protein kinase PIKK family
","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 
family: drug metabolising subset","1C. Peroxisome proliferator-activated receptors","CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP1 family",Atypical,"Mitoge
n-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System","Immune System",Metabolism,"Gene expression (Transcription)","Vesicle-mediated transport",Disease,Hemostasis,"Signal Transduction","Developmental Biology",Mitotic,"Tran
smission across Chemical Synapses","Innate Immune System","Cell Cycle Checkpoints","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Membrane Trafficking","Infectious d
isease","Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Signaling by GPCR","Nervous system development","Cytokine Signaling in Immune system","M Phase","Neurotransmitt
er receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis 
of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Leishmania infection","Platelet Aggregation (Plug Formation)","Glucose metabolism","GPCR ligand binding","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) 
Cascade","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Bi
ogenesis","Leishmania parasite growth and survival",Glycolysis,"Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Transcriptional Regulation by TP53","Mitotic Anaphase","Post NMD
A receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response",Xenobiotics,"MECP2 regulates transcription factors","Biosynthesis of maresins","Anti-i
nflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Interleukin-1 signaling","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Activation of
 AMPK downstream of NMDARs","MAP kinase activation","Stabilization of p53","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic 
acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","Initiation of 
Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
{NCOA2,PPARG,RXRA}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GW9662,22978-25-2,22978252,2-Chloro-5-nitro-N-phenylbenzamide,2Chloro5nitroNphenylbenzamide,"GW 9662",2-Chloro-5-nitrobenzanilide,2Chloro5nitrobenzanilide,GW-9662,UNII-UM18UZV2YD,UNIIUM18UZV2YD,MFCD0
1215270,UM18UZV2YD,"benzamide, 2-chloro-5-nitro-N-phenyl-","benzamide, 2chloro5nitroNphenyl",MLS001056751,CHEBI:79993,2-Chloro-5-nitro-N-phenyl-benzamide,2-Chlor,2Chlor,T2260,S2915}

> <pdid>
PD002723

> <targets>
{PPAR}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{644213}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6983    3.7390    0.0000 C   0  0
  -12.9978    2.9898    0.0000 C   0  0
  -11.6978    5.2390    0.0000 C   0  0
  -12.9970    4.4896    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16066

> <plate>
PLATE 001

> <well>
A4

> <supplier_cmpd_name>
Tenovin-1

> <ctcr_id>
6293

> <supplier_cmpd_id>
T1919

> <smiles>
CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT inhibitor","TP53 activator"}

> <synonyms>
{ENOVIN,Tenovin-1,Tenovin1,380315-80-0,380315800,"Tenovin 1",N-((4-acetamidophenyl)carbamothioyl)-4-tert-butylbenzamide,N((4acetamidophenyl)carbamothioyl)4tertbutylbenzamide,UNII-BIQ6AID2B7,UNIIBIQ6AI
D2B7,BIQ6AID2B7,N-(4-acetamidophenylcarbamothioyl)-4-tert-butylbenzamide,N(4acetamidophenylcarbamothioyl)4tertbutylbenzamide,NCGC00181351-01,NCGC0018135101,C20H23N3O2S,N-((4-acetamidoanilino)-sulfanyl
idenemet,N((4acetamidoanilino)sulfanylidenemet,T1919,S8000}

> <pdid>
PD010272

> <targets>
{"E3 Ligase",p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{1013376}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 40 43  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16067

> <plate>
PLATE 001

> <well>
A5

> <supplier_cmpd_name>
Epirubicin hydrochloride

> <ctcr_id>
3694

> <supplier_cmpd_id>
T0125

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{HSP90AA1,HSP90AB1,HIF1A,MAPT,RORC,MAPK1,POLB,SKA,FTL,KEAP1,NFE2L2,S100A4,THRB,STX1,ALDH1A1,FFP,NS1,ALD,GLF,KMT2A,MEN1,RECQL,KDM4E,STAT6,APAF1,BLM,USP2,TGR,NPSR1,CYP3A4,TIM23,BRCA1,POL,"REVERSE TRANSC
RIPTASE",HINDIIIR,NR5A1,TOP1,TOP2A,TOP2B,RAD51,HTR1B,HTR4,CISD1,LANA1,TERT,RNASE1,ALOX15,CASP9,CASP1,MMP2,ABCB1,PAX8,DHCR7,EBP,ABCC1,CHRM1,ERBB2,LCK,EPAS1,SLCO1B3,AURKA,FYN,ABCC4,NS3,HTT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Kinase,Oxidoreductase,Transferase,Isomerase,Re
ader,Eraser,Protease,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase
",Bromodomain,"Lysine demethylase","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","M
etallo protease","ATP-binding cassette","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","
Jumonji domain-containing","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 5 group A","Monoamine receptor","Cystein
e protease CD clan","Metallo protease MAM clan","ABCB subfamily","ABCC subfamily","TK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Other protein kinase group",
"Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C19 
family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 5 group A member 1","Serotonin receptor","Cysteine protease C14 family","Metallo protease M10A subfamily","Ace
tylcholine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Other protein kinase AUR family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Serine prot
ease","Serine protease PA clan","Serine protease S29 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Transcription factors","Peptidases and proteinases","G protein
-coupled receptors","Cytochrome P450","Heat shock proteins","DNA topoisomerases","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","SLC superfamily of solute carrie
rs","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","STAT transcription factors","CA: Cysteine (C) 
Peptidases","Neuropeptide S receptor","CYP3 family","5A. Fushi tarazu F1-like receptors","5-Hydroxytryptamine receptors",Lipoxygenases,"CD: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","ABCB 
subfamily","ABCC subfamily","Acetylcholine receptors (muscarinic)","Receptor kinases","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","C19: U
biquitin-specific protease","C14: Caspase","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Other protein kinases","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Immune System","DNA Repair","Vesicle-mediated transport","Metabolism of proteins",Metabolism,"Programmed 
Cell Death",Disease,"Cell Cycle","Signal Transduction",Autophagy,"Developmental Biology",Hemostasis,"Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Innate Immune System","Base Excision Repair","Membrane Trafficking","Post-translational protein modification","Biological oxidations",Apoptosis,"DNA Double-Strand Break Repair","Infectious disea
se","Metabolism of lipids",Mitotic,"Signaling by GPCR","Chromosome Maintenance","Chaperone Mediated Autophagy","Nervous system development","Abacavir transport and metabolism","Platelet activation","s
ignaling and aggregation","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Resolution of 
Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding",SUMOylation,"Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis","
Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Telo
mere Maintenance","Axon guidance","Abacavir transmembrane transport","Fatty acid metabolism","HIV Infection","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Resolution o
f AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","STING mediated induction of hos
t immune responses","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","G2/M Transition","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","Extension of Telomeres","Biosynthesis of DPA-derived SPMs","EPH-Ephrin sign
aling","Arachidonic acid metabolism","Semaphorin interactions","Host Interactions of HIV factors","Bile acid and bile salt metabolism","Platelet degranulation","Post NMDA receptor activation events","
RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","STAT6-mediat
ed induction of chemokines","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Centrosome maturation","SUMOylation of DNA replication proteins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding
 receptors","Telomere Extension By Telomerase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","EPH-ephrin mediated repulsion of cells","Synthesis of Leukotrienes (LT)
 and Eoxins (EX)","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Recycling of bile acids and salts","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Formation of apoptosome","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","T
P53 Regulates Transcription of Caspase Activators and Caspases","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Regul
ation of the apoptosome activity","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regul
ation","ERK/MAPK targets","ERKs are inactivated","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX1","Regulation of MECP2 expression and activity","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{CHD1,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"ADM hydrochloride",25316-40-9,25316409,"Hydroxydaunorubicin hydrochloride","Epirubicin HCl","FI 6804","4-epi-Adriamycin hydrochloride","4'epiAdriamycin hydrochloride",56390-09-1,56390091,MLS00270210
7,"DOX HCl",NSC123127,"Doxorubicin, Hydrochloride",14-Hydroxydaunorubicin,14Hydroxydaunorubicin,"Doxorubicin hydrochloride_AOD",T0125,T1020,123127,NSC256942,"NSC 123127","Epirubicin hydrochloride","Do
xorubicin hydrochloride"}

> <pdid>
PD000383

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{32874,5458238,68441416}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
   -3.2259   -8.8591    0.0000 C   0  0
   -1.7581   -9.1683    0.0000 O   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 10  1  0
 20 13  1  0
  8 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16068

> <plate>
PLATE 001

> <well>
A6

> <supplier_cmpd_name>
BIIB-021

> <ctcr_id>
3524

> <supplier_cmpd_id>
T2286

> <smiles>
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1,CARM1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Heat shock proteins","L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System","Gene expression (Transcription)",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Cytokine Signaling in Immune system","RNA Polymeras
e II Transcription","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Signaling by Interleukins","Generi
c Transcription Pathway","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by TP53","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 che
ckpoint","TP53 Regulates Transcription of Cell Cycle Genes","Loss of proteins required for interphase microtubule organization from the centrosome","TP53 Regulates Transcription of Genes Involved in G
2 Cell Cycle Arrest","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{BIIB021,848695-25-0,848695250,"6-chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine","6chloro9((4methoxy3,5dimethylpyridin2yl)methyl)9Hpurin2amine",BIIB-021,CNF2024,"BIIB 021",UNI
I-851B9FQ7Q0,UNII851B9FQ7Q0,CNF-2024,"6-Chloro-9-((4-Methoxy-3,5-Dimethylpyridin-2-Yl)methyl)-9h-Purin-2-Amine","6Chloro9((4Methoxy3,5Dimethylpyridin2Yl)methyl)9hPurin2Amine",CHEMBL467399,CHEBI:90687,
8,T2286,S1175}

> <pdid>
PD011103

> <targets>
{HSP,HSP (e.g. HSP90),Autophagy}

> <classes>
{Cytoskeletal Signaling,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16736529}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 16 16  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16069

> <plate>
PLATE 001

> <well>
A7

> <supplier_cmpd_name>
Clofibrate

> <ctcr_id>
6490

> <supplier_cmpd_id>
T1298

> <smiles>
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1

> <pd_targets>
{PPARA,FABP1,CYP1A2,CYP3A4,TSHR,PMP22,CHRM1,FTL,ABCB11,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Auxiliary transport protein",Enzyme,"Membrane receptor","Unclassified protein",Transporter,"Nuclear receptor","Fatty acid binding protein family","Cytochrome P450","Family A G
 protein-coupled receptor","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Small
 molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Monoamine rec
eptor","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Fatty acid-binding proteins","Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter fami
ly","1C. Peroxisome proliferator-activated receptors","CYP1 family","CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Developmental Biology","Signal Transduction","Vesicle-mediated transport","Metabolism of lipids","Biological oxidations","Infectious disease","Nervous system development","Signali
ng by GPCR","Membrane Trafficking","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","trans-Golgi Network Vesicle Budding","Regulation of cholesterol biosynthesis by 
SREBP (SREBF)","PPARA activates gene expression","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like 
receptors)","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt metabolism","Activation of gene expression by SREBF (SREBP)",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory respon
se favouring Leishmania parasite infection","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis o
f maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{LPL,PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{clofibrate,Sklero,"Dura clofibrat",Sklero-Tablinen,SkleroTablinen,neo-Atomid,neoAtomid,Neo-Atromid,NeoAtromid,"Atromid S","Claripex CPIB",Clobren-SF,ClobrenSF,ELPI,Cinnarizin,Cloberat,Misclerone,Norm
olipol,Robigram,Skerolip,Artevil,Negalip,Normet,Recolip,Scrobin,Yoclo,Sklero-tabuls,Sklerotabuls,Regela,T1298,1503429,Prestw-1383,Clofibrate,CLOFIBRATE}

> <pdid>
PD001476

> <targets>
{}

> <classes>
{antihyperlipidemic}

> <pubchem_cids>
{2796}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 37 40  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   15.4929   -0.7498    0.0000 N   0  0
   14.1939    0.0002    0.0000 C   0  0
   14.1939    1.5002    0.0000 C   0  0
   12.8948    2.2502    0.0000 C   0  0
   11.5958    1.5002    0.0000 C   0  0
   10.2968    2.2502    0.0000 C   0  0
    8.9977    1.5002    0.0000 C   0  0
    7.6987    2.2502    0.0000 C   0  0
    6.3996    1.5002    0.0000 C   0  0
    6.3997    0.0002    0.0000 C   0  0
    5.1006   -0.7498    0.0000 N   0  0
    7.6987   -0.7498    0.0000 C   0  0
    8.9977    0.0002    0.0000 C   0  0
   10.2968   -0.7498    0.0000 N   0  0
   11.5958    0.0002    0.0000 C   0  0
   12.8949   -0.7498    0.0000 C   0  0
   28.3865   -0.7498    0.0000 N   0  0
   27.0875    0.0002    0.0000 C   0  0
   27.0875    1.5002    0.0000 C   0  0
   25.7884    2.2502    0.0000 C   0  0
   24.4894    1.5002    0.0000 C   0  0
   23.1904    2.2502    0.0000 C   0  0
   21.8913    1.5002    0.0000 C   0  0
   20.5923    2.2502    0.0000 C   0  0
   19.2932    1.5002    0.0000 C   0  0
   19.2933    0.0002    0.0000 C   0  0
   17.9942   -0.7498    0.0000 N   0  0
   20.5923   -0.7498    0.0000 C   0  0
   21.8913    0.0002    0.0000 C   0  0
   23.1904   -0.7498    0.0000 N   0  0
   24.4894    0.0002    0.0000 C   0  0
   25.7885   -0.7498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
 21  7  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 28  1  0
 34 35  2  0
 35 36  1  0
 36 26  1  0
 36 37  2  0
 37 23  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16070

> <plate>
PLATE 001

> <well>
A8

> <supplier_cmpd_name>
Proflavine Hemisulfate

> <ctcr_id>
10914

> <supplier_cmpd_id>
T0438

> <smiles>
OS(O)(=O)=O.Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Proflavine hemisulfate",1811-28-5,1811285,"3,6-Acridinediamine, sulfate (2:1)","3,6Acridinediamine, sulfate (2:1)","Proflavin hemisulfate","Proflavine hemisulphate",UNII-27V8M747VB,UNII27V8M747VB,DS
STox_CID_23777,DSSToxCID23777,DSSTox-CID-23777,"DSSTox CID 23777",DSSTox_RID_80073,DSSToxRID80073,DSSTox-RID-80073,"DSSTox RID 80073",DSSTox_GSID_43777,DSSToxGSID43777,DSSTox-GSID-43777,"DSSTox GSID 4
3777","acridine-3,6-diamine hemisulfate","acridine3,6diamine hemisulfate",27V8M,T0438,"Proflavine Hemisulfate"}

> <pdid>

> <targets>
{"DNA mutation",LfrR,QacR,Thrombin}

> <classes>
{"DNA Damage/DNA Repair",Others}

> <pubchem_cids>
{9849425}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.6000    3.0025    0.0000 C   0  0
    3.8978    3.7546    0.0000 C   0  0
    3.8954    5.2546    0.0000 C   0  0
    5.1933    6.0067    0.0000 Cl  0  0
    2.5952    6.0025    0.0000 C   0  0
    1.2974    5.2504    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  3
 23  7  1  0
 23 24  1  0
 24 25  2  3
 25  5  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16071

> <plate>
PLATE 001

> <well>
A9

> <supplier_cmpd_name>
Clofazimine

> <ctcr_id>
1608

> <supplier_cmpd_id>
T0377

> <smiles>
CC(C)\N=C\1/C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5

> <pd_targets>
{HIF1A,CYP2D6,ABCB11,FFP,SKA,MAPK1,KMT2A,MEN1,LMNA,ABCB1,ABCC2,ABCC3,ABCC4,PPARG,KCNA3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Epigenetic regulator","Other nuclear protein","Ion channel",Protease,"Cytochrome P450","Primary active transporter",Transferase,Kinase,Reader,"Nuclear recep
tor","Voltage-gated ion channel","Cysteine protease","Cytochrome P450 family 2","ATP-binding cassette","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Potassium channels","Cystein
e protease CA clan","Cytochrome P450 family 2D","ABCB subfamily","CMGC protein kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cysteine
 protease C1A family","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group C member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Cytochrome P450","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Voltage-gated ion channels","CYP2 family:
 drug metabolising subset","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Potassium channels","Mitogen-activated p
rotein kinases (MAP kinases)","Voltage-gated potassium channels","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Cell Cycle",Disease,Hemostasis,"Gene expression (Transcription)","Neuronal System","Cellular responses to stress","Biological oxid
ations","Metabolism of lipids","Innate Immune System",Mitotic,"Abacavir transport and metabolism","Disorders of transmembrane transporters","Platelet activation","signaling and aggregation","RNA Polym
erase II Transcription","Potassium Channels","Cellular response to hypoxia","Phase I - Functionalization of compounds","Metabolism of steroids","Toll-like Receptor Cascades","M Phase","Abacavir transm
embrane transport","ABC transporter disorders","Response to elevated platelet cytosolic Ca2+","Generic Transcription Pathway","Voltage gated Potassium channels","Oxygen-dependent proline hydroxylation
 of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Defectiv
e ABCC2 causes DJS","Platelet degranulation","Transcriptional Regulation by MECP2",Xenobiotics,"Synthesis of bile acids and bile salts","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase",
"Recycling of bile acids and salts","MECP2 regulates transcription factors","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Nuclear E
nvelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"GK0582 inhibitor"}

> <synonyms>
{clofazimine,2030-63-9,2030639,"2030 63 9",Lamprene,Lampren,Chlofazimine,Clofazimina,Clofaziminum,"B 663 (Pharmaceutical)","Clofaziminum (INN-Latin)","Clofaziminum (INNLatin)","Clofaziminum (INN Latin
)","Clofazimina (INN-Spanish)","Clofazimina (INNSpanish)",1505974,Prestw-376,CLOFAZIMINE,Clofazimine}

> <pdid>
PD000250

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antilepretic,antituberculosis,antibacterial,Anti-infection}

> <pubchem_cids>
{2794}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 35 36  0  0  1  0            999 V2000
    5.0987    4.5037    0.0000 Ca  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3965    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9951    2.9985    0.0000 O   0  0
  -11.6927    5.2471    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2540    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5026    0.0000 O   0  5
  -15.5825   10.5074    0.0000 O   0  0
  -14.2935    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  5
  -15.5902    6.0087    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35  3  1  0
M  CHG  3   1   2  27  -1  30  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16072

> <plate>
PLATE 001

> <well>
A10

> <supplier_cmpd_name>
Folinic Acid Calcium Salt Pentahydrate

> <ctcr_id>
2448

> <supplier_cmpd_id>
T0148L

> <smiles>
[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"calcium folinate",1492-18-8,1492188,AKOS015960758,T6431,T0148L,T0148,1500364,Prestw-738,"Calcium Levofolinate","Folinic Acid Calcium Salt Pentahydrate","Calcium folinate","LEUCOVORIN CALCIUM
","Folinic acid calcium salt"}

> <pdid>

> <targets>
{}

> <classes>
{antianemic,"antidote to folic acid antagonists"}

> <pubchem_cids>
{15150,78759347,443893}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    7.6990   -1.4991    0.0000 C   0  0
    7.6990   -2.9991    0.0000 S   0  0
    7.6990   -4.4991    0.0000 O   0  0
    6.3997   -3.7487    0.0000 O   0  0
    8.9983   -3.7487    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16073

> <plate>
PLATE 001

> <well>
A11

> <supplier_cmpd_name>
Pefloxacin Mesylate

> <ctcr_id>
4400

> <supplier_cmpd_id>
T0425

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.C[S](O)(=O)=O

> <pd_targets>
{KDM4E,SKA,ALDH1A1,KMT2A,MEN1,HPGD,PARC,GYRA,TOP2A,TOPA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase
 and G1/S transition","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM comple
x"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"pefloxacin mesilate",CHEBI:50194,Perti,"Pefloxacin mesylate",70458-95-6,70458956,"Pefloxacin methanesulfonate","PEFLOXACINE MESYLATE","Pefloxacin (mesylate)",UNII-5IAD0UV3FH,UNII5IAD0UV3FH,"41 982 R
P","Pefloxacin mesylate (USAN)",5IAD0UV3FH,"Pefloxacinium mesylate",T0425,T0425L,SAM001246571,1505305,"Pefloxacin Mesylate","Pefloxacin Mesylate Dihydrate",CPD000387024}

> <pdid>
PD009999

> <targets>
{}

> <classes>
{antiproliferative,antibacterial}

> <pubchem_cids>
{24883450,119525}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  5  3  0  0  0  0            999 V2000
    5.1000    1.1254    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    2.5993    0.0004    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16074

> <plate>
PLATE 001

> <well>
B2

> <supplier_cmpd_name>
Guanidine hydrochloride

> <ctcr_id>
6539

> <supplier_cmpd_id>
T0415

> <smiles>
Cl.NC(N)=N

> <pd_targets>
{ALDH2,KCNA1,KCNA10,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNA7,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNQ1,KCNQ2,
KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS2,KCNS3,KCNV1,KCNV2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft","Metabolism of serotonin"}

> <broad_targets>
{ALDH2,DLG4,GAMT,RNASE1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{AKOS026749889,"Guanidine hydrochloride",50-01-1,50011,"Guanidinium chloride","guanidine HCl","Guanidine, monohydrochloride","GUANIDINE MONOHYDROCHLORIDE","Aminoformamidine hydrochloride","Aminomethan
amidine hydrochloride","Guanidine (hydrochloride)",guani,T0415,S4070,"Guanidine HCl"}

> <pdid>
PD009973

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{22280438,5742,5460839,10855382}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16075

> <plate>
PLATE 001

> <well>
B3

> <supplier_cmpd_name>
Mercaptopurine

> <ctcr_id>
3739

> <supplier_cmpd_id>
T0010

> <smiles>
S=C1NC=Nc2nc[nH]c12

> <pd_targets>
{ALDH1A1,FFP,ALD,PNP}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{Enzymes,"2.4.2.1 Purine-nucleoside phosphorylase"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of nucleotides","Phase I - Functionalization of compounds","Nucleobase catabolism","Ethanol oxidation","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW146,6-Mercaptopurine,6Mercaptopurine,mercaptopurine,50-44-2,50442,Purinethol,Mercapurin,6-Thiopurine,6Thiopurine,Leukerin,Leupurin,Mercaleukin,7H-purine-6-thiol,7Hpurine6thiol,6-Thioxopurine,6Th
ioxopurine,Puri-Nethol,PuriNethol,Ismipur,Mern,6-Thiohypoxanthine,6Thiohypoxanthine,6-Mercaptopurin,6Mercaptopurin,6-Purinethiol,6Purinethiol,Purimethol,Purinethiol,6-MP,6MP,1,755,NSC755,SAM002589937,
1500387,Prestw-1469,"NSC 755
NSC 755",Mercaptopurine,CPD000544948,MERCAPTOPURINE}

> <pdid>
PD001959

> <targets>
{}

> <classes>
{antineoplastic,Anti-metabolite,"purine antimetabolite"}

> <pubchem_cids>
{667490}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16076

> <plate>
PLATE 001

> <well>
B4

> <supplier_cmpd_name>
Uracil

> <ctcr_id>
10947

> <supplier_cmpd_id>
T0069

> <smiles>
O=c1[nH]ccc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Hydroxy-4(3H)-pyrimidinone,2Hydroxy4(3H)pyrimidinone,"SQ 6201","SQ 7726","SQ 8493","1,2,3,4-tetrahydropyrimidine-2,4-dione","1,2,3,4tetrahydropyrimidine2,4dione","BMS 205603-01","BMS 20560301",AI3-
25470,AI325470,UNII-56HH86ZVCT,UNII56HH86ZVCT,"NSC 3970",MFCD00006016,"2,4-Pyrimidinediol (9CI)","2,4Pyrimidinediol (9CI)",Uracil-5-d,Uracil5d,2-Hydroxy-4(1H)-pyrimidinone,2Hydroxy4(1H)pyrimidinone,CH
EBI:17568,py,T1310,T0069,Deracil,Uracil}

> <pdid>
PD001670

> <targets>
{RNA,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1174}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  0
  -15.5902    6.0086    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31  6  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16077

> <plate>
PLATE 001

> <well>
B5

> <supplier_cmpd_name>
Folic acid

> <ctcr_id>
1200

> <supplier_cmpd_id>
T0062

> <smiles>
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1

> <pd_targets>
{GAA,TSHR,DFRA17,KDM4E,ALDH1A1,ALD,POLB,KMT2A,MEN1,HSD17B10,HPGD,TDP1,SLCO1A3,TYMS,FOLR3,FOLR2,GLA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,Eraser,Reader,"Electrochemical transporter",Transferase,"Peptide receptor 
(family A GPCR)","Lysine demethylase",Bromodomain,"SLC superfamily of solute carriers","Glycohormone receptor","Jumonji domain-containing","SLC21/SLCO family of organic anion transporting polypeptides
"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","2.1.1.- Methyltransferases","Glycoprotein hormone receptors","1.14.11.- His
tone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Cell Cycle","Immune System","Diseases of metabolism","Infectious disease","Biological oxidations","Base Excision Repair","Metabolism of amino acids and derivatives","
Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","Metabolism of vitamins and cofactors","Diseases of carbohydrate metabolism","Leishmania infection","Phase I - Fun
ctionalization of compounds","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ
)","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Metabolism of water-soluble vitamins and cofactors","Sphingolipid metabolism","Glycogen storage diseases","Leishmania parasite gro
wth and survival","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","G1/S Transition","Metabolism of folate and pter
ines","Glycosphingolipid metabolism","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","PCNA-Dependent Long Patch Base Excision Repair","Bio
synthesis of D-series resolvins","G1/S-Specific Transcription","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{FOLR2,FOLR3,SLC19A1,SLC46A1}

> <broad_moa>
{"folate receptor ligand"}

> <synonyms>
{Prestw-627,Prestw627,"Folic acid","FOLIC ACID",SAM002264616,T0062,1502020,CPD000471860}

> <pdid>
PD001427

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite}

> <classes>
{hematopoietic vitamin,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6037}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16078

> <plate>
PLATE 001

> <well>
B6

> <supplier_cmpd_name>
Adenine

> <ctcr_id>
11561

> <supplier_cmpd_id>
T0064

> <smiles>
Nc1ncnc2c1[nH]cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACACB,ACP1,APRT,MTAP,PECR,SRPK2}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{adenine,73-24-5,73245,1H-Purin-6-amine,1HPurin6amine,6-Aminopurine,6Aminopurine,9H-Purin-6-amine,9HPurin6amine,7H-Purin-6-amine,7HPurin6amine,"Vitamin B4",Adenin,Adeninimine,Leuco-4,Leuco4,6-Amino-1H
-purine,6Amino1Hpurine,6-Amino-3H-purine,6Amino3Hpurine,6-Amino-7H-purine,6Amino7Hpurine,6-Amino-9H-purine,6Amino9Hpurine,"1,6-Dihydro-6-iminopurine","1,6Dihydro6iminopurine",3,6-Dihydro-6-iminopurine
,6Dihydro6iminopurine,T0064,Adenine}

> <pdid>

> <targets>
{"Adenine phosphoribosyltransferase"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{190}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 24  0  0  0  0            999 V2000
    9.5629   -0.4995    0.0000 Cl  0  0
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0575   -4.4127    0.0000 O   0  0
    7.0625   -7.0106    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 Cl  0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16079

> <plate>
PLATE 001

> <well>
B7

> <supplier_cmpd_name>
Bendamustine hydrochloride

> <ctcr_id>
4363

> <supplier_cmpd_id>
T0095

> <smiles>
Cl.Cn1c(CCCC(O)=O)nc2cc(ccc12)N(CCCl)CCCl

> <pd_targets>
{HDAC1,HDAC6,HDAC10,HDAC2,HDAC8,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second me
ssengers",Mitotic,"Disorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","M Phase","Pervasive developmental disorders","Transcriptional regulation by
 RUNX2","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone 
development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity","Mitotic Anaphase","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{"Bendamustine hydrochloride",3543-75-7,3543757,"Bendamustine HCl",Treanda,Ribomustin,Cytostasan,"Bendamustin hydrochloride",SDX-105,SDX105,"IMET 3393",Treakisym,"SyB L-0501","SyB L0501","Bendamustine
 (hydrochloride)",Bendeka,UNII-981Y8SX18M,UNII981Y8SX18M,"SDX 105",3,T0095,138783,S1212,"NSC 138783","Bendamustine HCl","bendamustine hydrochloride"}

> <pdid>
PD003516

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{77082,46863991}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 15 16  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15  9  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16080

> <plate>
PLATE 001

> <well>
B8

> <supplier_cmpd_name>
Zalcitabine

> <ctcr_id>
5855

> <supplier_cmpd_id>
T0110

> <smiles>
NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2

> <pd_targets>
{NFKB1,POL,LMNA,MAPT,ALB,MAPK1,KMT2A,MEN1,CXCR4}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Other nuclear protein","Secreted protein","Epigenetic regulator","Membrane receptor",Hydrolase,Kinase,Reader,"Family A G protein-coupled receptor","Protein Kinase",B
romodomain,"Peptide receptor (family A GPCR)","CMGC protein kinase group","Chemokine receptor","CMGC protein kinase MAPK family","CXC chemokine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Chemokine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK sub
family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Neuronal System",Metabolism,Disease,"Cytokine Signaling in Immune system",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","
Infectious disease","Signaling by Interleukins","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Receptor Cascades","HIV Infection","Inte
rleukin-1 family signaling","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","HIV Life
 Cycle","Interleukin-1 signaling","Mitotic Anaphase","Post NMDA receptor activation events","Recycling of bile acids and salts","MyD88 cascade initiated on plasma membrane","Early Phase of HIV Life Cy
cle","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Binding and entry of HIV virion","Initiation of 
Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{RESTW103,zalcitabine,7481-89-2,7481892,"2',3'-DIDEOXYCYTIDINE","2',3'DIDEOXYCYTIDINE",Dideoxycytidine,ddCyd,HIVID,"Cytidine, 2',3'-dideoxy-","Cytidine, 2',3'dideoxy",ddC,Zalcitibine,"Ro 24-2027/000",
"Ro 242027/000",UNII-6L3XT8CB3I,UNII6L3XT8CB3I,MFCD00012188,CHEMBL853,6L3XT8CB3I,78798-EP2305695A2,78798EP2305695A2,CHEBI:10101,NCGC00090705-08,NCGC0009070508,DSSTox_CID_37,DSSToxCID37,DSSTox-CID-37,"
DSSTox CID 37",T0110,SAM001246779,Prestw-1037,Zalcitabine,CPD000058253}

> <pdid>
PD001308

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
{24066}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 18 22  1  0
 22 13  1  0
 22 23  2  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16081

> <plate>
PLATE 001

> <well>
B9

> <supplier_cmpd_name>
Balofloxacin

> <ctcr_id>
5791

> <supplier_cmpd_id>
T0116

> <smiles>
CNC1CCCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Balofloxacin,127294-70-6,127294706,Bilimin,NCGC00167532-01,NCGC0016753201,"Balofloxacin (INN)",DSSTox_CID_26695,DSSToxCID26695,DSSTox-CID-26695,"DSSTox CID 26695",DSSTox_RID_81829,DSSToxRID81829,DSST
ox-RID-81829,"DSSTox RID 81829",UNII-Q022B63JPM,UNIIQ022B63JPM,DSSTox_GSID_46695,DSSToxGSID46695,DSSTox-GSID-46695,"DSSTox GSID 46695","Q 35",CAS-127294-70-6,CAS127294706,CHEMBL1210954,ACMC-20a7xm,ACM
C20a7xm,"BALOFLOXACIN 2-HYDRATE","BALOFLOXACIN 2HYDRATE",SCHEMBL134163,DTXSID5046695,HM,T0116,S2064}

> <pdid>
PD010869

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65958}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 35 36  0  0  1  0            999 V2000
    5.0987    4.5037    0.0000 Ca  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3965    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9951    2.9985    0.0000 O   0  0
  -11.6927    5.2471    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2540    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5026    0.0000 O   0  5
  -15.5825   10.5074    0.0000 O   0  0
  -14.2935    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  5
  -15.5902    6.0087    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35  3  1  0
M  CHG  3   1   2  27  -1  30  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16082

> <plate>
PLATE 001

> <well>
B10

> <supplier_cmpd_name>
Calcium folinate

> <ctcr_id>
2448

> <supplier_cmpd_id>
T0148

> <smiles>
[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"calcium folinate",1492-18-8,1492188,AKOS015960758,T6431,T0148L,T0148,1500364,Prestw-738,"Calcium Levofolinate","Folinic Acid Calcium Salt Pentahydrate","Calcium folinate","LEUCOVORIN CALCIUM
","Folinic acid calcium salt"}

> <pdid>

> <targets>
{}

> <classes>
{antianemic,"antidote to folic acid antagonists"}

> <pubchem_cids>
{15150,78759347,443893}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 14  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    4.2010   -3.2956    0.0000 S   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16083

> <plate>
PLATE 001

> <well>
B11

> <supplier_cmpd_name>
Oltipraz

> <ctcr_id>
11562

> <supplier_cmpd_id>
T0153

> <smiles>
Cc1c(ssc1=S)c1nccnc1

> <pd_targets>
{REP,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Transferase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Cytochrome P450","Viral protein targets","CYP1 family","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","SARS-CoV Infections","Phase I - Functionalization of compounds","SARS-CoV-2 Infection","Cytochrome P450 - arranged by substrate type",
"SARS-CoV-2 Genome Replication and Transcription",Xenobiotics,"Replication of the SARS-CoV-2 genome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ANG}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{64224-21-1,64224211,"4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione","4methyl5(pyrazin2yl)3H1,2dithiole3thione","RP 35972",Oltiprazum,"CCRIS 4048","NSC 347901","4-Methyl-5-pyrazinyl-3H-1,2-dithio
le-3-thione","4Methyl5pyrazinyl3H1,2dithiole3thione","RP-35,972","RP35,972","BRN 0978110",UNII-6N510JUL1Y,UNII6N510JUL1Y,3H-1,3H1,2-DITHIOLE-3-THIONE,2DITHIOLE3THIONE,4-METHYL,4METHYL,T0153,Oltipraz}

> <pdid>
PD001692

> <targets>
{Reverse Transcriptase,HIF/HIF Prolyl-Hydroxylase,HIV,Keap1-Nrf2}

> <classes>
{Microbiology&Virology,Anti-infection,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{47318}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 15 13  0  0  0  0            999 V2000
   11.4987   -0.7504    0.0000 Pt  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    6.3987    1.1246    0.0000 O   0  5
    6.3987   -0.3754    0.0000 C   0  0
    5.0994   -1.1250    0.0000 O   0  0
    7.6987   -1.1254    0.0000 C   0  0
    7.6987   -2.6254    0.0000 O   0  5
    8.9980   -0.3758    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  3   1   2  10  -1  14  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16084

> <plate>
PLATE 001

> <well>
C2

> <supplier_cmpd_name>
Oxaliplatin

> <ctcr_id>
2136

> <supplier_cmpd_id>
T0164

> <smiles>
[Pt++].NC1CCCCC1N.[O-]C(=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3671-39-4,3671394,61913-68-6,61913686,"S-Ropivacaine Mesilate","SRopivacaine Mesilate","cis-1,2-Diaminocyclohexanemalonatoplatinum(II)","cis1,2Diaminocyclohexanemalonatoplatinum(II)","cyclohexane-1,2
-diamine; oxalate; platinum(2+)","cyclohexane1,2diamine; oxalate; platinum(2+)","Platinum, (cis-cyclohexane-1,2-diammine)malonato-","Platinum, (ciscyclohexane1,2diammine)malonato",SCHEMBL965059,Platin
um,(cis-cyclohexane-1,(ciscyclohexane1,2-diammin,2diammin,T0164,S1224,Oxaliplatin}

> <pdid>
PD039104

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{77994}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 34 34  0  0  0  0            999 V2000
   15.4003    1.1322    0.0000 Cl  0  0
   12.9003    1.1322    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 10  1  0
 34 21  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16085

> <plate>
PLATE 001

> <well>
C3

> <supplier_cmpd_name>
Mitoxantrone hydrochloride

> <ctcr_id>
1609

> <supplier_cmpd_id>
T0158

> <smiles>
Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <pd_targets>
{NFKB1,STK33,ALOX15,UBA3,USP2,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPT,ROS1,MAPK1,BLM,NPSR1,MPG,KMT2A,MEN1,KDM4E,L3MBTL1,ALD,TP53,LMNA,RECQL,FTL,POLB,DYRK1A,PIM1,APEX1,RORC,PMP22,NFO,ALDH1A1,TOP2A,CHRM1,SL
CO1B3,BTK,CYP2D6,HIF1A,PKM,CYP1A2,POL,LANA1,THPO,IMPA1,BLA(TEM-2),NSD2,HTT,CYP3A4,PYK,SLC22A1,ABCB1,PAX8,ERBB2,HTR2C,CHRM2,ABCC1,MTOR,KCNH2,CHRM4,SLC22A2,NAE1,FYN,SLC47A2,SLC6A2,SLC47A1,CACNA1C,CACNA1
D,CACNA1F,CACNA1S,ABCG2,EGFR,SLC22A3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Kinase,Oxidoreductase,Ligas
e,Protease,"Family A G protein-coupled receptor",Reader,Eraser,"Nuclear receptor",Hydrolase,Isomerase,"Electrochemical transporter","Cytochrome P450",Writer,Transferase,"Primary active transporter","V
oltage-gated ion channel","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)",Bromodomain,"Lysine demethylase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor su
bfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein methyltransferase","Cytochrome P450 family 3","
ATP-binding cassette","Potassium channels","Voltage-gated calcium channel","CAMK protein kinase group","Cysteine protease CA clan","Other protein kinase group","TK protein kinase group","CMGC protein 
kinase group","Short peptide receptor (family A GPCR)","Jumonji domain-containing","MBT domain","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC21/SLCO family of organic anion 
transporting polypeptides","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SET domain","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","ABCB subfamily","AB
CC subfamily","Atypical protein kinase group","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","SLC06 neurotransmitter transporter family","ABCG subfamily
","CAMK protein kinase unique family","Cysteine protease C19 family","Other protein kinase CK2 family","Tyrosine protein kinase Sev family","CMGC protein kinase MAPK family","Neuropeptide receptor","C
MGC protein kinase DYRK family","CAMK protein kinase PIM family","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Tyrosine protein kinase Tec family","Cytochrome P450 
2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Serotonin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kin
ase ERK1","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzyme
s","Nuclear hormone receptors","DNA topoisomerases","SLC superfamily of solute carriers","Cytochrome P450","2.7.1.40 Pyruvate kinases","Inositol phosphate turnover","ATP-binding cassette transporter f
amily","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"CA: Cysteine (C) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","SLCO family of organ
ic anion transporting polypeptides","CYP2 family: drug metabolising subset","CYP1 family","Inositol monophosphatase","CYP3 family","SLC22 family of organic cation and anion transporters","ABCB subfami
ly","5-Hydroxytryptamine receptors","ABCC subfamily",Atypical,"Potassium channels","SLC47 family of multidrug and toxin extrusion transporters","SLC6 neurotransmitter transporter family","ABCG subfami
ly","CAMK-unique family","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","PIM family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Recept
or tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Type XVII RTKs: ROS receptors","Tec family","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Neuronal System","DNA Repair",Disease,"Cell Cycle","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular r
esponses to external stimuli",Hemostasis,"Transport of small molecules","Muscle contraction","Cytokine Signaling in Immune system","Metabolism of lipids","Innate Immune System","RNA Polymerase II Tran
scription","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Base Excision Repair","Cell Cycle Checkpoints",Mitotic,"Membrane Trafficking","Diseases of sig
nal transduction by growth factor receptors and second messengers","Nervous system development","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Metabolism of carbohydrates"
,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Abacavir transport and metabolism","Cardiac conduction","Disorders of transme
mbrane transporters","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","C-type lectin receptors (CLRs)","Generic Transcription Pathway","Neurotransmitter receptor
s and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Leishmania infection","Base-Excision Repair","AP Site Formation","G1/S DNA Damage Checkpoints","M Phas
e","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","FLT3 signaling in disease","EGR2 and SOX10-mediated initiation of Schwann cell 
myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Metabolism of steroids","Cellular response to hypoxia","Glucose metabolism","Platelet Aggregation (Plug Formation)","Synt
hesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Abacavir transmembrane transport","Axon guidance","Fatty acid metabolism","Phase
 3 - rapid repolarisation","HIV Infection","SLC transporter disorders","GPCR downstream signalling","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","CLEC7A (Dectin-1) signaling","T
ranscriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Leishmania parasite growth and survival",Depurination,"p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX3","Ethanol oxi
dation","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Parasite infection","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypox
ia-inducible Factor Alpha",Glycolysis,"Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Semaphorin interactions","Arachidonic acid m
etabolism","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Dectin-1 m
ediated noncanonical NF-kB signaling","Regulation of TP53 Activity","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","An
ti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Re
pair","STAT5 activation downstream of FLT3 ITD mutants","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Tr
anscription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Recycling of bile acids and salts","Leishmania phagocytosis",Xenobiotics,"Processing of DNA double
-strand break ends","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Organic cation transport","Sema4D in semaphorin signaling","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated ant
i-inflammatory cytokines production","Regulation of TP53 Activity through Methylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","FCGR3A-mediated p
hagocytosis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Sema4D induced cell migration and growth-cone collapse","Seroton
in receptors","Nef and signal transduction","EGFR Transactivation by Gastrin","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous D
NA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW38,"RESTW 38",AKOS015896216,AKOS015896367,FT-0628954,FT0628954,"FT 0628954",A835043,"Mitoxantrone hydrochloride",70476-82-3,70476823,"70476 82 3","Mitoxantrone dihydrochloride","Mitoxantrone HCl
",Novantrone,Novantron,"Mitoxantrone (dihydrochloride)","Mitoxantrone 2HCl",Mitozantrone,"MITOXANTHRONE HYDRO",T0158,1503278,Prestw-385,"MITOXANTHRONE HYDROCHLORIDE"}

> <pdid>
PD004112

> <targets>
{PKC,Topoisomerase}

> <classes>
{antineoplastic,Cell Cycle/DNA Damage,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{45108240,51082}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 31 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -7.9792    8.9707    0.0000 O   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9672   11.1982    0.0000 C   0  0  1  0  0  0
   -4.9612   12.3120    0.0000 C   0  0
   -5.4218   13.7403    0.0000 C   0  0
   -4.4158   14.8541    0.0000 C   0  0
   -4.8762   16.2817    0.0000 O   0  0
   -2.9492   14.5394    0.0000 O   0  0
   -7.4340   11.5161    0.0000 C   0  0
   -7.8928   12.9442    0.0000 O   0  0
   -8.4417   10.4050    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
  7 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16086

> <plate>
PLATE 001

> <well>
C4

> <supplier_cmpd_name>
Pemetrexed acid

> <ctcr_id>
10953

> <supplier_cmpd_id>
T0189

> <smiles>
Nc1nc(=O)c2c([nH]cc2CCc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]1

> <pd_targets>
{GART,TYMS,DHFR,THYA,FOLA,SHMT1,SLC46A1,FOLR2,ALOX15B,DFRA17,FOLR1,ATIC,SLC19A1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Ligase,Transferase,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC46 family of folate transporters","SLC19 family of vita
min transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"2.1.2.- Hydroxymethyl-","formyl- and related transferases","2.1.1.- Methyltransferases","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Eicosanoid turnover","SLC
46 family of folate transporters",Lipoxygenases,"SLC19 family of vitamin transporters"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of proteins","Metabolism of nucleotides",Mitotic,"Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Nucleobas
e biosynthesis","Mitotic G1 phase and G1/S transition","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Asparagine N-linked glycosylation","Purine ribonucleoside monophosp
hate biosynthesis","G1/S Transition","Metabolism of folate and pterines","Arachidonic acid metabolism","Transport to the Golgi and subsequent modification","G1/S-Specific Transcription","Synthesis of 
15-eicosatetraenoic acid derivatives","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{ATIC,DHFR,GART,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Pemetrexed,137281-23-3,"Pemetrexed disodium",Alimta,LY231514,UNII-04Q9AIZ7NO,"Pemetrexed acid",CHEBI:63616,04Q9AIZ7NO,LY-231514,C20H21N5O6,"137281-23-3 (free acid)","LY 231514",NSC-698037,LY-2315,"Al
imta (TN)",LYA,"Pemetrexed (INN:BAN)","HSDB 7316",1juj,"Pemetrexed (TN)","Pemetrexed (INN)","Alimta (TN) (Lilly)",SCHEMBL7968,"US9422297, Pemetrexed",CHEMBL225072,DTXSID2048329,"Premetrexed (Common mi
s-spelling)",ZINC1540998,BDBM50027656,CP0119,NSC698037,AKOS015896253,AKOS016842348,AC-1701,CS-1297,DB00642,NCGC00166414-11,NCGC00167517-01,NCGC00242485-01,AS-30680,HY-10820,DB-024764,P2288,A12668,D074
72,S-4927,41413-EP2270012A1,41413-EP2270013A1,41413-EP2305681A1,41413-EP2311838A1,41421-EP2270012A1,41421-EP2270013A1,41421-EP2305681A1,41421-EP2311838A1,89077-EP2270012A1,89077-EP2270013A1,89077-EP23
05681A1,AB01273937-01,281P233,Q415220,J-502393,"L-Glutamic acid,3-d)pyrimidin-5-yl)ethyl)benzoyl)-",1006872-74-7,T0189}

> <pdid>
PD009875

> <targets>
{DHFR,GARFT,"Thymidylate synthase"}

> <classes>
{"DNA Damage/DNA Repair",Metabolism}

> <pubchem_cids>
{135410875}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 31  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
    9.0933    0.7644    0.0000 C   0  0
    7.7919    1.5103    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   14.1997   -1.8694    0.0000 O   0  0
   15.4989   -1.1198    0.0000 P   0  0
   15.4989    0.3802    0.0000 O   0  0
   15.4989   -2.6198    0.0000 O   0  0
   16.7982   -1.8694    0.0000 O   0  0
   19.2996   -1.8694    0.0000 O   0  0
   20.5989   -1.1198    0.0000 P   0  0
   20.5989    0.3802    0.0000 O   0  0
   20.5989   -2.6198    0.0000 O   0  0
   21.8982   -1.8694    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 16  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16087

> <plate>
PLATE 001

> <well>
C5

> <supplier_cmpd_name>
Chloroquine diphosphate

> <ctcr_id>
6784

> <supplier_cmpd_id>
T0194

> <smiles>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O[P](O)(O)=O.O[P](O)(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW54,"Chloroquine diphosphate","Chloroquine phosphate",50-63-5,50635,"Aralen phosphate","Chloroquine bis(phosphate)","Chloroquine diphosphate salt",Arechin,Delagil,"Chloroquine (phosphate)","Ching
amin phosphate",Khingamin,Miniquine,Tanakan,Tanakene,Arale,T0194,1500179,Prestw-548,"CHLOROQUINE DIPHOSPHATE"}

> <pdid>

> <targets>
{Autophagy,ATM/ATR}

> <classes>
{antimalarial,antiamebic,antirheumatic,"intercalating agent"}

> <pubchem_cids>
{64927,43833344}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 10  6  0  0  0  0            999 V2000
   11.4000    0.3750    0.0000 Na  0  3
    8.9000    0.3750    0.0000 Na  0  3
    6.4000    0.3750    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 P   0  0
    3.8989   -0.7502    0.0000 O   0  5
    2.6000   -1.5000    0.0000 O   0  5
    3.8993    0.7496    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
M  CHG  6   1   1   2   1   3   1   4  -1   8  -1   9  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16088

> <plate>
PLATE 001

> <well>
C6

> <supplier_cmpd_name>
Foscarnet sodium

> <ctcr_id>
2415

> <supplier_cmpd_id>
T0220

> <smiles>
[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Foscarnet (sodium)",HY-B1318,HYB1318,NCGC00168467-01,NCGC0016846701,CS-0013080,CS0013080,"FOSCARNET SODIUM",63585-09-1,63585091,Foscavir,Triapten,"Trisodium carboxyphosphate","Trisodium phosphonofor
mate","Foscarnet sodique","Foscarneto sodico","Foscarnetum natricum",Foscarnet,T0220,1502019,"Foscarnet sodium"}

> <pdid>

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{4488958,44561}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 N   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 N   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 10  1  0
 22 23  1  0
 23  4  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16089

> <plate>
PLATE 001

> <well>
C7

> <supplier_cmpd_name>
Ciprofloxacin hydrochloride

> <ctcr_id>
3043

> <supplier_cmpd_id>
T0250

> <smiles>
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <pd_targets>
{HSD17B10,GYRA,GYRB,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,ALDH1A1,CYP1A2,PARC,PARE,TOP2B,MDTK,KDM4E,HRH3,HPGD,LMNA,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Other nuclear protein",Oxidoreductase,Isomerase,"Ligand-gated ion channel","Cytochrome P450","Primary active transporter",
Eraser,"Family A G protein-coupled receptor",Protease,"GABA-A receptor","Cytochrome P450 family 1","ATP-binding cassette","Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine prote
ase","Cytochrome P450 family 1A","ABCB subfamily","Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","Cytochrome P450 1A1","Histamine receptor","Cysteine protease C1A family"
}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","DNA topoisomerases","CYP1 family","1.14.11.- Histone demethylases","Histamine re
ceptors","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction","Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Post-translational protein modification","Signaling by GPCR
","Metabolism of lipids",Mitotic,"Branched-chain amino acid catabolism","Phase I - Functionalization of compounds",SUMOylation,"GPCR ligand binding","Biosynthesis of specialized proresolving mediators
 (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like rece
ptors)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","G0 and Early G1",Xenobiotics,"SUMOylation of DNA replication proteins","Amine ligand-binding receptors","Biosynthesis of D-
series resolvins","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Nu
clear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Cipro,A841426,1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazin-4-iumyl)-3-quinolinecarboxylate,1cyclopropyl6fluoro4oxo7(1piperazin4iumyl)3quinolinecarboxylate,"Cipro XR",ciprofloxacin,85721-33-1,85721331,
Ciprobay,Ciprofloxacine,Ciproxan,Ciprofloxacina,"Cipro IV",Ciprofloxacino,Ciprofloxacinum,Ciproflox,Ciproxina,BAY,T1640,T0250,1503614,Ciprofloxacin,"Ciprofloxacin hydrochloride",CIPROFLOXACIN}

> <pdid>
PD000974

> <targets>
{}

> <classes>
{fungicide,antibacterial}

> <pubchem_cids>
{4011971,2764}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16090

> <plate>
PLATE 001

> <well>
C8

> <supplier_cmpd_name>
Gemcitabine

> <ctcr_id>
2701

> <supplier_cmpd_id>
T0251

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F

> <pd_targets>
{REP,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B,TYMS,CMPK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","1.17.4.1 Ribonucleoside-diphosphate reductases","2.1.1.- Methyltransferases","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Metabolism of nucleotides","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphospha
tes","SARS-CoV-1 Infection","G1/S Transition","SARS-CoV-1 Genome Replication and Transcription","G1/S-Specific Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CMPK1,RRM1,RRM2,TYMS}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{gemcitabine,95058-81-4,95058814,"2'-Deoxy-2',2'-difluorocytidine","2'Deoxy2',2'difluorocytidine","2',2'-Difluorodeoxycytidine","2',2'Difluorodeoxycytidine","Gemcitabine HCl",dFdC,"GEMCITABINE HYDROCH
LORIDE","Cytidine, 2'-deoxy-2',2'-difluoro-","Cytidine, 2'deoxy2',2'difluoro","Gemcitabine free base",UNII-B76N6SBZ8R,UNIIB76N6SBZ8R,103882-84-4,103882844,LY188011,2',2'-,T0251,T6069,S1714,Prestw-1266
,Gemcitabine,Gemcitabine}

> <pdid>
PD003524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60750}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16091

> <plate>
PLATE 001

> <well>
C9

> <supplier_cmpd_name>
Cinoxacin

> <ctcr_id>
3761

> <supplier_cmpd_id>
T0274

> <smiles>
CCN1N=C(C(O)=O)C(=O)c2cc3OCOc3cc12

> <pd_targets>
{LMNA,TSHR,NS1,BLM,ALDH1A1,PMP22,KDM4E,GYRA,GYRB}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Unclassified protein",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Isomerase,"Peptide receptor (family A GPCR
)","Lysine demethylase","Glycohormone receptor","Jumonji domain-containing"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Glycoprotein hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Disease,"DNA Repair",Metabolism,"Developmental Biology",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Biological oxidations","Nervous system development","M Phase","Leis
hmania infection","Homology Directed Repair","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","Leishmania pa
rasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasi
te infection","HDR through Homologous Recombination (HRR)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","In
itiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW78,cinoxacin,28657-80-9,28657809,Cinobac,"Compound 64716",Cinobactin,Cinoxacine,Cinoxacino,Cinoxacinum,Uronorm,Cinx,UNII-LMK22VUH23,UNIILMK22VUH23,"1-Ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-
3-carboxylic acid","1Ethyl6,7methylenedioxy4(1H)oxocinnoline3carboxylic acid","NSC 304467",MLS000069630,1-ethyl-4-oxo-(1,1ethyl4oxo(1,3)dioxolo(4,5-,5,T0274,1500190,Prestw-780,Cinoxacin,CINOXACIN}

> <pdid>
PD002418

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{2762}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16092

> <plate>
PLATE 001

> <well>
C10

> <supplier_cmpd_name>
Clofarabine

> <ctcr_id>
7109

> <supplier_cmpd_id>
T0297

> <smiles>
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F

> <pd_targets>
{RRM2,PDE2A,RRM1,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Phosphodiesterase,Transferase,"Phosphodiesterase 2","Phosphodiesterase 2A"}

> <pathway_chembl>
{Enzymes,"1.17.4.1 Ribonucleoside-diphosphate reductases","Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Cell Cycle",Hemostasis,Metabolism,Mitotic,"Platelet homeostasis","Metabolism of nucleotides","Mitotic G1 phase and G1/S transition","Nitric oxide stimulates guanylate cyclase","Interconversion of nu
cleotide di- and triphosphates","G1/S Transition","cGMP effects","G1/S-Specific Transcription","E2F mediated regulation of DNA replication","Inhibition of replication initiation of damaged DNA by RB1/
E2F1"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Clofarabine,123318-82-1,123318821,Clolar,Evoltra,Clofarex,CAFdA,Cl-F-Ara-A,ClFAraA,C1-F-Ara-A,C1FAraA,UNII-762RDY0Y2H,UNII762RDY0Y2H,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-a
mine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)9Hpurin6amine,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)adenine,CHEBI:681569,762RDY0Y2H,
T0297,S1218,clofarabine}

> <pdid>
PD001322

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{119182}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 34  0  0  1  0            999 V2000
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -2.5245    2.0171    0.0000 N   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -0.9014    4.0465    0.0000 O   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.2445    5.9219    0.0000 F   0  0
   -4.6415    5.3761    0.0000 F   0  0
   -4.8674    3.8934    0.0000 F   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1866   -0.3858    0.0000 C   0  0
   -4.1219   -1.5585    0.0000 C   0  0
   -5.5842   -1.2247    0.0000 O   0  0
   -3.7881   -3.0209    0.0000 C   0  0
   -2.4366   -3.6717    0.0000 C   0  0
   -1.0852   -3.0209    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.3661   -4.1302    0.0000 O   0  0
    0.9167   -5.5255    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    4.8170   -4.7955    0.0000 C   0  0
   -4.9611   -3.9603    0.0000 S   0  0
   -4.7354   -5.4432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 23 24  1  0
 24  5  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28 29  1  0
 29 30  1  0
 20 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16093

> <plate>
PLATE 001

> <well>
C11

> <supplier_cmpd_name>
Colchicine

> <ctcr_id>
8186

> <supplier_cmpd_id>
T0320

> <smiles>
COc1cc2CC[C@H](NC(=O)C(F)(F)F)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-56PC0J2FKW,UNII56PC0J2FKW,"UNII 56PC0J2FKW",76129-16-3,76129163,"76129 16 3",IDN-5005,IDN5005,"IDN 5005",NSC320301,56PC0J2FKW,"COLCHICINE DERIV",MLS002703053,"Colchicine, 10-demethoxy-10-(methyl
thio)-17,17,17-trifluoro-","Colchicine, 10demethoxy10(methylthio)17,17,17trifluoro",Colchicine,10deme}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{330851}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 31 33  0  0  1  0            999 V2000
   12.2002   -0.3280    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9523    1.9974    0.0000 C   0  0  2  0  0  0
    6.4523    1.9998    0.0000 C   0  0
    7.2002    3.3000    0.0000 C   0  0
    6.4482    4.5979    0.0000 C   0  0
    4.9482    4.5955    0.0000 N   0  0
    4.2002    3.2953    0.0000 C   0  0  2  0  0  0
    2.7342    2.9815    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.9725   -5.0026    0.0000 C   0  0
    2.7205   -3.7024    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -5.1966   -3.0054    0.0000 O   0  0
   -3.8941   -5.2531    0.0000 O   0  0
    9.7002   -0.3280    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 14  6  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 23 27  1  0
 27  4  1  0
 27 18  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
M  CHG  2   1  -1  31   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16094

> <plate>
PLATE 001

> <well>
D2

> <supplier_cmpd_name>
Moxifloxacin hydrochloride

> <ctcr_id>
1913

> <supplier_cmpd_id>
T0331

> <smiles>
[Cl-].COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O.[H+]

> <pd_targets>
{SKA,GYRA,GYRB,PARC,KCNH2,SCN5A,PARE,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Isomerase,"Voltage-gated ion channel","Potassium channels","Voltage-gated sodium channel","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","DNA topoisomerases","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Developmental Biology","Cell Cycle","Cardiac conduction","Nervous system development",Mitotic,"Phase 3 - rapid repolarisation","Axon guidance","Mitotic G1 phase and G1/S transit
ion","L1CAM interactions","G0 and Early G1","Interaction between L1 and Ankyrins","Transcription of E2F targets under negative control by DREAM complex"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{AC-1275,BCP9000963,"Moxifloxacin hydrochloride",186826-86-8,"Moxifloxacin HCl",Avelox,Avalox,Vigamox,"Moxifloxacin (Hydrochloride)","BAY 12-8039",Izilox,UNII-C53598599T,Bay-12-8039,CHEBI:7008,Moxeza,
MFCD00949117,C53598599T,DSSTox_CID_25921,DSSTox_RID_81224,DSSTox_GSID_45921,"Moxifloxacine hydrochloride","186826-86-8 (HCl); 354812-41-2 (free base)",Octegra,Actira,"Vigamox (TN)","Avelox (TN)",MFLX,
CAS-186826-86-8,Moxivig,Vegamox,"BAY12-8039 HCl","Moxifloxacin, HCl",NCGC00095130-01,BAY12-8039,"Moxifloxacin hydrochloride (USAN:USP)","AVELOX IN SODIUM CHLORIDE 0.8 IN PLASTIC CONTAINER",CPD00046918
5,cc-97,C21H25ClFN3O4,SCHEMBL37285,MLS001401368,CHEMBL1200735,DTXSID4045921,ACT02692,AMY25227,BCP03623,Tox21_111439,AL-15469A,CM0156,"Moxifloxacin hydrochloride (JAN/USP)",AKOS015920132,AKOS016015225,
CCG-100924,CS-1063,KS-1181,NC00174,NCGC00271749-02,AT-15459,HY-66011,O381,SMR000469185,BCP0726000173,AB0016427,"Moxifloxacin hydrochloride, >=98 (HPLC)",M2479,S1465,SW197554-3,D00874,S-3681,826M868,Q2
7107395,"186826-86-8  151096-09-2(base)","Moxifloxacin hydrochloride, VETRANAL(TM), analytical standard","Moxifloxacin hydrochloride, European Pharmacopoeia (EP) Reference Standard",SAM001246654}

> <pdid>
PD010166

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101526}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16095

> <plate>
PLATE 001

> <well>
D3

> <supplier_cmpd_name>
Rosiglitazone

> <ctcr_id>
5579

> <supplier_cmpd_id>
T0334

> <smiles>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3

> <pd_targets>
{PPARD,TRPC5,PPARA,PPARG,FFAR1,MAOA,CISD2,MAOB,AGTR1A,ABCB11,CISD1,CYP3A4,HSD17B10,KDM4E,HPGD,LMNA,RXRA,RARG,ABCC4,KCNH2,SLC10A1,CA2,TBXAS1,TRPM3,ACSL4}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Membrane receptor",Enzyme,"Unclassified protein",Transporter,"Epigenetic regulator","Other nuclear protein","Nuclear receptor","Voltage-gated ion channel","Famil
y A G protein-coupled receptor",Oxidoreductase,"Primary active transporter","Cytochrome P450",Eraser,"Electrochemical transporter",Lyase,"Nuclear hormone receptor subfamily 1","Transient receptor pote
ntial channel","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 2
","Potassium channels","SLC superfamily of solute carriers","Cytochrome P450 family 5","Nuclear hormone receptor subfamily 1 group C","Lipid-like ligand receptor (family A GPCR)","Short peptide recept
or (family A GPCR)","ABCB subfamily","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B","ABCC subfami
ly","Voltage-gated potassium channel","SLC10 family of sodium-bile acid co-transporters","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor s
ubfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Free fatty acid receptor","Angiotensin receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 2 group
 B member 1","Nuclear hormone receptor subfamily 1 group B member 3","Cytochrome P450 5A1"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","G protein-coupled receptors","Catecholamine turnover","ATP-binding cassette transporter family"
,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","SLC superfamily of solute carriers","Carbonic anhydrases","1C. Peroxisome proliferator-activated receptors","Transient Receptor 
Potential channels","Free fatty acid receptors","Angiotensin receptors","ABCB subfamily","CYP3 family","1.14.11.- Histone demethylases","Prostaglandin synthases","2B. Retinoid X receptors","1B. Retino
ic acid receptors","ABCC subfamily","Potassium channels","SLC10 family of sodium-bile acid co-transporters",CYP5,"CYP7 and CYP8 families","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Gene expression (Transcription)","Cell Cycle",Hemostasis,"Muscle contraction","Transport of small molecules","The citric acid (TCA) cycle and respiratory electron 
transport","Nervous system development","Metabolism of lipids","RNA Polymerase II Transcription","Integration of energy metabolism","Biological oxidations","Metabolism of amino acids and derivatives",
Mitotic,"Platelet activation","signaling and aggregation","Cardiac conduction","O2/CO2 exchange in erythrocytes","Ion channel transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Axon guidanc
e","Metabolism of steroids","Generic Transcription Pathway","Regulation of insulin secretion","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Br
anched-chain amino acid catabolism","M Phase","Response to elevated platelet cytosolic Ca2+","Phase 3 - rapid repolarisation","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing 
channels","Pyruvate metabolism","Netrin-1 signaling","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Free fatty acids regulate insulin secretion","Amin
e Oxidase reactions","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Nuclear Receptor transcription pathway","Platelet degranulation","Cytochr
ome P450 - arranged by substrate type","TRP channels","Regulation of pyruvate dehydrogenase (PDH) complex","Role of second messengers in netrin-1 signaling","Activation of gene expression by SREBF (SR
EBP)","MECP2 regulates transcription factors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of b
ile acids and bile salts","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Mitotic Anaphase","Recycling of bile acids and salts",Eicosanoids,"Intracellular metabolism of fatty acids re
gulates insulin secretion","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bi
le salts via 27-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FFAR1,PPARG,TRPC5,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{rosiglitazone,122320-73-4,122320734,Avandia,"5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(Methyl(pyridin2yl)amino)ethoxy)benzyl)thiazolidine2,4dione",Brl-49653,Brl4
9653,Rosiglizole,"Brl 49653","rosiglitazone (Avandia)",BRL49653,Avandaryl,"TDZ 01",Avandamet,C18H19N3O3S,CHEBI:50122,MFCD0087176,T0334,1504263,Rosiglitazone,ROSIGLITAZONE}

> <pdid>
PD010041

> <targets>
{Autophagy,Ferroptosis,PPAR,TRP Channel}

> <classes>
{antidiabetic,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{77999}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16096

> <plate>
PLATE 001

> <well>
D4

> <supplier_cmpd_name>
Osalmid

> <ctcr_id>
10975

> <supplier_cmpd_id>
T0353

> <smiles>
Oc1ccc(NC(=O)c2ccccc2O)cc1

> <pd_targets>
{HSD17B10,LMNA,HPGD,STX1,KMT2A,MEN1,HTT,TP53,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor",Oxidoreductase,Reader,Eraser,Hydrolase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"
}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Branch
ed-chain amino acid catabolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic Metaphase and Anaphase","Bi
osynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Mitotic Anaphase","Biosynthesis of D-series resolvins","Regulation of MECP2 expression
 and activity","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{osalmid,526-18-1,526181,2-Hydroxy-N-(4-hydroxyphenyl)benzamide,2HydroxyN(4hydroxyphenyl)benzamide,Oxaphenamide,Osalmide,4'-Hydroxysalicylanilide,4'Hydroxysalicylanilide,Oxaphenamid,Salmidochol,Oksafe
namid,Auxobil,Dribazil,Enidran,Saryuurin,Bilene,Driol,Driol-labaz,Driollabaz,Bilocol,Benzamide,2-hydroxy-N-(4-hydroxyphenyl,2hydroxyN(4hydroxyphenyl,T0353,Osalmid}

> <pdid>
PD013787

> <targets>
{RR,HBV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{4602}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
    6.3982    2.6148    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  3
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6016    7.4994    0.0000 N   0  0
   -1.3018    8.2481    0.0000 C   0  0
   -3.8996    8.2512    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
M  CHG  2   1  -1  11   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16097

> <plate>
PLATE 001

> <well>
D5

> <supplier_cmpd_name>
Crystal Violet

> <ctcr_id>
5974

> <supplier_cmpd_id>
T1343L

> <smiles>
[Cl-].CN(C)c1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"crystal violet (basic violet 3)","Crystal violet","gentian violet",548-62-9,548629,"Basic violet 3","Hexamethylpararosaniline chloride","Aniline Violet","methylrosanilinium chloride","Methyl Violet 
10B","Methylrosaniline chloride","Hexamethyl V",1500315,"GENTIAN VIOLET"}

> <pdid>

> <targets>
{}

> <classes>
{anthelmintic,antibacterial}

> <pubchem_cids>
{23424024,11057}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 48 49  0  0  1  0            999 V2000
   16.4060   -2.8271    0.0000 O   0  0
   13.9060   -2.8271    0.0000 O   0  0
   11.4060   -2.8271    0.0000 O   0  0
    8.9060   -2.8271    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0081  -12.0011    0.0000 N   0  0
    1.3060  -12.7532    0.0000 C   0  0
    1.3036  -14.2532    0.0000 C   0  0
    0.0034  -15.0012    0.0000 C   0  0
   -1.2944  -14.2491    0.0000 C   0  0
   -1.2921  -12.7491    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0  1  0  0  0
   -1.6934    7.9974    0.0000 O   0  0
   -1.4104    5.3957    0.0000 C   0  0
   -2.8925    5.1650    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
    6.4060   -2.8271    0.0000 H   0  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 22 38  1  0
 38 39  2  0
 39  7  1  0
 39 19  1  0
 14 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 13  1  0
M  CHG  2   4  -1  48   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16098

> <plate>
PLATE 001

> <well>
D6

> <supplier_cmpd_name>
Irinotecan hydrochloride trihydrate

> <ctcr_id>
1738

> <supplier_cmpd_id>
T0486

> <smiles>
O.O.O.[Cl-].CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4.[H+]

> <pd_targets>
{RMLC,NCOA1,NCOA3,HPGD,ALDH1A1,GLA,LMNA,KDM4E,HSD17B10,GAA,ACHE,MMP1,CYP3A4,PAX8,ADRA2C,SLC47A1,SLC22A3,SLC47A2,SLC22A1,CHRM4,SLC22A2,TOP1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Isomerase,Writer,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450","Family A G pr
otein-coupled receptor","Electrochemical transporter","Histone acetyltransferase","Lysine demethylase","Cysteine protease","Metallo protease","Cytochrome P450 family 3","Small molecule receptor (famil
y A GPCR)","SLC superfamily of solute carriers","SRC family","Jumonji domain-containing","Cysteine protease CA clan","Metallo protease MAM clan","Cytochrome P450 family 3A","Monoamine receptor","SLC47
 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Metallo protease M10A subfamily","Cytochrome P450 3A4","A
drenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Acetylcholine turnover","Peptidases and proteinases","Cytochrome P450","G protein-coupled re
ceptors","SLC superfamily of solute carriers","DNA topoisomerases","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",
"CYP3 family",Adrenoceptors,"SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Acetylcholine receptors (muscarinic)","M10: Matrix met
allopeptidase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations",Mitotic,"Metabolism of ami
no acids and derivatives","Diseases of metabolism","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Metabolis
m of steroids","Regulation of lipid metabolism by PPARalpha","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Sphingolipid metabolism","M Phase",
"Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Phospholipid metabolism","Signaling by Interleukins","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds",SUMOylation,"Bile acid and bile salt metabolism","PPARA activates gene expression","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Glycosphingolipid metabolism","
Mitotic Metaphase and Anaphase","Glycogen storage diseases","Glycerophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion
/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen storage disease type II (G
AA)","Synthesis of PC","Biosynthesis of maresins","Amine ligand-binding receptors","Organic cation transport","SUMOylation of DNA replication proteins","Synthesis of bile acids and bile salts via 27-h
ydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP1,TOP1MT}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW149,"IRINOTECAN HYDROCHLORIDE Trihydrate",136572-09-3,136572093,"Irinotecan Hcl Trihydrate",Camptosar,Campto,"CPT 11",Onivyde,UNII-042LAQ1IIS,UNII042LAQ1IIS,"CPT-11 Trihydrate","CPT11 Trihydrate
","Irinotecan (hydrochloride trihydrate)",CPT-11,CPT11,042LAQ1IIS,"Irinotecan hydrochloride hydrate",I,S2217,Prestw-1494,"Irinotecan HCl Trihydrate","Irinotecan hydrochloride trihydrate"}

> <pdid>
PD009733

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60837,46911859}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16099

> <plate>
PLATE 001

> <well>
D7

> <supplier_cmpd_name>
Dihydrothymine

> <ctcr_id>
11563

> <supplier_cmpd_id>
T0532

> <smiles>
CC1CNC(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dihydrothymine,"5,6-Dihydro-5-methyluracil","5,6Dihydro5methyluracil",696-04-8,696048,"5,6-Dihydrothymine","5,6Dihydrothymine","5-Methyl-5,6-dihydrouracil","5Methyl5,6dihydrouracil","5-Methyldihydrop
yrimidine-2,4(1H,3H)-dione","5Methyldihydropyrimidine2,4(1H,3H)dione","5-methyl-1,3-diazinane-2,4-dione","5methyl1,3diazinane2,4dione","Hydrouracil, 5-methyl-","Hydrouracil, 5methyl",2,4(1H,3H)-Pyrimi
dinedione,3H)Pyrimidinedione,dih,T0532}

> <pdid>
PD055545

> <targets>
{"Nucleoside Analogue"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{93556}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 12 13  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  5  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16100

> <plate>
PLATE 001

> <well>
D8

> <supplier_cmpd_name>
7-Methylxanthine

> <ctcr_id>
11564

> <supplier_cmpd_id>
T0543

> <smiles>
Cn1cnc2c1c(=O)[nH]c(=O)[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{METHYLXANTHIN,7-Methylxanthine,7Methylxanthine,552-62-5,552625,Heteroxanthine,7-Methylxanthin,7Methylxanthin,"2,6-Dihydroxy-7-methylpurine","2,6Dihydroxy7methylpurine","Xanthine, 7-methyl-","Xanthine
, 7methyl","7-Methyl-1H-purine-2,6(3H,7H)-dione","7Methyl1Hpurine2,6(3H,7H)dione","7-methyl-3H-purine-2,6-dione","7methyl3Hpurine2,6dione","3,7-Dihydro-7-methyl-1H-purine-2,6-dione","3,7Dihydro7methyl
1Hpurine2,6dione",1H-Purine-2,1HPurine2,6-d,6d,T0543}

> <pdid>

> <targets>
{Nucleoside Antimetabolite/Analog,Endogenous Metabolite}

> <classes>
{DNA Damage/DNA Repair,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68374}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 14 14  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 12 13  1  0
 13  3  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16101

> <plate>
PLATE 001

> <well>
D9

> <supplier_cmpd_name>
Theophylline monohydrate

> <ctcr_id>
1174

> <supplier_cmpd_id>
T1083L

> <smiles>
O.CN1C(=O)N(C)c2nc[nH]c2C1=O

> <pd_targets>
{LEF,RORC,MAPT,CYP1A2,LMNA,ADORA3,ADORA1,PDE1A,PDE1B,PDE3B,ADORA2A,ADORA2B,HIF1A,ALPL,PIK3CD,PDE4A,PDE4B,PDE4C,PDE4D,P2RY2,FFP,TMIGD3,PDE3A,HDAC2,PDE5A,BLM}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator",Protease,"Nuclear receptor","Cytochrome P450","Family
 A G protein-coupled receptor",Phosphodiesterase,Phosphatase,Transferase,Eraser,"Metallo protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Small molecule receptor (family A 
GPCR)","Phosphodiesterase 1","Phosphodiesterase 3","Phosphodiesterase 4","Histone deacetylase","Phosphodiesterase 5","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochr
ome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Phosphodiesterase 1A","Phosphodiesterase 1B","Phosphodiesterase 3B","Phosphodiesterase 4A","Phosphodiesterase 3A","HDAC class I","Phosph
odiesterase 4B","Phosphodiesterase 5A","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Adenosine receptor","Purine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1F. Retinoi
c acid-related orphans","CYP1 family","Adenosine receptors",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Lipid modifying kinases","P2Y receptors","3.5.1.- Histone deacetylases (HDACs)",Phospha
tidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Neuronal System",Metabolism,"Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Metabolism of proteins","Immune System",Hemostasis,
"DNA Repair","Infectious disease","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"Signaling by GPCR","Intracellular signaling by second messe
ngers","Cellular responses to stress","Post-translational protein modification","Cytokine Signaling in Immune system","Platelet homeostasis","DNA Double-Strand Break Repair","Uptake and actions of bac
terial toxins","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Leishmania 
infection","DAG and IP3 signaling","Cellular response to hypoxia","Post-translational modification: synthesis of GPI-anchored proteins","Signaling by Interleukins","GPCR downstream signalling","Nitric
 oxide stimulates guanylate cyclase","Homology Directed Repair","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Cy
tochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","CaM pathway","Oxygen-dependent proline hy
droxylation of Hypoxia-inducible Factor Alpha",Interleukin-3,"Interleukin-5 and GM-CSF signaling","G alpha (s) signalling events","G alpha (i) signalling events","Transcriptional Regulation by TP53","
cGMP effects","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events",Xenobiotics,"Mit
otic Anaphase","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Calmodulin induced events","Interleukin receptor SHC signaling","Opioid Si
gnalling","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nucle
ar Envelope (NE) Reassembly","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Cam-PDE 1 activation","P2Y receptors","DARPP-32 events","Regulation of TP53 Activity th
rough Acetylation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3,HDAC2,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{"Theophylline monohydrate",5967-84-0,5967840,"1,3-Dimethylxanthine monohydrate","1,3Dimethylxanthine monohydrate",Aquaphyllin,Elixomin,Theolixir,Theophyl,Dimethylxanthine,"Elixophyllin SR",Theophylli
ne-SR,TheophyllineSR,Somophyllin-CRT,SomophyllinCRT,"Aerolate SR",Theolair-SR,TheolairSR,Theophyl-SR,TheophylSR,Uni-Dur,UniDur,The,T1083L,T1083,Prestw-873,Theophylline}

> <pdid>
PD001734

> <targets>
{Adenosine Receptor,Autophagy,Endogenous Metabolite,Phosphodiesterase (PDE)}

> <classes>
{Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{91268}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16102

> <plate>
PLATE 001

> <well>
D10

> <supplier_cmpd_name>
Cytidine

> <ctcr_id>
3126

> <supplier_cmpd_id>
T1591L

> <smiles>
OCC1OC(C(O)C1O)N2C=CC(=N)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cytarabin,.beta.-Arabinosylcytosine,.beta.Arabinosylcytosine,".beta.-Cytosine arabinoside",".beta.Cytosine arabinoside",.beta.-D-Arabinosylcytosine,.beta.DArabinosylcytosine,Cytosine-.beta.-arabinosi
de,Cytosine.beta.arabinoside,Aracytidine,Cytarabinoside,Spongocytidine,1.beta.-D-Arabinosylcytosine,1.beta.DArabinosylcytosine,Alexan,MLS003389283,"Cytosine, .beta.-D-arabinoside","Cytosine, .beta.Dar
abinoside",S2053,Cytidine}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{596}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    5.0973   -2.5078    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.1607   -3.8779    0.0000 S   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5151    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16103

> <plate>
PLATE 001

> <well>
D11

> <supplier_cmpd_name>
Pioglitazone hydrochloride

> <ctcr_id>
1468

> <supplier_cmpd_id>
T0214L

> <smiles>
Cl.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

> <pd_targets>
{FABI,ABCB11,PPARA,CISD2,PPARG,CISD1,MAOB,ALDH1A1,AKR1B1,CYP3A4,ABCC4,MAOA,CA2,RXRA,TRPM3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Unclassified protein",Oxidoreductase,"Primary active transporter","Nuclear receptor","Cytochrome P450",Lyase,"ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","ATP-binding cassette transporter family","Nuclear hormone receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Cytochrome P450","Carbonic anhy
drases","Voltage-gated ion channels","ABCB subfamily","1C. Peroxisome proliferator-activated receptors","CYP3 family","ABCC subfamily","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Platelet activation","signalin
g and aggregation","O2/CO2 exchange in erythrocytes","Ion channel transport","Metabolism of steroids","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Bile acid and bile salt metabol
ism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Amine Oxidase reactions","Ethanol oxidation","Metabolism of steroid hormones","Biosynthesis of DHA
-derived SPMs","Platelet degranulation","TRP channels","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Biogenic amine
s are oxidatively deaminated to aldehydes by MAOA and MAOB","Pregnenolone biosynthesis","Biosynthesis of maresins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis 
of maresin-like SPMs"}

> <broad_targets>
{PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{"pioglitazone hydrochloride",112529-15-4,112529154,"Pioglitazone HCl","Pioglitazone (hydrochloride)",U-72107A,U72107A,MFCD04975446,C19H21ClN2O3S,"112529-15-4 (HCl)","112529154 (HCl)",Glustin,Zactos,N
CGC00095131-01,NCGC0009513101,"Pioditazone hydrochloride","Actos (TN)",DSSTox_,DSSTox,DSSTox-,T0214L,SAM001246600,1504401,"Pioglitazone hydrochloride",CPD000469167,"PIOGLITAZONE HYDROCHLORIDE"}

> <pdid>
PD009788

> <targets>
{Ferroptosis,PPAR}

> <classes>
{antidiabetic,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{60560,23137834,91810984}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16104

> <plate>
PLATE 001

> <well>
E2

> <supplier_cmpd_name>
Daidzein

> <ctcr_id>
2933

> <supplier_cmpd_id>
T1238

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <pd_targets>
{MAOA,MAOB,ESR1,ESR2,KDM4E,SMN1,FABZ,ALDH1A1,HPGD,TP53,CA4,MAPT,NPC1,CYP3A4,NA,HSD17B10,PMP22,THPO,CYP1A2,CA12,CA7,CYP2C19,BLM,CYP2D6,CYP2C9,PYK,ALDH2,LMNA,NFKB1,PKM,RAB9A,AKR1B10,CYP19A1,UGT1A1,CACNA
1C,TRPC5,ESRRG,ESRRB,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,"Unclassified protein","Other nuclear protein","Ion channel",Oxidoreductase,"Nuclear receptor",Eraser,Reader
,Lyase,"Cytochrome P450",Hydrolase,Transferase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 3","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 
3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 19","Voltage-gated calcium channel","Transient receptor potential channel","Nuclear hormone receptor subfamily 3 group 
A","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 19A","Nuclear horm
one receptor subfamily 3 group B","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrom
e P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 19A1","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear
 hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Carbonic anhydrases","SLC superfamily of solute carriers","Cytochrome P4
50","1.-.-.- Oxidoreductases","2.7.1.40 Pyruvate kinases","UDP glucuronosyltransferases (UGT)","Voltage-gated ion channels","Steroid hormone receptors","1.14.11.- Histone demethylases","Prostaglandin 
synthases","SLC65 NPC-type cholesterol transporters","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Voltage-gated calcium channels","
Transient Receptor Potential channels","3B. Estrogen-related receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Metabolism of RNA",Metabolism,"Cell Cycle","Transport of small molecules","Neuronal System","Developmental Biology",Hemostasis,"DNA Repair","I
mmune System",Disease,"RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of non-coding RNA","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpo
ints","O2/CO2 exchange in erythrocytes","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of amino acids and derivatives","Nervous system dev
elopment","Platelet activation","signaling and aggregation","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system","Metabolism of carbo
hydrates","Infectious disease","Signaling by Rho GTPases","Metabolism of vitamins and cofactors","Diseases of metabolism","Generic Transcription Pathway","PIP3 activates AKT signaling","snRNP Assembly
","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Erythrocytes take up carbon dioxide and release oxygen","Neurotr
ansmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platel
et Aggregation (Plug Formation)","Homology Directed Repair","Neurotransmitter clearance","M Phase","Signaling by Interleukins","Glucose metabolism","Influenza Infection","Rho GTPase cycle","Metabolism
 of fat-soluble vitamins","Metabolic disorders of biological oxidation enzymes","Axon guidance","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Ethanol oxidation",
"Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","LDL clearance","Cytochrome P450 - arranged by substrate type","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Serotonin clearance from the synaptic cleft","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling",Glycolysis,"Vi
rus Assembly and Release","RHOBTB GTPase Cycle","Retinoid metabolism and transport","Defective UGT1A1 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","Netrin-1 signaling","Nuclear R
eceptor transcription pathway","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of D-seri
es resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"HDR through Homologous Recombination (HRR)","Metabolism of serotonin
","Mitotic Anaphase","Interleukin-1 signaling","Assembly of Viral Components at the Budding Site","RHOBTB3 ATPase cycle","Endogenous sterols","NCAM1 interactions","Role of second messengers in netrin-
1 signaling","Regulation of RUNX2 expression and activity","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Transport of HA trimer","NA 
tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ini
tiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESRRA,ESRRB,ESRRG,TRPC5}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{daidzein,486-66-8,486668,"4',7-Dihydroxyisoflavone","4',7Dihydroxyisoflavone",Daidzeol,"7,4'-Dihydroxyisoflavone","7,4'Dihydroxyisoflavone",7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one,7hydroxy3(4h
ydroxyphenyl)4Hchromen4one,7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,7hydroxy3(4hydroxyphenyl)chromen4one,7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7Hydroxy3(4hydroxyphenyl)4H1benzopyran4on
e,4H-1-Benzopyran-4-one,4H1Benzopyran4one,T1238,ST-110,200789,Daidzein,DAIDZEIN}

> <pdid>
PD002203

> <targets>
{"Negative control for Genistein."}

> <classes>
{phytoestrogen}

> <pubchem_cids>
{5281708}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16105

> <plate>
PLATE 001

> <well>
E3

> <supplier_cmpd_name>
Floxuridine

> <ctcr_id>
2655

> <supplier_cmpd_id>
T0964

> <smiles>
OCC1OC(CC1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{SMN1,MAPT,TMK,TK1,ALDH1A1,TP53,CHRM1,KMT2A,MEN1,MTOR,TYMS,LMNA,TGR,SKA,UL23}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor",Reader,Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,"Methyl-lysine/argini
ne binding protein","Small molecule receptor (family A GPCR)",Bromodomain,"Protein Kinase","Tudor domain","Monoamine receptor","Atypical protein kinase group","Acetylcholine receptor","Atypical protei
n kinase PIKK family","Atypical protein kinase FRAP subfamily","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Metabolism of non-coding RNA","Transmission across Chemical Synapses",Mitotic,"B
iological oxidations","Cell Cycle Checkpoints","Signaling by GPCR","RNA Polymerase II Transcription","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phas
e and G1/S transition","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","GPCR ligand binding","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic eve
nts","G1/S Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Post NMDA receptor activation events"
,"G1/S-Specific Transcription","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Stabilization of p53","M
uscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","M Phase","Mitotic Metaphase and A
naphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","DNA synthesis inhibitor"}

> <synonyms>
{5-Fluoro-2'-deoxyuridine,5Fluoro2'deoxyuridine,"5 Fluoro 2' deoxyuridine",Floxuridin,FdUrd,Deoxyfluorouridine,"NSC 27640","Uridine, 2'-deoxy-5-fluoro-","Uridine, 2'deoxy5fluoro","Uridine, 2' deoxy 5 
fluoro",2968-28-7,2968287,"2968 28 7",5-FUD,5FUD,27640,SAM002589947,Floxuridine,CPD001496941}

> <pdid>
PD001094

> <targets>
{}

> <classes>
{"Thymidylate synthetase inhibitor"}

> <pubchem_cids>
{3363}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 45 47  0  0  1  0            999 V2000
   10.2876    2.6226    0.0000 Na  0  3
    7.7827    2.5211    0.0000 C   0  0
    7.7876    1.5211    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4865    3.7630    0.0000 C   0  0
    7.3533    3.2645    0.0000 N   0  0
    6.4844    5.2630    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    2.5923    1.5001    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 N   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4945   -0.7546    0.0000 O   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
  -11.6957    3.7431    0.0000 O   0  5
   -9.0976    3.7432    0.0000 C   0  0
   -9.0945    5.2440    0.0000 C   0  0
   -7.7937    5.9926    0.0000 C   0  0
   -7.7907    7.4934    0.0000 C   0  0
   -6.4906    8.2416    0.0000 C   0  0
   -9.0885    8.2457    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7754    0.0485    0.0000 C   0  0
    6.4671   -2.2361    0.0000 C   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 29 35  2  0
 35 24  1  0
 20 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 17  1  0
 39 40  2  0
 40 14  1  0
 40 41  1  0
 12 42  1  0
 42 43  1  0
 43  4  1  0
 43 44  1  0
 43 45  1  0
M  CHG  2   1   1  28  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16106

> <plate>
PLATE 001

> <well>
E4

> <supplier_cmpd_name>
Albamycinsodium

> <ctcr_id>
10992

> <supplier_cmpd_id>
T0974

> <smiles>
[Na+].CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cathomycin,"NOVOBIOCIN SODIUM",Albamycin,"Novobiocin (Sodium)",1476-53-5,1476535,"Novobiocin sodium (Albamycin)",HY-B0425A,HYB0425A,HMS3714H09,s2492,CCG-220834,CCG220834,SW199300-2,SW1993002,T0974,Al
bamycinsodium}

> <pdid>

> <targets>
{ABCG2,DNA gyrase,Bile salt export pump,Topo I,Antibiotic,Autophagy,Bacterial}

> <classes>
{DNA Damage/DNA Repair,Membrane transporter/Ion channel,Anti-infection,Autophagy}

> <pubchem_cids>
{54726514}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16107

> <plate>
PLATE 001

> <well>
E5

> <supplier_cmpd_name>
Fluorouracil

> <ctcr_id>
604

> <supplier_cmpd_id>
T0984

> <smiles>
Oc1ncc(F)c(O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorouracil,5Fluorouracil,fluorouracil,51-21-8,51218,5-FU,5FU,Fluoroplex,Efudex,Adrucil,Carac,"5-fluoropyrimidine-2,4(1H,3H)-dione","5fluoropyrimidine2,4(1H,3H)dione",Fluracil,Fluoroblastin,Kecime
ton,Carzonal,Timazin,Arumel,Efudix,Fluril,5-Fluoracil,5Fluoracil,Fluracilum,Queroplex,Ulup,Phthoruracil,5-fluoro-,5fluoro,19893,S1209,SAM002264615,1500305,Prestw-1203,"NSC 19893",Fluorouracil,CPD00003
8082,FLUOROURACIL,5-fluorouracil}

> <pdid>

> <targets>
{}

> <classes>
{"pyrimidine antimetabolite",antineoplastic,Anti-metabolite}

> <pubchem_cids>
{3385}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 19  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Cl  0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9139    5.2448    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16108

> <plate>
PLATE 001

> <well>
E6

> <supplier_cmpd_name>
Chloroambucil

> <ctcr_id>
2305

> <supplier_cmpd_id>
T0975

> <smiles>
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl

> <pd_targets>
{SLCO1B3,PMP22,HIF1A,TSHR,MAPT,CYP2D6,CHRM1,THPO,GMNN,NFKB1,LMNA,AKR1B1,TGR}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Transcription factor","Membrane receptor","Other cytosolic protein",Enzyme,"Other nuclear protein","Electrochemical transporter","Family A G protein-coupled recept
or","Cytochrome P450",Oxidoreductase,"SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","SLC21/SLCO family of 
organic anion transporting polypeptides","Glycohormone receptor","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"SLC superfamily of solute carriers","G protein-coupled receptors","Cytochrome P450","1.-.-.- Oxidoreductases","SLCO family of organic anion transporting polypeptides",
"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Cellular responses to external stimuli",Disease,"Neuronal System","Signal Transduction",Hemostasis,"Cell Cycle","Immune System","Metabolism of lipids","Nervous sys
tem development","Cellular responses to stress","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and aggregatio
n",Mitotic,"Cytokine Signaling in Immune system","Metabolism of steroids","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cellular response to hypoxia","Leishmania infection","Neurot
ransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Mitotic G1 phase and G1/S transitio
n","Signaling by Interleukins","M Phase","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Acti
vation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Interleukin-1 family signaling","Mitotic Meta
phase and Anaphase","Metabolism of steroid hormones","Recycling of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xen
obiotics,"Amine ligand-binding receptors","Activation of the pre-replicative complex","Interleukin-1 signaling","Mitotic Anaphase","Pregnenolone biosynthesis","ADORA2B mediated anti-inflammatory cytok
ines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Init
iation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{RESTW107,chlorambucil,305-03-3,305033,Ambochlorin,Chloroambucil,Leukeran,Chloraminophen,Chlorbutin,Chloraminophene,Chlorobutine,Amboclorin,Chlorbutine,Chlorobutin,Linfolizin,Linfolysin,Ecloril,Elcori
l,"Phenylbutyric acid nitrogen mustard",Chlocambucil,Lymphol,T0975,3088,C0253,SAM002564202,1500171,Prestw-1079,"NSC 3088",Chlorambucil,CPD000058372,CHLORAMBUCIL}

> <pdid>
PD002434

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent","Alkylating agent"}

> <pubchem_cids>
{2708}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 43 45  0  0  1  0            999 V2000
   14.0990   -1.8806    0.0000 Na  0  3
   11.5990   -1.8806    0.0000 Na  0  3
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  5
  -10.3574   -6.0216    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    7.8029    2.9887    0.0000 O   0  5
    9.0983    0.7369    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11  4  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16  9  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 14  1  0
 31 20  1  0
 31 32  1  1
 23 33  1  0
 33 34  1  0
 33 35  2  0
  6 36  1  6
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
M  CHG  4   1   1   2   1  34  -1  42  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16109

> <plate>
PLATE 001

> <well>
E7

> <supplier_cmpd_name>
Carbenoxolone disodium

> <ctcr_id>
3790

> <supplier_cmpd_id>
T0992

> <smiles>
[Na+].[Na+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)OC(=O)CCC([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW83,"CARBENOXOLONE SODIUM","Carbenoxolone disodium",Biogastrone,Bioral,7421-40-1,7421401,"Carbenoxolone disodium salt",UNII-F1MP7242Z5,UNIIF1MP7242Z5,Duogastrone,Sanodin,F1MP7242Z5,Pyrogastrone,D
SSTox_CID_25572,DSSToxCID25572,DSSTox-CID-25572,"DSSTox CID 25572",DSSTox_RID_80969,DSSToxRID80969,DSSTox-RID-80969,"DSSTox RID 80969",DSSTox_GSID_45572,DSSToxGSID45572,DSSTox-GSID-45572,"DSSTox GSID 
45572",Gastrausil,Neogel,Berkobi,T0992,Prestw-837}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{636402}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16110

> <plate>
PLATE 001

> <well>
E8

> <supplier_cmpd_name>
Fluorocytosine

> <ctcr_id>
10996

> <supplier_cmpd_id>
T0986

> <smiles>
Nc1c(F)cnc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorocytosine,5Fluorocytosine,flucytosine,2022-85-7,2022857,Ancobon,Ancotil,5-Fluorocystosine,5Fluorocystosine,5-FC,5FC,Flucytosin,Fluocytosine,5-Fluorocytosin,5Fluorocytosin,Fluorocytosine,Fluorc
ytosine,Alcobon,4-Amino-5-fluoropyrimidin-2(1H)-one,4Amino5fluoropyrimidin2(1H)one,"Ro 2-9915","Ro 29915",Flucytosinum,4-Amino-5-fluoro-2(1H)-p,4Amino5fluoro2(1H)p,T0986}

> <pdid>

> <targets>
{"DNA synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3366}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 40 43  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16111

> <plate>
PLATE 001

> <well>
E9

> <supplier_cmpd_name>
Doxorubicin hydrochloride

> <ctcr_id>
3694

> <supplier_cmpd_id>
T1020

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{HSP90AA1,HSP90AB1,HIF1A,MAPT,RORC,MAPK1,POLB,SKA,FTL,KEAP1,NFE2L2,S100A4,THRB,STX1,ALDH1A1,FFP,NS1,ALD,GLF,KMT2A,MEN1,RECQL,KDM4E,STAT6,APAF1,BLM,USP2,TGR,NPSR1,CYP3A4,TIM23,BRCA1,POL,"REVERSE TRANSC
RIPTASE",HINDIIIR,NR5A1,TOP1,TOP2A,TOP2B,RAD51,HTR1B,HTR4,CISD1,LANA1,TERT,RNASE1,ALOX15,CASP9,CASP1,MMP2,ABCB1,PAX8,DHCR7,EBP,ABCC1,CHRM1,ERBB2,LCK,EPAS1,SLCO1B3,AURKA,FYN,ABCC4,NS3,HTT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Kinase,Oxidoreductase,Transferase,Isomerase,Re
ader,Eraser,Protease,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase
",Bromodomain,"Lysine demethylase","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","M
etallo protease","ATP-binding cassette","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","
Jumonji domain-containing","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 5 group A","Monoamine receptor","Cystein
e protease CD clan","Metallo protease MAM clan","ABCB subfamily","ABCC subfamily","TK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Other protein kinase group",
"Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C19 
family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 5 group A member 1","Serotonin receptor","Cysteine protease C14 family","Metallo protease M10A subfamily","Ace
tylcholine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Other protein kinase AUR family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Serine prot
ease","Serine protease PA clan","Serine protease S29 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Transcription factors","Peptidases and proteinases","G protein
-coupled receptors","Cytochrome P450","Heat shock proteins","DNA topoisomerases","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","SLC superfamily of solute carrie
rs","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","STAT transcription factors","CA: Cysteine (C) 
Peptidases","Neuropeptide S receptor","CYP3 family","5A. Fushi tarazu F1-like receptors","5-Hydroxytryptamine receptors",Lipoxygenases,"CD: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","ABCB 
subfamily","ABCC subfamily","Acetylcholine receptors (muscarinic)","Receptor kinases","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","C19: U
biquitin-specific protease","C14: Caspase","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Other protein kinases","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Immune System","DNA Repair","Vesicle-mediated transport","Metabolism of proteins",Metabolism,"Programmed 
Cell Death",Disease,"Cell Cycle","Signal Transduction",Autophagy,"Developmental Biology",Hemostasis,"Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Innate Immune System","Base Excision Repair","Membrane Trafficking","Post-translational protein modification","Biological oxidations",Apoptosis,"DNA Double-Strand Break Repair","Infectious disea
se","Metabolism of lipids",Mitotic,"Signaling by GPCR","Chromosome Maintenance","Chaperone Mediated Autophagy","Nervous system development","Abacavir transport and metabolism","Platelet activation","s
ignaling and aggregation","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Resolution of 
Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding",SUMOylation,"Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis","
Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Telo
mere Maintenance","Axon guidance","Abacavir transmembrane transport","Fatty acid metabolism","HIV Infection","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Resolution o
f AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","STING mediated induction of hos
t immune responses","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","G2/M Transition","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","Extension of Telomeres","Biosynthesis of DPA-derived SPMs","EPH-Ephrin sign
aling","Arachidonic acid metabolism","Semaphorin interactions","Host Interactions of HIV factors","Bile acid and bile salt metabolism","Platelet degranulation","Post NMDA receptor activation events","
RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","STAT6-mediat
ed induction of chemokines","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Centrosome maturation","SUMOylation of DNA replication proteins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding
 receptors","Telomere Extension By Telomerase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","EPH-ephrin mediated repulsion of cells","Synthesis of Leukotrienes (LT)
 and Eoxins (EX)","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Recycling of bile acids and salts","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Formation of apoptosome","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","T
P53 Regulates Transcription of Caspase Activators and Caspases","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Regul
ation of the apoptosome activity","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regul
ation","ERK/MAPK targets","ERKs are inactivated","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX1","Regulation of MECP2 expression and activity","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{CHD1,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"ADM hydrochloride",25316-40-9,25316409,"Hydroxydaunorubicin hydrochloride","Epirubicin HCl","FI 6804","4-epi-Adriamycin hydrochloride","4'epiAdriamycin hydrochloride",56390-09-1,56390091,MLS00270210
7,"DOX HCl",NSC123127,"Doxorubicin, Hydrochloride",14-Hydroxydaunorubicin,14Hydroxydaunorubicin,"Doxorubicin hydrochloride_AOD",T0125,T1020,123127,NSC256942,"NSC 123127","Epirubicin hydrochloride","Do
xorubicin hydrochloride"}

> <pdid>
PD000383

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{32874,5458238,68441416}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 58 63  0  0  1  0            999 V2000
    2.2495    2.6548    0.0000 C   0  0
    3.6576    2.1380    0.0000 C   0  0
    4.8089    3.0995    0.0000 O   0  0
    3.9139    0.6592    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2111   -2.0379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
   -8.8084   -2.5367    0.0000 N   0  0
   -7.5082   -3.2863    0.0000 C   0  0
   -6.6426   -2.7855    0.0000 O   0  0
   -7.5062   -4.7871    0.0000 O   0  0
   -6.2060   -5.5367    0.0000 C   0  0
   -6.2047   -6.5367    0.0000 C   0  0
   -4.9077   -4.7855    0.0000 C   0  0
   -4.9061   -6.2852    0.0000 C   0  0
  -10.1097   -0.2849    0.0000 C   0  0
  -11.4107   -1.0316    0.0000 C   0  0
  -12.7078   -0.2783    0.0000 C   0  0
  -12.7041    1.2217    0.0000 C   0  0
  -11.4032    1.9684    0.0000 C   0  0
  -10.1060    1.2152    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -1.4900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 34 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 28 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  2  0
 50 55  1  0
 55 25  1  0
 55 56  1  0
 55 57  1  0
 49 58  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16112

> <plate>
PLATE 001

> <well>
E10

> <supplier_cmpd_name>
Docetaxel

> <ctcr_id>
4639

> <supplier_cmpd_id>
T1034

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{MAPK1,FFP,FTL,KMT2A,MEN1,RORC,KIF11,EGFR,GHRHR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,NOD2,ABCB11,CYP3A4,TACR2,TUBB5,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor","Structural protein",Transporter,Kinase,Transferase,Reader,"Nuclear receptor"
,"Family B G protein-coupled receptor","Primary active transporter","Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide
 receptor (family B GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","TK protein k
inase group","Glucagon-like receptor","ABCB subfamily","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase MAPK fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase EGFR family","Growth hormone-releasing hormone receptor","Cytochrome P450 3A4","Neurokinin receptor","Nuclear horm
one receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Kinesins,"Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporte
r family","Cytochrome P450",Tubulins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Receptor kinases","Glucagon receptor family","Pattern recognition receptors","
ABCB subfamily","CYP3 family","Tachykinin receptors","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","NOD-like receptor family","ERK sub
family","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Disease,Metabolism,"Cell Cycle","Metabolism of proteins","Innate Immune System","Membrane Traffick
ing","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Metabolism of lipids",Mitotic,"Post-translational protein modification","Toll-like Receptor Cascades","trans-Golgi Netw
ork Vesicle Budding","Generic Transcription Pathway","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR downstream signalling","Leishmania infection","Metabolism of steroids","Biosynthesis of spec
ialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G2-G2/M phases",SUMOylation,"Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional regulatio
n by RUNX3","Golgi-to-ER retrograde transport","G alpha (q) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","G2/M Transition","SUMO E3 ligases SUMOylate target proteins","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","COPI-de
pendent Golgi-to-ER retrograde traffic","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts"
,"Biosynthesis of maresins","Peptide ligand-binding receptors","Centrosome maturation","SUMOylation of intracellular receptors","MAP kinase activation","EGFR Transactivation by Gastrin","ADORA2B media
ted anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Tachykinin receptors bind tachykinins","Loss of 
proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mi
totic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW118,"Docetaxel (Taxotere)",SMR000059010,Docetaxel/,MLS000069455,MLS000759480,MLS001423968,SCHEMBL5553029,CHEMBL1510899,MolPort-006-823-826,MolPort006823826,HMS2051A12,HMS3715N15,"Docetaxel(Taxot
ere)/UK 427857",ABP000473,ABP000761,BBL102375,STL556176,ZINC95546207,A,T0186,T1034,SAM001246689,Prestw-1180,"Docetaxel trihydrate",Docetaxel,CPD000059010}

> <pdid>
PD003020

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11970251}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   11.6978   -0.7689    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   12.9957   -1.5207    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16113

> <plate>
PLATE 001

> <well>
E11

> <supplier_cmpd_name>
Tretinoin

> <ctcr_id>
4718

> <supplier_cmpd_id>
T1051

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{Isotretinoin,"13-cis-Retinoic acid","13cisRetinoic acid",4759-48-2,4759482,Accutane,Roaccutane,"Neovitamin A acid","13-cis-Vitamin A acid","13cisVitamin A acid","13-cis retinoic acid","13cis retinoic
 acid",Claravis,Amnesteem,Isotrex,Teriosal,Sotret,ISOTRETINON,isotretinoino,Isotretinoine,Isotretinoinum,Roaccutan,1,T1611,T1051,SAM002548955,1502013,Prestw-256,Tretinoin,CPD000471891}

> <pdid>
PD001430

> <targets>
{}

> <classes>
{antineoplastic,antiacne}

> <pubchem_cids>
{5282379}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 14 14  0  0  0  0            999 V2000
    3.8634    3.7731    0.0000 Cl  0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 N   0  0
    1.2990   -0.7500    0.0000 P   0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16114

> <plate>
PLATE 001

> <well>
F2

> <supplier_cmpd_name>
Ifosfamide

> <ctcr_id>
6550

> <supplier_cmpd_id>
T1055

> <smiles>
ClCCN[P]1(=O)OCCCN1CCCl

> <pd_targets>
{KMT2A,MEN1,LMNA,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Reader,Hydrolase,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP2A6,CYP2B6,CYP2C18,CYP2C19,CYP2C8,CYP2C9,CYP3A4,CYP3A5,CYP3A7,PTGS1}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{ifosfamide,Isophosphamide,3778-73-2,3778732,Iphosphamide,Isofosfamide,Ifosfamid,Mitoxana,Ifex,Iphosphamid,Isoendoxan,Naxamide,I-Phosphamide,IPhosphamide,Holoxan,Cyfos,Ifsofamide,"Holoxan 1000","ASTA 
Z 4942",Ifosfamida,Ifosfamidum,"MJF 9325",isosfamide,NCI-C01638,NCIC01638,MJ,T1055,109724,S1302,1505480,Prestw-833,"NSC 109724",Ifosfamide,IFOSFAMIDE}

> <pdid>
PD000385

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3690}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 10  0  0  0  0            999 V2000
   10.1000   -1.1221    0.0000 N   0  0
    7.6000   -1.1221    0.0000 N   0  0
    5.1000   -1.1221    0.0000 Pt  0  2
    1.2999   -3.3035    0.0000 O   0  5
    1.3000   -1.8035    0.0000 C   0  0
    2.5993   -1.0540    0.0000 O   0  0
    0.0000   -1.0607    0.0000 C   0  0
    1.0607    0.0000    0.0000 C   0  0
    0.0000    1.0607    0.0000 C   0  0
   -1.0607    0.0000    0.0000 C   0  0
   -1.3001   -1.8040    0.0000 C   0  0
   -2.5989   -1.0535    0.0000 O   0  5
   -1.3012   -3.3040    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  3   3   2   4  -1  12  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16115

> <plate>
PLATE 001

> <well>
F3

> <supplier_cmpd_name>
Carboplatin

> <ctcr_id>
1428

> <supplier_cmpd_id>
T1058

> <smiles>
N.N.[Pt++].[O-]C(=O)C1(CCC1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Paraplatin,UNII-BG3F62OND5,UNIIBG3F62OND5,BG3F62OND5,"cis-Diammine(1,1-cyclobutanedicarboxylato) platinum","cisDiammine(1,1cyclobutanedicarboxylato) platinum","platinum, diammine (1,1-cyclobutane-dic
arboxylato(2-)-0,0')-,(SP-4-2)","platinum, diammine (1,1cyclobutanedicarboxylato(2)0,0'),(SP42)","cis-Diamine(1,1-cyclobutanedicarboxylato)platinum(II)","cisDiamine(1,1cyclobutanedicarboxylato)platinu
m(II)",AMY33401,s1215,CCG-2683,CCG2683,T1058,S1215,1502106,Carboplatin,carboplatin,CARBOPLATIN}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{antineoplastic,convulsant,"DNA Damage"}

> <pubchem_cids>
{10339178}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16  5  1  0
 16 10  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16116

> <plate>
PLATE 001

> <well>
F4

> <supplier_cmpd_name>
Flumequine

> <ctcr_id>
3707

> <supplier_cmpd_id>
T1060

> <smiles>
CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O

> <pd_targets>
{ALD}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{flumequine,42835-25-6,42835256,R-802,R802,Apurone,Flumigal,MLS000069546,CHEBI:85269,MFCD00079298,NCGC00018211-03,NCGC0001821103,Flumequinum,Flumequino,Flumiquil,Flumisol,Imequyl,SMR000058826,Flumix,"
R 802 (bactericide)",DSSTox_CID_25623,DSSToxCID25623,DSSTox-CID-25623,"DSSTox CID 25623",DSSTox_RID_81008,DSSToxRID81008,DSSTox-RID-81008,"DSSTox RID 81008",DSSTox_GSID_45623,DSSToxGSID45623,DSSTox-GS
ID-45623,"DSSTox GSID 45623",T1060,1500992,Prestw-204,Flumequine,FLUMEQUINE}

> <pdid>
PD001520

> <targets>
{Antibiotic,Bacterial,Topoisomerase}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3374}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16117

> <plate>
PLATE 001

> <well>
F5

> <supplier_cmpd_name>
Theophylline

> <ctcr_id>
5893

> <supplier_cmpd_id>
T1083

> <smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{theophylline,58-55-9,58559,"1,3-Dimethylxanthine","1,3Dimethylxanthine",Theophyllin,Elixophyllin,Theolair,Nuelin,"Theophylline anhydrous",Respbid,Theocin,Theo-dur,Theodur,Elixophylline,Pseudotheophyl
line,Lanophyllin,Theovent,Uniphyl,Slo-phyllin,Slophyllin,Accurbron,Armophylline,Bronkodyl,SAM002554935,1500568,CPD000058537,THEOPHYLLINE}

> <pdid>

> <targets>
{}

> <classes>
{bronchodilator}

> <pubchem_cids>
{2153}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 O   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5943    6.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  0
 14 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16118

> <plate>
PLATE 001

> <well>
F6

> <supplier_cmpd_name>
Vitamin D2

> <ctcr_id>
2433

> <supplier_cmpd_id>
T1086

> <smiles>
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C3CC(O)CCC3=C

> <pd_targets>
{GROES,GROL,HSPD1,HSPE1,TGR,AMPC,TST,ABCB11,VDR,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,C
ACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein",Enzyme,Transporter,"Transcription factor","Ion channel",Hydrolase,Transferase,"Primary active transporter","Nuclear receptor","Voltage-gated ion chann
el","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ABCB subfamily","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 
group I member 1"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCB subfamily","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of amino acids and derivatives","Metabolism of lipids","Post-translational protein modification","Sulfur amino acid metabolism","Metabolism of steroids
",SUMOylation,"Degradation of cysteine and homocysteine","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Sulfide oxidation to sulfate","Synthesis of bile acids and bi
le salts","SUMOylation of intracellular receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin analog"}

> <synonyms>
{50-14-6,50146,Ostelin,VD2-D3,VD2D3,"Vitamin D2 (Ergocalciferol)",Viosterin,Crtron,"5,6-trans-Vitamin D2","5,6transVitamin D2",1217448-46-8,1217448468,SCHEMBL3228643,"Ergocalciferol (Vitamin D2)-d6","
Ergocalciferol (Vitamin D2)d6",1311259-89-8,1311259898,51744-66-2,51744662,BCP03946,MCULE-6975405195,MCULE6975405195,DB-051734,DB051734,FT-0675838,FT0675838,"Oleovitamin D2;E",S4035,"Vitamin D2"}

> <pdid>
PD002348

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3249}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 31  0  0  1  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    3.8919   -5.2525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 19 23  1  0
 23 14  1  0
 23 24  2  0
 24  9  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16119

> <plate>
PLATE 001

> <well>
F7

> <supplier_cmpd_name>
Sparfloxacin

> <ctcr_id>
2728

> <supplier_cmpd_id>
T1095

> <smiles>
C[C@H]1CN(C[C@@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(O)=O

> <pd_targets>
{MAPK1,KCNH2,POLB,CACNA1C,CACNA1D,CACNA1F,CACNA1S,GYRA,GYRB,PARC,PARE,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel",Isomerase,"Protein Kinase","Potassium channels","Voltage-gated calcium channel","CMGC protein kinase group","Voltage-gated potassium channel","
CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","DNA topoisomerases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Potassium channels","Mitogen-activated protein kinases
 (MAP kinases)","Voltage-gated potassium channels","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Muscle contraction","DNA Repair","Cell Cycle","Innate Immune System","Cardiac conduction","Base Excision Repair",Mitotic,"Toll-like Receptor Cascades","Phase 3 - rapid repolarisation
","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","Toll Like Receptor 5 (TLR5) Cascade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G
0 and Early G1","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","Transcription of E2F targets under negative control by DREAM complex","MAP kinase activat
ion","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW134,sparfloxacin,110871-86-8,110871868,Zagam,AT-4140,AT4140,CI-978,CI978,Spara,"CI 978",SPFX,PD-131501,PD131501,"AT 4140","PD 131501",UNII-Q90AGA787L,UNIIQ90AGA787L,CHEBI:9212,MFCD00869619,Q90AG
A787L,Esparfloxacino,Sparfloxacine,Sparfloxacinum,111542-93-9,111542939,DSSTox_CID_3590,DSSToxCID3590,DSSTox-CID-3590,"DSSTox CID 3590",DSSTox_RID_77097,DSSToxRID77097,DSSTox-RID-77097,"DSSTox RID 770
97",DSSTo,T1095,Prestw-1343,Sparfloxacin}

> <pdid>
PD001677

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60464,6956367}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 24  0  0  1  0            999 V2000
    7.5987   -6.3787    0.0000 Cl  0  5
   -2.8348  -14.2572    0.0000 C   0  0
   -1.8332  -13.1406    0.0000 C   0  0
   -0.3655  -13.4502    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0  2  0  0  0
   -3.7665  -11.4042    0.0000 N   0  0
   -1.2966  -10.5966    0.0000 C   0  0
    0.1711  -10.9062    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987   -6.3787    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 14  1  0
 24 17  2  0
M  CHG  2   1  -1  25   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16120

> <plate>
PLATE 001

> <well>
F8

> <supplier_cmpd_name>
Valacyclovir hydrochloride

> <ctcr_id>
2524

> <supplier_cmpd_id>
T1087

> <smiles>
[Cl-].CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{"VALACICLOVIR HYDROCHLORIDE",Prestw-1505,Prestw1505,"VALACYCLOVIR HYDROCHLORIDE","Valacyclovir hydrochloride","Valganciclovir HCl",SAM001246749,S1876,T1087,1505368,CPD000469208}

> <pdid>

> <targets>
{Others}

> <classes>
{antiviral}

> <pubchem_cids>
{60772,67201313}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 30 34  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    6.4990   -5.2473    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 13  5  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 14 18  1  6
 18 19  2  0
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16121

> <plate>
PLATE 001

> <well>
F9

> <supplier_cmpd_name>
Podophyllotoxin

> <ctcr_id>
3422

> <supplier_cmpd_id>
T1121

> <smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <pd_targets>
{TUBB2B,TUBA1A,LMNA,HIF1A,CYP3A4,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,E2,LEF,NR3C1,CYP2C19,NR0B1,CYP2C9,TUBB5,TOP2A,IGF1R,GMNN,NFO,NPSR1,MTOR}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Transcription factor",Enzyme,"Cytochrome P450",Protease,"Nuclear receptor",Isomerase,"Cytochrome P450 family 3","Metallo protease","Nuclear hormone recep
tor subfamily 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 0","Cytochrome P450 family 3A","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P4
50 family 2C","Nuclear hormone receptor subfamily 0 group B","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19","Nuclear
 hormone receptor subfamily 0 group B member 1","Cytochrome P450 2C9",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family","Unclassified protein","Membrane receptor"
,Hydrolase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein k
inase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors",Tubulins,"DNA topoisomerases","CYP3 family","Steroid hormone receptors","CYP2 family: drug metabolising subset"
,"0B. DAX-like receptors","3C. 3-Ketosteroid receptors","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family","G pro
tein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Metabolism,Disease,"Gene expression (Transcription)",Mitotic,"Cellular responses to stress","Metabolism of lipids","Infectious disease","RNA Poly
merase II Transcription","Biological oxidations","M Phase","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Generic 
Transcription Pathway","Mitotic G2-G2/M phases","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","FOXO-mediated transcription","G2/M Transition","Cytochrome P450 - arranged by substrat
e type","Nuclear Receptor transcription pathway","G0 and Early G1","Mitotic Anaphase","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Centr
osome maturation",Xenobiotics,"Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Sealing of the nuclear envelope (NE) by ESCRT-III","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from m
itotic centrosomes","Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events tri
ggered by IGF1R","Leishmania infection","G1/S Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Anti-inflammatory 
response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of
 TP53 Degradation"}

> <broad_targets>
{IGF1R,TOP2A,TUBA4A,TUBB}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{RESTW78,"RESTW 78",podophyllotoxin,Podofilox,518-28-5,518285,"518 28 5",Condylox,Condyline,(-)-Podophyllotoxin,()Podophyllotoxin,"( ) Podophyllotoxin",Wartec,"Podophyllinic acid lactone","Podophyllot
oxin 7",Warticon,Podophyllum,"Podofilox (USAN",NSC24818,SAM002548978,2300332,Prestw-782,"NSC 24818",CPD000059121,PODOFILOX,Podophyllotoxin,PODOPHYLLOTOXIN}

> <pdid>
PD000047

> <targets>
{IGF-1R}

> <classes>
{"inhibits microtubule assembly",antineoplastic,"and human DNA topoisomerase II; antimitotic agent"}

> <pubchem_cids>
{10607}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16122

> <plate>
PLATE 001

> <well>
F10

> <supplier_cmpd_name>
Fenofibrate

> <ctcr_id>
979

> <supplier_cmpd_id>
T1149

> <smiles>
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2

> <pd_targets>
{FABP1,LMNA,TSHR,MAPK1,CYP2C9,NFO,KMT2A,MEN1,BLM,CYP3A4,PPARA,PPARG,FTL,CYP2C19,ABCB11,FABP2,TDP1,FFP,MAPT,CHRM1,ATM,PMP22,RORC,HPGD,USP2,NPSR1,CYP1A2,ADRB3,MTOR,HTR2C,SLC6A3,HTR2A,ADORA3,SLC6A2,DRD3,
ACHE,MMP25,NR1I2}

> <pathway_gtopdb>
{"Auxiliary transport protein",Enzyme,"Other nuclear protein","Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,"Other cytosolic protein","Fatty acid
 binding protein family",Protease,"Family A G protein-coupled receptor",Kinase,"Cytochrome P450",Hydrolase,Reader,"Nuclear receptor","Primary active transporter",Transferase,"Electrochemical transport
er","Cysteine protease","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","ATP-binding casset
te","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","Cysteine protease CA clan","Glycohormone receptor","CMGC protein kinas
e group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","ABCB subfamily","Monoamine receptor","Atypical protein kinase group","Nuclear hormone r
eceptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Metallo protea
se MAM clan","Nuclear hormone receptor subfamily 1 group I","Cysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfa
mily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2C19","Acetylcholine receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfami
ly 1 group F member 3","Cysteine protease C19 family","Neuropeptide receptor","Cytochrome P450 1A1","Adrenergic receptor","Serotonin receptor","Adenosine receptor","Dopamine receptor","Metallo proteas
e M10A subfamily","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Fatty acid-binding proteins","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","ATP-binding ca
ssette transporter family","Eicosanoid turnover","Peptidases and proteinases","SLC superfamily of solute carriers","Acetylcholine turnover","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK
,GSK3,"CLK families","CYP2 family: drug metabolising subset","CYP3 family","1C. Peroxisome proliferator-activated receptors","ABCB subfamily","Acetylcholine receptors (muscarinic)",Atypical,"1F. Retin
oic acid-related orphans","Prostaglandin synthases","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","CYP1 family",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transport
er family","Adenosine receptors","Dopamine receptors","MA: Metallo (M) Peptidases","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' k
inase-related kinases (PIKK) family","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","M10: Matrix metallopeptidase","ERK subfamily","Other PIKK family kinases","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","DNA Repair","Gene expression (Transcription)","Vesicle-mediated transport","Neuronal System","Signal Transduction","Developmental Biology","Extracellu
lar matrix organization","Metabolism of proteins","Metabolism of lipids",Mitotic,"Infectious disease","Innate Immune System","Biological oxidations","DNA Double-Strand Break Repair","RNA Polymerase II
 Transcription","Membrane Trafficking","Transmission across Chemical Synapses","Signaling by GPCR","Cell Cycle Checkpoints","Nervous system development","Disorders of transmembrane transporters","Degr
adation of the extracellular matrix","Post-translational protein modification","Regulation of lipid metabolism by PPARalpha","M Phase","Leishmania infection","Toll-like Receptor Cascades","Phase I - F
unctionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Network Vesi
cle Budding","Triglyceride metabolism","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","G1/S DNA Damage Checkpoints","EGR2 an
d SOX10-mediated initiation of Schwann cell myelination","SLC transporter disorders","Phospholipid metabolism","Activation of Matrix Metalloproteinases",SUMOylation,"PPARA activates gene expression","
Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HR
R) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Golgi Associated Vesicle Biogen
esis","Bile acid and bile salt metabolism","Triglyceride catabolism","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkp
oint","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)
","Glycerophospholipid biosynthesis","SUMO E3 ligases SUMOylate target proteins","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on pla
sma membrane",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Synthesis of
 bile acids and bile salts","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","RUNX3 Regulates Immune Response and Cell Migration","Biosynt
hesis of D-series resolvins","Regulation of TP53 Activity","Nucleotide-like (purinergic) receptors","Synthesis of PC","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","ADORA
2B mediated anti-inflammatory cytokines production","MAP kinase activation","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Synthesis of bile acids
 and bile salts via 7alpha-hydroxycholesterol","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Stabilization of p53","Regulation of TP53 Expression and Degradation","Ar
omatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Adenosine P1 receptors","Dopamine receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuc
lear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targ
ets","ERKs are inactivated"}

> <broad_targets>
{MMP25,PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{fenofibrate,49562-28-9,49562289,Procetofen,Lipantil,Tricor,Lipanthyl,Fenobrate,Lipidil,Secalip,Antara,Finofibrate,Lipoclar,Lipofene,Proctofene,Triglide,Fenogal,Lipirex,Sedufen,Elasterin,Fenoglide,Fen
otard,Protolipan,Ankebin,Lipidex,Lipifen,Lipofen,Lip,T1149,SAM002264613,1501010,Prestw-275,Fenofibrate,CPD000058299,FENOFIBRATE}

> <pdid>
PD001506

> <targets>
{}

> <classes>
{antihyperlipidemic}

> <pubchem_cids>
{3339}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 57 62  0  0  1  0            999 V2000
    6.9692    0.5880    0.0000 C   0  0
    5.6521   -0.1299    0.0000 O   0  0
    4.3700    0.6500    0.0000 C   0  0  1  0  0  0
    4.3700    2.3400    0.0000 C   0  0
    5.5900    3.1300    0.0000 C   0  0
    5.5900    4.7100    0.0000 O   0  0
    3.1600    4.7100    0.0000 C   0  0  1  0  0  0
    4.2207    3.6493    0.0000 C   0  0
    3.1600    3.1300    0.0000 O   0  0
    1.9400    2.3400    0.0000 C   0  0
    1.9400    0.6500    0.0000 C   0  0
    3.2536   -0.0742    0.0000 C   0  0
    0.7200   -0.1200    0.0000 C   0  0
    0.7172   -1.6200    0.0000 O   0  0
   -0.4900    0.6500    0.0000 C   0  0
   -1.7000   -0.1200    0.0000 C   0  0
   -1.6972   -1.6200    0.0000 O   0  0
   -2.9200    0.6500    0.0000 C   0  0
   -4.1300   -0.1200    0.0000 N   0  0
   -4.1300   -1.5800    0.0000 C   0  0
   -2.8122   -2.2966    0.0000 O   0  0
   -5.3500   -2.3700    0.0000 C   0  0
   -5.3500   -4.4000    0.0000 C   0  0
   -4.1300   -5.3100    0.0000 C   0  0
   -2.9200   -4.4000    0.0000 C   0  0
   -1.7000   -5.3100    0.0000 C   0  0  2  0  0  0
   -1.6970   -6.8100    0.0000 C   0  0
   -0.4900   -4.4000    0.0000 C   0  0  2  0  0  0
   -0.4900   -2.9000    0.0000 O   0  0
    0.7200   -5.3100    0.0000 C   0  0  1  0  0  0
    0.6178   -6.8065    0.0000 C   0  0
    1.9400   -4.6300    0.0000 C   0  0  1  0  0  0
    3.2333   -5.3898    0.0000 O   0  0
    1.9400   -2.6000    0.0000 C   0  0  1  0  0  0
    0.6010   -1.9239    0.0000 C   0  0
    3.1600   -1.7000    0.0000 C   0  0  2  0  0  0
    4.4905   -2.3967    0.0000 O   0  0
    4.5529   -3.8962    0.0000 C   0  0
    3.2860   -4.6992    0.0000 C   0  0
    5.8816   -4.5923    0.0000 O   0  0
    3.1600   -0.1200    0.0000 C   0  0  2  0  0  0
    1.8451    0.6018    0.0000 C   0  0
   -6.6678   -1.6534    0.0000 C   0  0
   -2.9200    2.3400    0.0000 C   0  0
   -4.1300    3.1300    0.0000 N   0  0
   -5.3500    2.3400    0.0000 C   0  0
   -6.5700    3.1300    0.0000 C   0  0
   -6.5700    4.7100    0.0000 C   0  0
   -7.8878    5.4266    0.0000 C   0  0
   -5.3500    5.5000    0.0000 C   0  0
   -4.1300    4.7100    0.0000 C   0  0
   -1.7000    4.7100    0.0000 N   0  0
   -1.7000    3.1300    0.0000 C   0  0
   -0.4900    2.3400    0.0000 C   0  0
    0.7200    3.1300    0.0000 C   0  0
    0.7200    4.7100    0.0000 C   0  0
   -0.3407    5.7707    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41  3  1  0
 41 42  1  6
 22 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 45  1  0
 51 52  2  0
 52 53  1  0
 53 44  2  0
 53 54  1  0
 54 15  1  0
 54 55  2  0
 55 10  1  0
 55 56  1  0
 56  7  1  0
 56 57  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16123

> <plate>
PLATE 001

> <well>
F11

> <supplier_cmpd_name>
Rifaximin

> <ctcr_id>
477

> <supplier_cmpd_id>
T1154

> <smiles>
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c5n6ccc(C)cc6nc5c4c3C2=O

> <pd_targets>
{ALD,MAPK1,MAPT,THRB,GAA,FTL,NR1I2,ABCB11,ABCC3,ABCC2,ABCC4,RPOA,RPOB,RPOC,RPOZ}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein",Transporter,Kinase,"Nuclear receptor",Hydrolase,"Primary active transporter",Transferase,"Protein Kinase","Nuclear hormo
ne receptor subfamily 1","ATP-binding cassette","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group I","ABCB subfamily","ABCC subfami
ly","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","3.2.1.- Glycosidases","ATP-binding cassette transporter family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A.
 Thyroid hormone receptors","1I. Vitamin D receptor-like receptors","ABCB subfamily","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Metabolism of proteins",Disease,"Vesicle-mediated transport",Metabolism,Hemostasis,"Innate Immune System","Transmission across Chemical Synapses","Post-translationa
l protein modification","Diseases of metabolism","Membrane Trafficking","Metabolism of lipids","Disorders of transmembrane transporters","Platelet activation","signaling and aggregation","Toll-like Re
ceptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Diseases of carbohydrate metabolism","trans-Golgi Network Vesicle Budding","Metabolism of steroids","ABC
 transporter disorders","Response to elevated platelet cytosolic Ca2+","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target pr
oteins","Glycogen storage diseases","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Platelet degranulation","MyD88 cascade initiated on plasma 
membrane","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Glycogen storage disease type II (GAA)","Synthesis of bile acids and bile salts","Recycling of bile acids and
 salts","MAP kinase activation","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases",
"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"RNA synthesis inhibitor"}

> <synonyms>
{Rifaximin,SMR000466324,80621-81-4,MLS000759430,MLS001424186,MLS003882589,CHEMBL1467058,HMS2051D18,HMS2232N07,CCG-101048,MCULE-1303528930,NC00298,SBI-0206751.P001,SR-01000759340,SR-01000759340-4,SAM00
1246597,CPD000466324}

> <pdid>
PD002883

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{72111}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -2.6108    5.9949    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16124

> <plate>
PLATE 001

> <well>
G2

> <supplier_cmpd_name>
Trimethoprim

> <ctcr_id>
2280

> <supplier_cmpd_id>
T1153

> <smiles>
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

> <pd_targets>
{DHFR,BLM,KMT2A,MEN1,FOLA,DFRA17,NFKB1,DFR1,SLC22A1,LEF,DFRA,HSD17B10,CYP3A4,DHFRI,TSHR,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Transporter,"Membrane receptor",Oxidoreductase,Reader,"Electrochemical transporter",Protease,"Cytochrome P450","Family A G protein-coupled rece
ptor",Bromodomain,"SLC superfamily of solute carriers","Metallo protease","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC22 family of organ
ic cation and anion transporters","Metallo protease MAE clan","Cytochrome P450 family 3A","Glycohormone receptor","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Acetylcholin
e receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","SLC22 family of organic cation and anion transporters","
CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Immune System","Transport of small molecules",Disease,Metabolism,"Signal Transduction",Mitotic,"DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","SLC-m
ediated transmembrane transport","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of lipids","Signaling by GPCR","Mitotic G1 phase and G1/S transition","Homology Directed R
epair","Signaling by Interleukins","Transport of bile salts and organic acids","metal ions and amine compounds","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Biosynt
hesis of specialized proresolving mediators (SPMs)","Leishmania infection","GPCR ligand binding","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interl
eukin-1 family signaling","Organic cation/anion/zwitterion transport","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (R
hodopsin-like receptors)","G1/S-Specific Transcription","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Organic cation transport","Biosynthesis of maresins","Anti-inflammatory 
response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-li
ke SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DHFR,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{trimethoprim,738-70-5,738705,Proloprim,Trimpex,Trimetoprim,Bactramin,Monotrim,Monotrimin,Trimopan,"2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine","2,4Diamino5(3,4,5trimethoxybenzyl)pyrimidine",Mon
oprim,Syraprim,Trimanyl,Wellcoprim,Triprim,Uretrim,5-(3,5(3,4,5-trimethoxybenzyl)pyrimidine-2,5trimethoxybenzyl)pyrimidine2,4-diam,4diam,T1153,SAM002264649,1500595,Prestw-208,Trimethoprim,CPD000035999
,TRIMETHOPRIM}

> <pdid>
PD002101

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5578}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16125

> <plate>
PLATE 001

> <well>
G3

> <supplier_cmpd_name>
Norfloxacin

> <ctcr_id>
3294

> <supplier_cmpd_id>
T1306

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3

> <pd_targets>
{CYP2J2,GYRA,GYRB,KDM4E,TSHR,HPGD,PARC,HSD17B10,NPSR1,HTT,ALDH1A1,MDTK,TOP2B,LMNA,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PARE,TOP2A
}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Unclassified protein",Transporter,"Other nuclear protein","Ion channel",Isomerase,Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Prima
ry active transporter","Ligand-gated ion channel","Lysine demethylase","Peptide receptor (family A GPCR)","ATP-binding cassette","GABA-A receptor","Jumonji domain-containing","Glycohormone receptor","
Short peptide receptor (family A GPCR)","ABCB subfamily","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","DNA topoisomerases","CYP2 family: drug metabolising subset","1.14.11.- Histone d
emethylases","Glycoprotein hormone receptors","Prostaglandin synthases","Neuropeptide S receptor"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Metabolism of proteins","Cell Cycle","Biological oxidations","Infectious disease","Metabolism of lipids","Metabolism of amino acids and derivativ
es","RNA Polymerase II Transcription","Post-translational protein modification",Mitotic,"Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving medi
ators (SPMs)","Branched-chain amino acid catabolism","Generic Transcription Pathway",SUMOylation,"M Phase","Mitotic G1 phase and G1/S transition","Cytochrome P450 - arranged by substrate type","Leishm
ania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaph
ase","G0 and Early G1","Fatty acids","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Regulation of MECP2 expression and activity","SUMOylatio
n of DNA replication proteins","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE
) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW22,norfloxacin,70458-96-7,70458967,Norfloxacine,Noroxin,Chibroxin,Baccidal,Sebercim,MK-366,MK366,Norfloxacinum,Norfloxacino,Barazan,Fulgram,NFLX,AM-715,AM715,Lexinor,Zoroxin,UNII-N0F8P22L1P,UNII
N0F8P22L1P,MFCD00079532,"1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic ac","1ethyl6fluoro4oxo7piperazin1ylquinoline3carboxylic ac",T1306,1500440,Prestw-221,Norfloxacin,NORFLOXACIN}

> <pdid>
PD001831

> <targets>
{Antibiotic,Bacterial,Endogenous Metabolite}

> <classes>
{antibacterial,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6919051,4539}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 18  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16126

> <plate>
PLATE 001

> <well>
G4

> <supplier_cmpd_name>
Carmofur

> <ctcr_id>
5295

> <supplier_cmpd_id>
T1307

> <smiles>
CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O

> <pd_targets>
{LMNA,CYP3A4,SQOR,REP,MAPK3,ASAH1,CYP2D6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Cytochrome P450",Oxidoreductase,Transferase,Kinase,Hydrolase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3A","CMGC p
rotein kinase group","Cytochrome P450 family 2D","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Anti-infective targets","Kinases (EC 2.7.x.x)","Ceramide turnover","CYP3 family","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Acid ceramidase","CYP2 family: drug metabolising subset","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Immune System",Mitotic,"Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","Innate Immune System","Biological oxidations","M Phase
","Biosynthesis of specialized proresolving mediators (SPMs)","Sulfur amino acid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Sphingolipid metabolism","Phase I - Functionalization 
of compounds","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Degradation of cysteine and homocysteine","SARS-CoV-2 Infection","Toll Like Receptor 5 (TLR5) Cascade","Glycosphingol
ipid metabolism","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Biosynthesis of maresins","Sulfide oxidation to sulfate","SARS-CoV-2 Genome Replication and Transcription","MyD88 ca
scade initiated on plasma membrane",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","MAP kinase activation","CYP2E1 reactions"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{carmofur,61422-45-5,61422455,Mifurol,1-Hexylcarbamoyl-5-fluorouracil,1Hexylcarbamoyl5fluorouracil,Yamafur,UNII-HA82M3RAB2,UNIIHA82M3RAB2,"1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4
-dioxo-","1(2H)Pyrimidinecarboxamide, 5fluoroNhexyl3,4dihydro2,4dioxo","5-fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide","5fluoroNhexyl2,4dioxo3,4dihydropyrimidine1(2H)carboxamide",
HA82M3RAB2,5-fluo,5fluo,T1307,SAM001246692,1505317,Carmofur,CPD000466363,CARMOFUR}

> <pdid>
PD000944

> <targets>
{Nucleoside Antimetabolite/Analog,SARS-CoV,Virus Protease}

> <classes>
{antineoplastic,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2577}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0  1  0  0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16127

> <plate>
PLATE 001

> <well>
G5

> <supplier_cmpd_name>
Mylosar

> <ctcr_id>
2127

> <supplier_cmpd_id>
T1339

> <smiles>
NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <pd_targets>
{LMNA,THPO,PMP22,BLM,ALDH1A1,NFKB1,AMPC,DNMT1,HBB,GMNN,CHRM1,TP53,HTT,MTOR,DNMT3A}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein",Enzyme,"Other cytosolic protein","Epigenetic regulator","Secreted protein","Membrane receptor","Transcription factor",Oxidoreductase,Hydrolase,Writer,"F
amily A G protein-coupled receptor",Kinase,Reader,"DNA methyltransferase","Small molecule receptor (family A GPCR)","Protein Kinase","Methyl-lysine/arginine binding protein","Monoamine receptor","Atyp
ical protein kinase group","PWWP domain","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"2.1.1.- Methyltransferases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (P
IKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Hemostasis,"Developmental Biology","DNA Repair",Metabolism,"Immune System","Metabolism of proteins","Signal Transduction","Gene expression (Transcription)",Mitotic,"Platelet activation",
"signaling and aggregation","Nervous system development","DNA Double-Strand Break Repair","Biological oxidations","Cytokine Signaling in Immune system","Post-translational protein modification","Innat
e Immune System","Signaling by GPCR","Cell Cycle Checkpoints","RNA Polymerase II Transcription","M Phase","Platelet Aggregation (Plug Formation)","EGR2 and SOX10-mediated initiation of Schwann cell my
elination","Homology Directed Repair","Phase I - Functionalization of compounds","Signaling by Interleukins",SUMOylation,"Neutrophil degranulation","Mitotic G1 phase and G1/S transition","GPCR ligand 
binding","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation
","Interleukin-1 family signaling","SUMO E3 ligases SUMOylate target proteins","G1/S Transition","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regu
lation by MECP2","Transcriptional Regulation by TP53","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","SUMOylation of DNA methylation proteins","Activation of
 the pre-replicative complex","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Nuclear Envelope (NE)
 Reassembly","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Stabilization of p53","Regulation of TP53 Expression and De
gradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Deg
radation"}

> <broad_targets>
{DNMT1,DNMT3A}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{5-azacytidine,5azacytidine,Azacitidine,320-67-2,320672,Ladakamycin,Azacytidine,Vidaza,Mylosar,5-azacitidine,5azacitidine,Azacitidinum,Azacitidina,"Azacitidinum (INN-Latin)","Azacitidinum (INNLatin)",
5-AZAC,5AZAC,"Azacitidina (INN-Spanish)","Azacitidina (INNSpanish)",NSC-102816,NSC102816,C8H12N4O5,U-18496,U18496,4-Amino-1-beta-D-ribofuranosyl-s-triaz,4Amino1betaDribofuranosylstriaz,T1339,S1782,SAM
002264595,1502111,azacitidine,CPD000857239,AZACITIDINE,"5-Aza-2-deoxycytidine (Decitabine)","5-Azacytidine (Vidaza)"}

> <pdid>
PD001379

> <targets>
{}

> <classes>
{"pyrimidine antimetabolite",antineoplastic}

> <pubchem_cids>
{9444}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16128

> <plate>
PLATE 001

> <well>
G6

> <supplier_cmpd_name>
5-Fluorouridine

> <ctcr_id>
3068

> <supplier_cmpd_id>
T1349

> <smiles>
OCC1OC(C(O)C1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{TP53,HBB,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor","Secreted protein","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Immune System","Cell Cycle Checkpoints","Innate Immune System","G1/S DNA Damage Checkpoints","Neutrophil degranulation","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA 
Damage Response","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLS002702026,18814-21-6,18814216,"5-Fluorouracil arabinoside","5Fluorouracil arabinoside",NSC146604,fluorouridine,FUrd,"WLN: T6NVMVJ EF A-ET5OTJ B1Q CQ DQ","WLN: T6NVMVJ EF AET5OTJ B1Q CQ DQ",5-Fluor
o-1-(b-L-ribofuranosyl)-uracil,5Fluoro1(bLribofuranosyl)uracil,77180-80-4,77180804,AFU,5-Fluoroarabinouridine,5Fluoroarabinouridine,ACMC-209ho7,ACMC209ho7,Neuro_000082,Neuro000082,Neuro-000082,"Neuro 
000082",SCHEMBL19901621,SCHEMB,T1349,"NSC 146604",5-Fluorouridine,FUR}

> <pdid>
PD008907

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1821}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 18  0  0  0  0            999 V2000
    6.3990   -0.7486    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  5
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  4  1  0
 18 12  1  0
M  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16129

> <plate>
PLATE 001

> <well>
G7

> <supplier_cmpd_name>
Nalidixic acid sodium salt

> <ctcr_id>
5829

> <supplier_cmpd_id>
T0909L

> <smiles>
[Na+].CCN1C=C(C([O-])=O)C(=O)c2ccc(C)nc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Nalidixic acid sodium salt",3374-05-8,3374058,Baktogram,"Nalidixic acid sodium","NALIDIXATE SODIUM","Nalidixate (sodium)","Nalidixic acid (sodium salt)",UNII-Y7NU182221,UNIIY7NU182221,"Sodium nalidi
xate",MFCD00064376,Y7NU182221,"sodium 1-ethyl-7-me","sodium 1ethyl7me",T0909L,Prestw-1447}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3864541}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    6.1065    0.7504    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16130

> <plate>
PLATE 001

> <well>
G8

> <supplier_cmpd_name>
6-Mercaptopurine monohydrate

> <ctcr_id>
11018

> <supplier_cmpd_id>
T2201

> <smiles>
c1nc2c([nH]1)c(=S)nc[nH]2.O

> <pd_targets>
{PUNA,ALD,HBB,TGR,KDM4E,TDP1,ALDH1A1,HPGD,TP53,AMPC,FFP,PTGS1,HPRT1,PPAT,IMPDH1,IMPDH2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Epigenetic regulator","Transcription factor",Transferase,Eraser,Hydrolase,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","1.14.11.- Histone demethylases","Prostaglandin synthases",Cyclooxygenase,"PB: Threonine (T) Peptidases","C44:
 Phosphoribosyl pyrophosphate amidotransferase"}

> <pathway_reactome>
{"Immune System","DNA Repair",Metabolism,"Cell Cycle","Innate Immune System","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Metabolism of nuc
leotides","Neutrophil degranulation","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoi
nts","Fatty acid metabolism","Nucleotide salvage","Nucleobase biosynthesis","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Arachidonic acid metaboli
sm","Purine salvage","Purine ribonucleoside monophosphate biosynthesis","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Synthesis of Prostaglandins (PG) and Thromboxanes (
TX)","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{HPRT1,IMPDH1,IMPDH2,PPAT}

> <broad_moa>
{immunosuppressant,"protein synthesis inhibitor","purine antagonist"}

> <synonyms>
{"-MERCAPTOPURINE MONOHYDRAT","MERCAPTOPURINE MONOHYDRAT","6-MERCAPTOPURINE MONOHYDRATE","6MERCAPTOPURINE MONOHYDRATE",6112-76-1,6112761,"6-Mercaptopurine hydrate","6Mercaptopurine hydrate","Mercaptop
urine hydrate","Mercaptopurine Monohydrate","6H-Purine-6-thione, 1,7-dihydro-, monohydrate","6HPurine6thione, 1,7dihydro, monohydrate","6,7-dihydro-3H-purine-6-thione hydrate","6,7dihydro3Hpurine6thio
ne hydrate",1,7-Dihydro-,7Dihydro}

> <pdid>
PD001869

> <targets>
{"DNA synthesis","PRPP Amidotransferase"}

> <classes>
{"DNA Damage/DNA Repair",Others}

> <pubchem_cids>
{2724350}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15  7  2  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16131

> <plate>
PLATE 001

> <well>
G9

> <supplier_cmpd_name>
Theophylline-7-acetic acid

> <ctcr_id>
2112

> <supplier_cmpd_id>
T2205

> <smiles>
CN1C(=O)N(C)c2ncn(CC(O)=O)c2C1=O

> <pd_targets>
{ADORA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADORA1}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{652-37-9,652379,"652 37 9","Theophylline-7-acetic acid","Theophylline7acetic acid","Theophylline 7 acetic acid",Acephylline,"Theophyllineacetic acid","Theophyllin-7-ylacetic acid","Theophyllin7ylacet
ic acid","Theophyllin 7 ylacetic acid",7-(Carboxymethyl)theophylline,7(Carboxymethyl)theophylline,"7 (Carboxymethyl)theophylline","7-Theophyllinylacetic acid","7Theophyllinylacetic acid","7 Theophylli
nylacetic acid","7-Theophyllineacetic acid","7Theophyllineacetic acid","7 Theophyllineacetic acid",UNII-M494UE2YEP,UNIIM494UE2YEP,"UNII M494UE2YEP","NSC 52996",(1,3-Dimeth,3Dimeth,"3 Dimeth",T2205,Pre
stw-1507,Acefylline}

> <pdid>
PD000487

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE),Protein Arginine Deiminase}

> <classes>
{Epigenetics,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{69550}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 31 35  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -4.9332   -9.4862    0.0000 C   0  0
   -5.5417  -10.8581    0.0000 N   0  0
   -7.0331  -11.0180    0.0000 C   0  0
   -4.6579  -12.0701    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -3.1693  -11.9101    0.0000 O   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 15  1  0
 13 30  1  0
 30  9  1  0
 30 31  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16132

> <plate>
PLATE 001

> <well>
G10

> <supplier_cmpd_name>
Topotecan hydrochloride

> <ctcr_id>
6110

> <supplier_cmpd_id>
T1174

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O

> <pd_targets>
{CASP7,HIF1A,HBB,CASP1,LEF,LMNA,BRCA1,RORC,KEAP1,NFE2L2,TOP1,MAPT,GLF,KMT2A,MEN1,IMPA1,RMLC,LANA1,SLC22A2,SLC47A2,TOP2A,TOP2B,EPAS1,CYP3A4,SLC47A1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Secreted protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator",Transporter,Protease,"Nuclear receptor",Isomerase,Read
er,Hydrolase,"Electrochemical transporter","Cytochrome P450","Cysteine protease","Metallo protease","Nuclear hormone receptor subfamily 1",Bromodomain,"SLC superfamily of solute carriers","Cytochrome 
P450 family 3","Cysteine protease CD clan","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug
 and toxin extrusion transporters","Cytochrome P450 family 3A","Cysteine protease C14 family","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4
"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","Nuclear hormone receptors","DNA topoisomerases","Chromatin modifying enzymes","Inositol phosphate turnover","SLC superfamily of solute car
riers","Cytochrome P450","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","Inositol monophosphatase","SLC22 family of organic cation and a
nion transporters","SLC47 family of multidrug and toxin extrusion transporters","CYP3 family","C14: Caspase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Programmed Cell Death","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)",Disease,"Cell Cycle","DNA Repair","Metabolism of proteins","Neuronal System",Metabol
ism,"Transport of small molecules",Apoptosis,"Cellular responses to stress","Innate Immune System","RNA Polymerase II Transcription","Infectious disease",Mitotic,"DNA Double-Strand Break Repair","Post
-translational protein modification","Transmission across Chemical Synapses","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Metabolism of lipids","Intrinsic Pathway for Apopto
sis","Cellular response to hypoxia","Neutrophil degranulation","Generic Transcription Pathway","Uptake and actions of bacterial toxins","M Phase","Homology Directed Repair",SUMOylation,"Neurotransmitt
er receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Apoptotic factor-mediated response","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Uptake and func
tion of anthrax toxins","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate 
target proteins","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX1","Organic cation/anion/zwitterion transport","Biosynthesis of DHA-derived SPMs","Cytochrome
 c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration",
"SUMOylation of DNA replication proteins","Post NMDA receptor activation events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Organic cation transport","Bio
synthesis of maresins","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Homologous DN
A Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pair
ing and strand exchange"}

> <broad_targets>
{TOP1,TOP1MT}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW119,"Topocecan free base",9-Dimethylaminomethyl-10-hydroxycamptothecin,9Dimethylaminomethyl10hydroxycamptothecin,topotecan,123948-87-8,123948878,Hycamtin,"Topotecan lactone",Hycamptamine,Topotec
ane,Topotecanum,"Topotecane (INN-French)","Topotecane (INNFrench)","Topotecanum (INN-Latin)","Topotecanum (INNLatin)",(S)-Topotecan,(S)Topotecan,UNII-7M7YKX2N15,UNII7M7YKX2N15,CHEMBL8,T1174,Prestw-119
6,"Topotecan hydrochloride",Topotecan}

> <pdid>
PD003417

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60700}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 N   0  0
   -4.6581    2.9476    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16133

> <plate>
PLATE 001

> <well>
G11

> <supplier_cmpd_name>
Temozolomide

> <ctcr_id>
5602

> <supplier_cmpd_id>
T1178

> <smiles>
CN1N=Nc2n(cnc2C(N)=O)C1=O

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{MGMT}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{temozolomide,85622-93-1,85622931,Methazolastone,Temodal,Temodar,Temozolamide,"3-methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide","3methyl4oxo3,4dihydroimidazo(5,1d)(1,2,3,5)tet
razine8carboxamide","Temozolomidum (Latin)","Sch 52365","Temozolodida (Spanish)",Temozolomidum,"CCRG 81045",CCRG-81045,CCRG81045,T1178,362856,S1237,SAM001246636,Prestw-1183,"NSC 362856",Temozolomide,C
PD000466338}

> <pdid>
PD001314

> <targets>
{Apoptosis,Autophagy,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5394}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    1.0255   -3.6140    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6408    0.8580    0.0000 C   0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.0368    0.6589    0.0000 C   0  0
   -6.4199    0.0830    0.0000 C   0  0
   -6.6139   -1.4044    0.0000 O   0  0
   -4.6863    2.1174    0.0000 C   0  0
   -5.6602    3.2582    0.0000 O   0  0
   -3.1909    2.2347    0.0000 C   0  0
   -2.3989    3.5086    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
  7 17  1  0
 17  4  2  0
 17 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16134

> <plate>
PLATE 001

> <well>
H2

> <supplier_cmpd_name>
Mizoribine

> <ctcr_id>
605

> <supplier_cmpd_id>
T1188

> <smiles>
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O

> <pd_targets>
{HTT,BLM,ALDH1A1,GAA,KDM4E}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator",Oxidoreductase,Hydrolase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,Disease,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Biological oxidations","Diseases of metabolism","Generic Transcri
ption Pathway","Homology Directed Repair","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Transcriptional Regulation by MECP2","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Glycogen storage diseases","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","Glycogen storage dise
ase type II (GAA)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC289637,"NSC 289637;HE 69",SCHEMBL7119,CHEMBL165000,HMS3372M17,HMS3869H13,AKOS015895934,NSC-289637,AK162477,LS-13657,LS13657,NCI60_002375,NCI60002375,NCI60-002375,"NCI60 002375",FT-0630635,FT063063
5,FT-0652030,FT0652030,"1H-Imidazole-4-carboxamide, 5-hydroxy-1-.beta.-D-ribofuranosyl-","1HImidazole4carboxamide, 5hydroxy1.beta.Dribofuranosyl",T1188,S1384,Mizoribine}

> <pdid>
PD002689

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{4213}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
    6.4908   -3.7717    0.0000 C   0  0
    5.1954   -3.0153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5765   -7.5048    0.0000 N   0  0
    1.2731   -8.2489    0.0000 S   0  0
   -0.0221   -7.4921    0.0000 C   0  0
    1.2648   -9.7488    0.0000 O   0  0
   -0.0300   -8.9919    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16135

> <plate>
PLATE 001

> <well>
H3

> <supplier_cmpd_name>
Amsacrine

> <ctcr_id>
3071

> <supplier_cmpd_id>
T1206

> <smiles>
COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24

> <pd_targets>
{CYP3A4,HSD17B10,AOX1,CHRM1,CYP2D6,KCNH2,TOP2A,THPO,CASP1,CYP1A2,TOP2B,STAT6,CASP7,HIF1A,LEF,TSHR,TP53,LMNA,KDM4E,KMT2A,GLA,NFO,HPGD,GMNN,ALDH1A1,PMP22,BLM,RORC,GFER,MAPT,RAD52,RECQL,NPSR1,APEX1,ABCC4
,MTOR,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Unclassified protein","Transcription factor","Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Transporter,"Cytochrome P450",Oxidoredu
ctase,"Family A G protein-coupled receptor","Voltage-gated ion channel",Isomerase,Protease,Eraser,Reader,Hydrolase,"Nuclear receptor","Primary active transporter",Kinase,"Electrochemical transporter",
"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Potassium channels","Cysteine protease","Cytochrome P450 family 1","Metallo protease","Peptide receptor
 (family A GPCR)","Lysine demethylase",Bromodomain,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Protein Kinase","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Mono
amine receptor","Cytochrome P450 family 2D","Voltage-gated potassium channel","Cysteine protease CD clan","Cytochrome P450 family 1A","Metallo protease MAE clan","Glycohormone receptor","Jumonji domai
n-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","ABCC subfamily","Atypical protein kinase group","SLC22 family of organic cation and anion transpo
rters","Cytochrome P450 3A4","Acetylcholine receptor","Cytochrome P450 2D6","Cysteine protease C14 family","Cytochrome P450 1A1","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 gro
up F member 3","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Transporters,"Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","DNA topoisomerases","Peptidases and proteinases","T
ranscription factors","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","SLC superfamily of solute carrie
rs","CYP3 family","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","Potassium channels","CD: Cysteine (C) Peptidases","CYP1 family","STAT transcription factors","Glycopro
tein hormone receptors","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","Prostaglandin synthases","1F. Retinoic acid-related orphans","Neuropeptide S receptor","ABCC subf
amily",Atypical,"SLC22 family of organic cation and anion transporters","Voltage-gated potassium channels","C14: Caspase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Organic catio
n transporters (OCT)","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Muscle contraction","Cell Cycle",Hemostasis,"Gene expression (Transcription)","Metabolism of proteins","Immune System","Programmed Cell Death","Cellular responses to
 external stimuli",Disease,"Developmental Biology","DNA Repair","Protein localization","Neuronal System","Transport of small molecules","Metabolism of lipids","Metabolism of amino acids and derivative
s","Metabolism of vitamins and cofactors","Signaling by GPCR","Biological oxidations","Cardiac conduction",Mitotic,"Platelet activation","signaling and aggregation","RNA Polymerase II Transcription","
Post-translational protein modification","Innate Immune System",Apoptosis,"Cellular responses to stress","Infectious disease","Cell Cycle Checkpoints","Nervous system development","DNA Double-Strand B
reak Repair","Mitochondrial protein import","Transmission across Chemical Synapses","Base Excision Repair","SLC-mediated transmembrane transport","Biosynthesis of specialized proresolving mediators (S
PMs)","Branched-chain amino acid catabolism","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","Phase I - Functionalization of compounds","Phase 3 - rapid repolarisation","Mit
otic G1 phase and G1/S transition","Platelet Aggregation (Plug Formation)","Generic Transcription Pathway",SUMOylation,"Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis",
"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Leishmania infection","G1/S DNA Damage Checkpoints","M Phase","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Response to elevated platelet cytosolic 
Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of DHA-derived SPMs","Vitamins B6 activation to pyridoxal phosphate","Class A/1 (Rhodopsin-like recepto
rs)","Cytochrome P450 - arranged by substrate type","G0 and Early G1","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","STING mediated induction of host immune response
s","Apoptotic factor-mediated response","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","p5
3-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Glycosphingolipid metabolism","G1/S Transition","Ethanol oxidation","HDR through Homolog
ous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Resolution of AP sites via the multiple-nucleoti
de patch replacement pathway","Platelet degranulation","Organic cation/anion/zwitterion transport","Biosynthesis of maresins","Amine ligand-binding receptors",Xenobiotics,"Transcription of E2F targets
 under negative control by DREAM complex","TP53 Regulates Transcription of Cell Death Genes","SUMOylation of DNA replication proteins","STAT6-mediated induction of chemokines","Cytochrome c-mediated a
poptotic response","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte diffe
rentiation and platelet function","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cel
l Migration","Post NMDA receptor activation events","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","Regulation of TP53 Activity","Organic cation transport
","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","Activation of caspases through apoptosome-mediated cleavage","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Nuclear Envelope (NE) Reassem
bly","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiatio
n of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{KCNH2,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{amsacrine,51264-14-3,51264143,m-AMSA,mAMSA,Amsidine,Amsidyl,Acridinylanisidide,Amsacrina,Amsacrinum,Lamasine,Amekrin,Amsine,"Acridinyl Anisidide",4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide,
4'(9Acridinylamino)3'methoxymethanesulfonanilide,4'-(9-Acridinylamino)methanesulfon-m-anisidide,4'(9Acridinylamino)methanesulfonmanisidide,SN-11841,SN11841,T1206,NSC249992,"NSC 249992",Amsacrine,M-AMS
A}

> <pdid>
PD001019

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2179}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16136

> <plate>
PLATE 001

> <well>
H4

> <supplier_cmpd_name>
Oxolinic acid

> <ctcr_id>
6279

> <supplier_cmpd_id>
T1233

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12

> <pd_targets>
{APEX1,HSD17B10,TDP1,HPGD,ALDH1A1,IMPA1,CHRM1,CYP1A2,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450",Eraser,"Small molecule receptor (family A GPCR)","Cytochrome P450 fa
mily 1","Lysine demethylase","Monoamine receptor","Cytochrome P450 family 1A","Jumonji domain-containing","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Inositol phosphate turnover","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Prostaglandin synthases","Inositol monophosphatase
","Acetylcholine receptors (muscarinic)","CYP1 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction","Base Excision Repair","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Metabolism of lipids","Biological oxidations","Inosi
tol phosphate metabolism","Signaling by GPCR","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Phase I - Functionalization of compounds","Synthesis of IP2",IP,"and Ins in the cytosol","GPCR ligand binding","Resolution of AP sites via the multiple-nucleotide patch replacemen
t pathway","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","PCNA-Dependent Long Patch Base Excision Repair"
,"Biosynthesis of D-series resolvins","Amine ligand-binding receptors",Xenobiotics,"Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW19,"oxolinic acid",14698-29-4,14698294,Nidantin,Dioxacin,Emyrenil,Prodoxal,Prodoxol,Utibid,Gramurin,Oksaren,Oxolinic,Ossian,Uroxol,"Acide oxolinique",Uritrate,Urotrate,Oxoboi,Pietil,Starner,Ulti
bid,"Acido oxolinico",Uro-alvar,Uroalvar,"Acidum oxolinicum",5-Ethyl-8,5Ethyl8,T1233,1502030,Prestw-193,"Oxolinic acid","OXOLINIC ACID"}

> <pdid>
PD002639

> <targets>
{Antibiotic,Bacterial,DNA/RNA Synthesis}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{4628}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 15 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3032    3.7490    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16137

> <plate>
PLATE 001

> <well>
H5

> <supplier_cmpd_name>
Altretamine

> <ctcr_id>
2557

> <supplier_cmpd_id>
T1241

> <smiles>
CN(C)c1nc(nc(n1)N(C)C)N(C)C

> <pd_targets>
{THRB,CHRM1,CYP1A2,NS1,LMNA,CREBBP,HSD17B10}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Writ
er,Oxidoreductase,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Histone acetyltransferase","Nuclear hormone receptor subfamily 1 group A"
,"Monoamine receptor","Cytochrome P450 family 1A","p300/CBP family","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Bromodomain-containing proteins","1A. Thyroid hormone receptors","Acetylcholine 
receptors (muscarinic)","CYP1 family","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)","Post-translational protein modification","Signaling by GPCR","Biological oxidations",Mitotic,
"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives",SUMOylation,"GPCR ligand binding","Phase I - Functionalization of compounds","M Phase","Generic Transcription Pathway","Br
anched-chain amino acid catabolism","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","
Transcriptional Regulation by TP53","SUMOylation of intracellular receptors","Amine ligand-binding receptors",Xenobiotics,"Mitotic Anaphase","TP53 Regulates Transcription of Cell Death Genes","Muscari
nic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","TP53 Regulates Transcription of Genes Involved in Cytochrome C Relea
se","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{"Altretamine (USP/INN)",altretamine,645-05-6,645056,HEXAMETHYLMELAMINE,Hexalen,Hexastat,Hemel,"2,4,6-Tris(dimethylamino)-1,3,5-triazine","2,4,6Tris(dimethylamino)1,3,5triazine","Melamine, hexamethyl-
","Melamine, hexamethyl",Altretaminum,Altretamina,"Altretaminum (INN-Latin)","Altretaminum (INNLatin)",N2,N4,N6,N6-hexamethyl-1,N6hexamethyl1,3,5-t,5t,T1241,13875,SAM002564241,1503065,Prestw-946,"NSC 
13875",Altretamine,CPD000058181,ALTRETAMINE}

> <pdid>
PD001093

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2123}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    2.9076    1.7290    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.5609   -2.8279    0.0000 N   0  3
    4.4437   -3.8288    0.0000 O   0  5
    6.9862   -3.2954    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 16 12  1  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16138

> <plate>
PLATE 001

> <well>
H6

> <supplier_cmpd_name>
Azathioprine

> <ctcr_id>
539

> <supplier_cmpd_id>
T1237

> <smiles>
Cn1cnc(c1Sc2[nH]cnc3ncnc23)[N+]([O-])=O

> <pd_targets>
{HBB,BLM,LMNA,CHRM1,TP53,MAPT,PMP22,FFP,CYP3A4,GMNN,TGR,PPAT,RAC1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Membrane receptor","Transcription factor","Other cytosolic protein","Unclassified protein","Family A G protein-coupled receptor",Transferase,"Cytoch
rome P450",Hydrolase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Cytochrome P450 family 3A","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Peptidases and proteinases","Acetylcholine receptors (muscarinic)","CYP3 family","PB: Threonine (T) Peptidases","C44: Phosphoribosyl
 pyrophosphate amidotransferase"}

> <pathway_reactome>
{"Immune System","DNA Repair","Cell Cycle","Signal Transduction","Neuronal System","Developmental Biology",Metabolism,"Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR
","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Nervous system development","Metabolism of lipids","Metabolism of nucleotides","Neutrophil degranulation","Homology Directed Repair"
,"M Phase","GPCR ligand binding","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosy
nthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Nucleobase biosynthesis","Axon guidance","HDR through Homologous Recombination (HRR) or Single Strand Anne
aling (SSA)","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Biosynthesis of 
DHA-derived SPMs","G1/S Transition","Purine ribonucleoside monophosphate biosynthesis","Semaphorin interactions","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Amine ligand-binding r
eceptors","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins","Activation of the pre-replicative complex","Sema4D in semaphorin signaling","Homolog
ous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-l
ike SPMs","Sema4D mediated inhibition of cell attachment and migration","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegrada
tion of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{azathioprine,446-86-6,446866,Imuran,Azothioprine,Azathioprin,Azatioprin,Azamun,Azanin,Imurel,Azathiopurine,Azasan,Ccucol,Imurek,Muran,Rorasul,"BW 57-322","BW 57322",NSC-39084,NSC39084,BW-57-322,BW573
22,NCI-C03474,NCIC03474,6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine,6(1Methyl4nitroimidazol5yl)thiopurine,6-((1-methyl-4-nitro,6((1methyl4nitro,S1721,SAM002589938,1500133,Prestw-94,Azathioprine,CPD000
427366,AZATHIOPRINE}

> <pdid>
PD002465

> <targets>
{Others}

> <classes>
{antirheumatic,antineoplastic,Others,immunosuppressant}

> <pubchem_cids>
{2265}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 11 13  0  0  0  0            999 V2000
   -3.3392   -0.4276    0.0000 S   0  0
   -2.0404   -1.1781    0.0000 P   0  0
   -0.7500   -0.4330    0.0000 N   0  0
    0.7500   -0.4330    0.0000 C   0  0
    0.0000    0.8660    0.0000 C   0  0
   -2.0414   -2.6789    0.0000 N   0  0
   -1.2921   -3.8869    0.0000 C   0  0
   -2.7921   -3.8859    0.0000 C   0  0
   -2.0402    0.3227    0.0000 N   0  0
   -1.2900    1.5301    0.0000 C   0  0
   -2.7900    1.5303    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16139

> <plate>
PLATE 001

> <well>
H7

> <supplier_cmpd_name>
Triethylenethiophosphoramide

> <ctcr_id>
2806

> <supplier_cmpd_id>
T1250

> <smiles>
S=[P](N1CC1)(N2CC2)N3CC3

> <pd_targets>
{HBB,HPGD,LMNA,CYP3A4,CYP2B6,CYP2B1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2B","Cytochrome P450 3A4"
,"Cytochrome P450 2B6","Cytochrome P450 2B1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cell Cycle","Innate Immune System","Metabolism of lipids",Mitotic,"Biological oxidations","Neutrophil degranulation","Biosynthesis of specialized proresolving mediators (S
PMs)","M Phase","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Biosynthesis of D-series 
resolvins","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refo
rmation"}

> <broad_targets>
{CYP2B6,CYP3A4}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{thiotepa,THIO-TEPA,THIOTEPA,52-24-4,52244,Triethylenethiophosphoramide,Thiophosphamide,Thioplex,Tiofosfamid,Tiofosyl,Thiofozil,Tespamin,Girostan,Oncotepa,Tespamine,Tiofozil,Stepa,Oncotiotepa,Thiotef,
Tifosyl,Oncothio-tepa,Oncothiotepa,TESPA,Tio-tef,Tiotef,Thio-Tep,ThioTep,Tri(aziridin-1-y,Tri(aziridin1y,T1250,6396,1503324,"NSC 6396",Thiotepa}

> <pdid>
PD000999

> <targets>
{Antibiotic,Bacterial,DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5453}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 48 48  0  0  0  0            999 V2000
    1.3219   -2.9979    0.0000 C   0  0
    2.6438   -2.3134    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6202    1.5580    0.0000 C   0  0
    2.3134    2.6202    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  5
   -1.2275    2.9507    0.0000 C   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  5
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    2.0369   -5.5810    0.0000 C   0  0
   -1.2873   -5.8517    0.0000 C   0  0
   -2.7866   -5.8035    0.0000 O   0  0
   -0.8157   -6.7334    0.0000 O   0  5
   -3.5662   -4.0072    0.0000 C   0  0
   -5.0308   -3.6795    0.0000 C   0  0
   -6.0470   -4.7828    0.0000 O   0  0
   -5.3293   -2.7251    0.0000 O   0  5
   -4.5559   -1.0150    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -5.7896    1.3726    0.0000 C   0  0
   -5.7633   -1.8998    0.0000 C   0  0
   -7.1371   -1.2954    0.0000 C   0  0
   -8.3479   -2.1822    0.0000 C   0  0
   -9.7209   -1.5781    0.0000 O   0  0
   -8.1851   -3.6733    0.0000 O   0  5
   -0.7554    4.4143    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.6849    5.6245    0.0000 C   0  0
    1.0780    6.9962    0.0000 C   0  0
   -1.6383    5.6269    0.0000 C   0  0
    4.1310    1.2983    0.0000 C   0  0
    4.3434    0.0000    0.0000 C   0  0
    5.7429   -0.5392    0.0000 C   0  0
    6.9094    0.4038    0.0000 C   0  0
    5.1959    2.3547    0.0000 C   0  0
   16.9101   -0.0896    0.0000 Cu  0  2
   14.4101   -0.0896    0.0000 Na  0  3
   11.9101   -0.0896    0.0000 Na  0  3
    9.4101   -0.0896    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  1  1  0
 15 17  1  0
 17 18  2  0
 18  1  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 13 27  1  0
 27 28  1  0
 28 11  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  9 35  2  0
 35 36  1  0
 36  7  2  0
 36 37  1  0
 37 38  2  0
 35 39  1  0
  5 40  1  0
 40 41  2  3
 41  3  1  0
 41 42  1  0
 42 43  1  0
 40 44  1  0
M  CHG  8   8  -1  16  -1  22  -1  26  -1  34  -1  45   2  46   1  47   1
M  CHG  1  48   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16140

> <plate>
PLATE 001

> <well>
H8

> <supplier_cmpd_name>
Chlorophyllin

> <ctcr_id>
11565

> <supplier_cmpd_id>
T1254

> <smiles>
c\1/2=C\C3=N/C(=C\c4[n-]c(/C=C/5\N=C(/C(=c(\[n-]1)/c(c2C)C(=O)[O-])/CC(=O)[O-])C(C5C)CCC(=O)[O-])c(c4C=C)C)/C(=C3CC)C.[Cu+2].[Na+].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Magnesium Chlorophyllin","Chlorophyllina (7CI)",15611-43-5,15611435,T1254,Chlorophyllin}

> <pdid>

> <targets>
{mutagens}

> <classes>
{Others}

> <pubchem_cids>
{108006}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -4.0195    1.4524    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0
   -1.9711    3.5001    0.0000 Cl  0  0
   -4.5497    3.5378    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16141

> <plate>
PLATE 001

> <well>
H9

> <supplier_cmpd_name>
Ciprofibrate

> <ctcr_id>
5959

> <supplier_cmpd_id>
T1264

> <smiles>
CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(O)=O

> <pd_targets>
{AMPC,BLM,LMNA,PPARA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subf
amily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle",Metabolism,"DNA Double-Strand Break Repair",Mitotic,"Metabolism of lipids","Homology Directed Repair","M Phase","Metabolism of steroids","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Ac
tivation of gene expression by SREBF (SREBP)","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiat
ion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{RESTW107,Ciprofibrate,52214-84-3,52214843,"2-(4-(2,2-dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid","2(4(2,2dichlorocyclopropyl)phenoxy)2methylpropanoic acid",Lipanor,Ciprofibratum,Ciprofibrato
,Modalim,"2-(4-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid","2(4(2,2Dichlorocyclopropyl)phenoxy)2methylpropanoic acid",Win-35833,Win35833,"WIN 35833","Propanoic acid",2-(4-(2,2(4(2,2,T126
4,Prestw-1076}

> <pdid>
PD001436

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{2763}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 65 72  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0  2  0  0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1244   -3.0533    0.0000 C   0  0
    2.8460   -4.3683    0.0000 O   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 37 34  1  1
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 53  1  6
 54 28  1  0
 54 37  1  0
 54 55  1  0
 55 45  1  0
 55 51  1  6
 38 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
  8 60  1  0
 60  3  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 62 65  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16142

> <plate>
PLATE 001

> <well>
H10

> <supplier_cmpd_name>
Vincristine sulfate

> <ctcr_id>
4962

> <supplier_cmpd_id>
T1270

> <smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{NR5A1,NR0B1,TUBB5,TUBA4A,MAPT,HIF1A,RORC,GAA,LMNA,TUBB2B,TUBA1A,SLCO1B3,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,HTT,SLCO1B1,ABCC1,ALDH1A1,KMT2A,MEN1,BLM,NPSR1,NF
O,PMP22,NS1,GMNN,MTOR}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Other cytosolic protein",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Nuclear receptor",Hydrolase,"Electrochemical transporter","Pri
mary active transporter","Nuclear hormone receptor subfamily 5","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","ATP-binding cassette
","Nuclear hormone receptor subfamily 5 group A","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion transporting polypept
ides","ABCC subfamily","Nuclear hormone receptor subfamily 5 group A member 1","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 group F member 3","Epigenet
ic regulator","Membrane receptor",Oxidoreductase,Reader,"Family A G protein-coupled receptor",Protease,Kinase,Bromodomain,"Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","Short
 peptide receptor (family A GPCR)","Cysteine protease CA clan","Atypical protein kinase group","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Atypical pr
otein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors",Tubulins,"3.2.1.- Glycosidases","SLC superfamily of solute carriers","ATP-binding cassette transporter family","5A. 
Fushi tarazu F1-like receptors","0B. DAX-like receptors","1F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","ABCC subfamily","G protein-coupled receptors","Ki
nases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Disease,Metabolism,"Post-translational protein modification","RNA Po
lymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Diseases of metabolism","Metabolism of lipids",SUMOylation,"Generic Transcription Pathway","M
itotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Diseases of carbohydrate metabolism","M Phase","Metabolism of steroids","Fatty 
acid metabolism","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline
 hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcription
al Regulation by MECP2","Arachidonic acid metabolism","SUMOylation of intracellular receptors","Centrosome maturation","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell 
Migration","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Recycling of bile acids and salts","Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centros
omes","Initiation of Nuclear Envelope (NE) Reformation","DNA Repair","Developmental Biology","Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",
"Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Et
hanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Transcriptional Regulation by TP53","HDR thr
ough Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Regulation of TP53 Activity","Homologous DNA Pair
ing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Re
gulation of TP53 Degradation"}

> <broad_targets>
{TUBA4A,TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{"Vincristine sulfate",Oncovin,"Vincristine sulfate salt",2068-78-2,2068782,"Vincristine sulphate","Vincristine (sulfate)",UNII-T5IRO3534A,UNIIT5IRO3534A,C46H58N4O14S,Vincrex,Onkovin,Vincrisul,MLS0008
63277,T5IRO3534A,"VCR sulfate",Marqibo,SMR000058540,Lill,SAM001246570,CPD000058540}

> <pdid>
PD003310

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{5388992}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  1  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16143

> <plate>
PLATE 001

> <well>
H11

> <supplier_cmpd_name>
Cytarabine

> <ctcr_id>
910

> <supplier_cmpd_id>
T1272

> <smiles>
OC[C@H]1OC([C@@H](O)[C@@H]1O)N2C=CC(=N)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Arabinofuranosylcytosine,Aracytidine,Cytarabina,Cytarabinoside,Spongocytidine,Arabitin,Aracytin,Aracytine,Arafcyt,Cytarabin,Depocyt,Erpalfa,3083-52-1,3083521,Alexan,Iretin,"Arabinoside C",Arabinosylc
ytosine,"Cytosine arabinose","Depocyt (liposomal)",C,1500217,CYTARABINE}

> <pdid>

> <targets>
{}

> <classes>
{antineoplastic,antiviral,antimetabolite}

> <pubchem_cids>
{114682}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 33  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16144

> <plate>
PLATE 002

> <well>
A2

> <supplier_cmpd_name>
4'-Demethylepipodophyllotoxin

> <ctcr_id>
2409

> <supplier_cmpd_id>
T2937

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2C3C(COC3=O)[C@H](O)c4cc5OCOc5cc24

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'DEMETHYLEPIPODOPHYLLOTOXI,NCGC00161927-01,NCGC0016192701,Spectrum2_000445,Spectrum2000445,Spectrum2-000445,"Spectrum2 000445",Spectrum3_001965,Spectrum3001965,Spectrum3-001965,"Spectrum3 001965",BSP
Bio_003565,BSPBio003565,BSPBio-003565,"BSPBio 003565",SPECTRUM1505328,SPBio_000490,SPBio000490,SPBio-000490,"SPBio 000490",CHEMBL1723729,SCHEMBL14478772,KBio3_002912,KBio3002912,KBio3-002912,"KBio3 00
2912",CCG-39962,CCG39962,NCGC00161927-02,NCGC0016192702,NCGC00161927-03,NCGC0016192703,BRD-A34380114-001-02-2,BRDA34380114001022,BRD-A34380114-001-03-0,BRDA34380114001030,T2S0029,T2937,1505328,4'-Deme
thylpodophyllotoxin,4'-Demethylepipodophyllotoxin,4'-DEMETHYLEPIPODOPHYLLOTOXIN}

> <pdid>
PD000934

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{6710769}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    1.6105    5.2165    0.0000 C   0  0
    3.1022    5.3733    0.0000 C   0  0
    3.7123    4.0030    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.2030    3.8457    0.0000 N   0  0
    6.0847    5.0592    0.0000 C   0  0
    7.5764    4.9024    0.0000 C   0  0
    8.4581    6.1160    0.0000 C   0  0
    7.8480    7.4863    0.0000 C   0  0
    6.3562    7.6431    0.0000 C   0  0
    5.4745    6.4295    0.0000 C   0  0
    3.9828    6.5863    0.0000 C   0  0
    8.7297    8.6998    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  4  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 14  1  0
 22 26  1  0
  3 27  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16145

> <plate>
PLATE 002

> <well>
A3

> <supplier_cmpd_name>
10-Hydroxycamptothecin

> <ctcr_id>
11035

> <supplier_cmpd_id>
T2764

> <smiles>
CC[C@@]1(c2c(COC1=O)c(=O)n1Cc3c(c1c2)nc1ccc(cc1c3)O)O

> <pd_targets>
{CASP1,KMT2A,MEN1,CYP3A4,CASP7,RORC,IMPA1,HBB,TOP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Secreted protein",Protease,Reader,"Cytochrome P450","Nuclear receptor",Hydrolase,Isomerase,"Cysteine protease",Bromodomain,"Cytochrome P450 famil
y 3","Nuclear hormone receptor subfamily 1","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C14 family","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","Nuclear hormone receptors","Inositol phosphate turnover","DNA topoisomerases","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retino
ic acid-related orphans","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Programmed Cell Death","Immune System","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids",Apoptosis,"Inositol phosphate me
tabolism","Innate Immune System","Post-translational protein modification","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Intrinsic Pathway for Apoptosis"
,"Synthesis of IP2",IP,"and Ins in the cytosol","Neutrophil degranulation",SUMOylation,"Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Tra
nscriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","
RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of DNA replication proteins","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Act
ivation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{10-Hydroxycamptothecin,10Hydroxycamptothecin,19685-09-7,19685097,(S)-10-Hydroxycamptothecin,(S)10Hydroxycamptothecin,Hydroxycamptothecin,10-hydroxycamptothecine,10hydroxycamptothecine,Hydroxycamptoth
ecine,10-Hydroxy-Camptothecin,10HydroxyCamptothecin,"Camptothecin, hydroxy-","Camptothecin, hydroxy","10-Hydroxy camptothecin","10Hydroxy camptothecin",UNII-9Z01632KRV,UNII9Z01632KRV,NSC107124,Irin,T1
521,T2764,T4952,"Hydroxy Camptothecine",10-Hydroxycampothecin}

> <pdid>
PD001274

> <targets>
{Topo I,Apoptosis,Topoisomerase}

> <classes>
{DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{97226}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 30  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 15  1  0
 13 25  1  0
 25  9  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16146

> <plate>
PLATE 002

> <well>
A4

> <supplier_cmpd_name>
(S)-(+)-Camptothecin

> <ctcr_id>
3289

> <supplier_cmpd_id>
T1123

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O

> <pd_targets>
{TOP1,ALDH1A1,ALOX15,HPGD,GLA,TP53,RXFP1,LMNA,HSD17B10,KDM4E,BLM,IMPA1,RORC,HIF1A,GMNN,TOP3A,NFKB1,HBB,CYP2C19,LEF,CYP1A2,TOP1B,TSHR,THPO,CYP3A4,HNRNPA1,PMP22,GAA,HTT,CHEK1,MTOR,ABCC4,SSTR1,SSTR2,SSTR
3,SSTR4,SSTR5,HTR2B}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator","Unclassified protein","Other cytosolic protein","Secreted protein",Transporter,Isomerase,Oxidoreducta
se,Hydrolase,"Family A G protein-coupled receptor",Eraser,"Nuclear receptor","Cytochrome P450",Protease,Kinase,"Primary active transporter","Peptide receptor (family A GPCR)","Lysine demethylase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Cysteine protease","Protein Kinase","ATP-binding cassette","Smal
l molecule receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Metallo pro
tease MAE clan","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 family 3A","Cysteine protease CA clan","CAMK protein kinase group","Atypical protein kinase group","ABCC subfamily"
,"Short peptide receptor (family A GPCR)","Monoamine receptor","Relaxin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Metallo protease M34 family","Cytochro
me P450 1A1","Cytochrome P450 3A4","Cysteine protease C1A family","CAMK protein kinase CAMK1 family","Atypical protein kinase PIKK family","Somatostatin receptor","Serotonin receptor","CAMK protein ki
nase CHK1 subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"DNA topoisomerases","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Inositol phosphate turnover","Nuclear hormone receptors","Cytoch
rome P450","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family",Lipoxygenases,"Prostaglandin synthases","Relaxin family peptide receptors","1.14.11.- Histone demethy
lases","Inositol monophosphatase","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","CYP3 family","CAMK: Calcium/calmodulin-dep
endent protein kinases",Atypical,"ABCC subfamily","5-Hydroxytryptamine receptors","CAMK-like (CAMKL) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","CHK1 subfamily","FRAP subf
amily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli","Immune System",Hemostasis,"Signal Transduction","Deve
lopmental Biology","Post-translational protein modification","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Infectious disease",Mitotic,"Metabolism of amino acids and derivat
ives","DNA Double-Strand Break Repair","Inositol phosphate metabolism","RNA Polymerase II Transcription","Cellular responses to stress","Cytokine Signaling in Immune system","Innate Immune System","Pl
atelet activation","signaling and aggregation","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of metabolism","Signaling by GPCR",SUMOylation,"Phase I - Functionalizati
on of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Leishmania infection","M Phase","Branched-chain amino acid catabol
ism","Homology Directed Repair","Synthesis of IP2",IP,"and Ins in the cytosol","Generic Transcription Pathway","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Signaling by Inter
leukins","Neutrophil degranulation","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Signaling by FGFR","EGR2 and SOX10-mediated initiation of Schwann cell myelination
","Diseases of carbohydrate metabolism","Response to elevated platelet cytosolic Ca2+","GPCR ligand binding","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of DPA-derive
d SPMs","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","HDR thr
ough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition"
,"Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Signaling by FGFR2","Glycogen storage diseases","Transcriptional Regulation by
 MECP2","Transcriptional Regulation by TP53","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","SUMOylation of DNA replication proteins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","p53-Dependent G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Reg
ulates Immune Response and Cell Migration","Activation of the pre-replicative complex","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","FGFR2 alternative splicing","Glycogen storage d
isease type II (GAA)","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Amine ligand-binding receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilizat
ion of p53","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Serotonin receptors","Autodegradat
ion of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{camptothecin,Camptothecine,(S)-(+)-Camptothecin,(S)(+)Camptothecin,7689-03-4,7689034,Campathecin,(+)-Camptothecine,(+)Camptothecine,d-Camptothecin,dCamptothecin,(+)-Camptothecin,(+)Camptothecin,20(S)
-Camptothecine,20(S)Camptothecine,"21,22-Secocamptothecin-21-oic acid lactone","21,22Secocamptothecin21oic acid lactone",NSC94600,"Camptothecine (8CI)","Camptothecine (S,+)",CHEMB,T1123,1502232,Prestw
-200,"NSC 94600
NSC 94600",CAMPTOTHECIN,"NSC 100880"}

> <pdid>
PD001348

> <targets>
{ADC Cytotoxin,Antibiotic,Apoptosis,Fungal,Influenza Virus,MicroRNA,Topoisomerase}

> <classes>
{antineoplastic,Antibody-drug Conjugate/ADC Related,Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24360}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 36  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8787    3.7539    0.0000 N   0  0
    3.8682    5.2539    0.0000 C   0  0
    2.5640    5.9949    0.0000 C   0  0
    1.2702    5.2360    0.0000 N   0  0
    1.2806    3.7360    0.0000 C   0  0
    2.5847    2.9950    0.0000 C   0  0
   -0.0363    5.9747    0.0000 C   0  0
   -0.0493    7.4746    0.0000 O   0  0
   -1.3297    5.2135    0.0000 C   0  0
   -2.7509    5.2443    0.0000 C   0  0
   -1.9874    3.9532    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16147

> <plate>
PLATE 002

> <well>
A5

> <supplier_cmpd_name>
Olaparib

> <ctcr_id>
6030

> <supplier_cmpd_id>
T3015

> <smiles>
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5

> <pd_targets>
{PARP10,TNKS2,PARP16,PARP1,PARP3,PARP2,TNKS,PARP12,PARP15,PARP4,PARP6}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","SARS-CoV Infections","PIP3 activates AKT signaling","Influenza I
nfection","Resolution of Abasic Sites (AP sites)","SARS-CoV-1 Infection","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Translation of structural proteins","Regulation of PTEN stability and activity","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{Olaparib,763113-22-0,763113220,AZD2281,Lynparza,KU-0059436,KU0059436,"AZD 2281",AZD-2281,"Olaparib (AZD2281, Ku-0059436)","Olaparib (AZD2281, Ku0059436)",UNII-WOH1JD9AR8,UNIIWOH1JD9AR8,KU-59436,KU594
36,AZD2281(olaparib),MFCD13185161,WOH1JD9AR8,"Olaparib (AZD-2281)","Olaparib (AZD2281)",C24H23FN4O3,CHEBI:83766,AZ2281,937799-91-2,937799912,O,T3015,753686,S1060,olaparib}

> <pdid>
PD003576

> <targets>
{PARP,Autophagy,Mitophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{23725625}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16148

> <plate>
PLATE 002

> <well>
A6

> <supplier_cmpd_name>
Enoxacin Sesquihydrate

> <ctcr_id>
1664

> <supplier_cmpd_id>
T0717

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3

> <pd_targets>
{GYRA,GYRB,LMNA,ATP6V1B2,PARC,TOPB,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,Isomerase,"Primary active transporter","F-type and V-type ATPases","V-type ATPase"}

> <pathway_chembl>
{Transporters,Enzymes,"F-type and V-type ATPases","DNA topoisomerases","V-type ATPase"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by Receptor Tyrosine Kinases","M Phase","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","
Insulin receptor recycling","G0 and Early G1","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{74011-58-8,74011588,Penetrex,Enoxacine,Comprecin,AT-2266,AT2266,Bactidan,Enoxacino,Enoxacinum,Flumark,Enoxor,Almitil,CI-919,CI919,enofloxacin,"CI 919","Enoxacin (Penetrex)","PD 107779",PD-107779,PD10
7779,1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,1ethyl6fluoro4oxo7piperazin1yl1,8-naphthyridine-3-car,8naphthyridine3car,T0717L,T0717,1503215,Prestw-1401,Enoxacin,"Enoxacin Sesquihydrate",ENOXACIN}

> <pdid>
PD001045

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{28230148,3229}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16149

> <plate>
PLATE 002

> <well>
A7

> <supplier_cmpd_name>
Bergapten

> <ctcr_id>
5434

> <supplier_cmpd_id>
T2143

> <smiles>
COc1c2ccoc2cc3OC(=O)C=Cc13

> <pd_targets>
{CYP2A6,KCNA3,ALDH1A1,CYP2D6,MAOA,KCNA2,HSD17B10,CYP3A4,TSHR,CYP2C9,DYRK1A,PTPN1,LEF,KDM4E,CYP2C19,CYP1A1,CYP1A2,CYP1B1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Epigenetic regulator","Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Phosphatase,Protease,Eraser,"
Cytochrome P450 family 2","Potassium channels","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Protein Kinase","Protein Phosphatase","Metallo protease","Lysine demethylase","Cytochrome 
P450 family 1","Cytochrome P450 family 2A","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Tyrosine protein phosphatase","Metallo protease MAE clan","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 2A6","Cytochrome P450 2D6",
"Cytochrome P450 3A4","Cytochrome P450 2C9","CMGC protein kinase DYRK family","Metallo protease M34 family","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 1B1","CMGC protein kinase Dyrk
1 subfamily","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","Catecholamine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)",Phosphatases,"Chromatin modifying enzymes
","CYP2 family: drug metabolising subset","Potassium channels","CYP3 family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein tyrosine phosphatases non-recepto
r type (PTPN)","1.14.11.- Histone demethylases","CYP1 family","Voltage-gated potassium channels","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Gene expression (Transcription)","Biological oxidations","Potassium Channels","Metabolism of amino acids and derivatives","Metabolism of lipids","In
fectious disease",Mitotic,"RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Voltage gated Potassium channels","Branched-chain amino acid catabolism","Biosynthesis of specia
lized proresolving mediators (SPMs)","Leishmania infection","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged 
by substrate type","Ethanol oxidation","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G0 and Early G1","Transcriptional Regulation by MECP2","U
ptake and function of anthrax toxins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania
 parasite infection","MECP2 regulates neuronal receptors and channels","Endogenous sterols","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines product
ion","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA re
ceptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AKOS000276715,DB12216,Bergapten,5-Methoxypsoralen,5Methoxypsoralen,484-20-8,484208,bergaptene,Heraclin,Majudin,"4-Methoxy-7H-furo(3,2-g)chromen-7-one","4Methoxy7Hfuro(3,2g)chromen7one",BERGAPTAN,Psor
aderm,5-Mop,5Mop,"5-Methoxy psoralen","5Methoxy psoralen",O-Methylbergaptol,OMethylbergaptol,"5-Methoxy-6,7-furanocoumarin","5Methoxy6,7furanocoumarin",5-Methoxyfuranocoumari,5Methoxyfuranocoumari,T21
43,300546,BERGAPTEN}

> <pdid>
PD002008

> <targets>
{Autophagy,Cytochrome P450}

> <classes>
{antiinflammatory,antipsoriatic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2355}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 15 14  0  0  0  0            999 V2000
    6.3572   -1.8683    0.0000 O   0  0
   -1.3359   -5.2323    0.0000 Cl  0  0
   -0.0372   -4.4818    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
    1.2626   -2.2300    0.0000 N   0  0
    2.5609   -2.9829    0.0000 C   0  0
    2.5589   -4.4838    0.0000 C   0  0
    3.8565   -5.2363    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 P   0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16150

> <plate>
PLATE 002

> <well>
A8

> <supplier_cmpd_name>
Cyclophosphamide monohydrate

> <ctcr_id>
2600

> <supplier_cmpd_id>
T0707

> <smiles>
O.ClCCN(CCCl)[P]1(=O)NCCCO1

> <pd_targets>
{NPSR1,ALOX15,KDM4E}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreductase,Eraser,"Peptide receptor (family A GPCR)","Lysine demethylase","Short peptide receptor (family A
 GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Neuropeptide S receptor",Lipoxygenases,"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Biosynthes
is of DPA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DP
An-3-derived protectins and resolvins"}

> <broad_targets>
{CYP2A6,CYP2B6,CYP2C18,CYP2C19,CYP2C8,CYP2C9,CYP2D6,CYP3A4,CYP3A5,CYP3A7}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{EN300-52512,EN30052512,"EN300 52512",C06933,"Cyclophosphamide monohydrate",6055-19-2,6055192,"6055 19 2","Cyclophosphamide hydrate",Cytoxan,"2-(Bis(2-chloroethyl)amino)-1,3,2-oxazaphosphinane 2-oxide
 hydrate","2(Bis(2chloroethyl)amino)1,3,2oxazaphosphinane 2oxide hydrate","2 (Bis(2 chloroethyl)amino) 1,3,2 oxazaphosphinane 2 oxide hydrate","Cyclophosphamide (hydrate)",MFCD00149395,"6055-19-2 (hyd
rate)","6055192 (hydrate)","6055 19 2 (hydrate)",C0768,SAM002548983,1500213,cyclophosphamide,CPD000718805,"CYCLOPHOSPHAMIDE HYDRATE"}

> <pdid>
PD002782

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent"}

> <pubchem_cids>
{22420}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.0599   -6.1102    0.0000 O   0  0
   -4.1251   -5.4933    0.0000 C   0  0
   -4.5929   -6.9185    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 18  6  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16151

> <plate>
PLATE 002

> <well>
A9

> <supplier_cmpd_name>
Ganciclovir

> <ctcr_id>
11048

> <supplier_cmpd_id>
T0688

> <smiles>
Nc1nc(=O)c2c([nH]1)n(COC(CO)CO)cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{ganciclovir,82410-32-0,82410320,Cytovene,Gancyclovir,Vitrasert,Zirgan,RS-21592,RS21592,Ganciclovirum,Cymevene,"2-Amino-9-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-1H-purin-6(9H)-one","2Amino9(((1,3dihy
droxypropan2yl)oxy)methyl)1Hpurin6(9H)one",BW-759U,BW759U,Virgan,"BW 759U",2'-NDG,2'NDG,"9-((1,3-Dihydroxy-2-propoxy)methyl)guanine","9((1,3Dihydroxy2propoxy)methyl)guanine",UN,T0688,Ganciclovir}

> <pdid>

> <targets>
{FHV-1}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{135398740}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 59 63  0  0  1  0            999 V2000
   -7.4552   -3.5838    0.0000 C   0  0
   -6.0104   -3.9870    0.0000 O   0  0
   -4.9400   -2.9400    0.0000 C   0  0  1  0  0  0
   -3.3500   -3.2400    0.0000 C   0  0
   -3.1000   -4.8300    0.0000 C   0  0
   -1.5200   -5.1200    0.0000 O   0  0
   -0.7000   -3.7400    0.0000 C   0  0  1  0  0  0
   -2.1973   -3.6507    0.0000 C   0  0
   -1.3600   -2.2500    0.0000 O   0  0
   -0.1600   -1.1700    0.0000 C   0  0
   -0.1600    0.4200    0.0000 C   0  0
   -1.0286    0.9155    0.0000 C   0  0
    1.2100    1.2300    0.0000 C   0  0
    1.2029    2.7300    0.0000 O   0  0
    2.6100    0.4200    0.0000 C   0  0
    4.0000    1.2300    0.0000 C   0  0
    3.9954    2.7300    0.0000 O   0  0
    5.4100    0.4200    0.0000 C   0  0
    6.8200    1.2300    0.0000 N   0  0
    6.4200    3.1700    0.0000 C   0  0
    7.6031    4.0921    0.0000 O   0  0
    5.2400    3.7400    0.0000 C   0  0
    3.6200    3.7900    0.0000 C   0  0
    2.3600    2.7300    0.0000 C   0  0
    1.1200    3.8200    0.0000 C   0  0
   -0.2200    3.0400    0.0000 C   0  0  2  0  0  0
   -0.3675    1.5473    0.0000 C   0  0
   -1.4300    4.1100    0.0000 C   0  0  2  0  0  0
   -1.2537    5.5996    0.0000 O   0  0
   -2.8600    3.3500    0.0000 C   0  0  1  0  0  0
   -4.2023    4.0195    0.0000 C   0  0
   -2.6100    1.7700    0.0000 C   0  0  1  0  0  0
   -1.7116    1.3309    0.0000 O   0  0
   -4.0400    0.9800    0.0000 C   0  0  1  0  0  0
   -5.3935    1.6266    0.0000 C   0  0
   -3.7700   -0.5500    0.0000 C   0  0  2  0  0  0
   -2.4087   -1.1738    0.0000 O   0  0
   -2.2675   -2.6680    0.0000 C   0  0
   -3.0828   -3.2470    0.0000 C   0  0
   -1.3585   -3.0848    0.0000 O   0  0
   -5.2000   -1.3500    0.0000 C   0  0  2  0  0  0
   -6.5511   -0.6985    0.0000 C   0  0
    5.5972    5.1969    0.0000 C   0  0
    5.4100   -1.1700    0.0000 C   0  0
    6.7110   -1.9161    0.0000 C   0  0
    6.7165   -3.4169    0.0000 N   0  0
    8.0185   -4.1634    0.0000 N   0  0
    8.0262   -5.6634    0.0000 C   0  0
    9.3291   -6.4068    0.0000 C   0  0
   10.6243   -5.6502    0.0000 N   0  0
   11.9271   -6.3936    0.0000 C   0  0
   10.6167   -4.1502    0.0000 C   0  0
    9.3138   -3.4068    0.0000 C   0  0
    4.0000   -1.9800    0.0000 C   0  0
    3.9954   -3.4800    0.0000 O   0  0
    2.6100   -1.1700    0.0000 C   0  0
    1.2100   -1.9800    0.0000 C   0  0
    0.8800   -3.5500    0.0000 C   0  0
    1.8933   -4.6560    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41  3  1  0
 41 42  1  1
 22 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 47  1  0
 44 54  2  0
 54 55  1  0
 54 56  1  0
 56 15  1  0
 56 57  2  0
 57 10  1  0
 57 58  1  0
 58  7  1  0
 58 59  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16152

> <plate>
PLATE 002

> <well>
A10

> <supplier_cmpd_name>
Rifampicin

> <ctcr_id>
7008

> <supplier_cmpd_id>
T0681

> <smiles>
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O

> <pd_targets>
{NR1I2,SLCO1B3,INHA,ALB,ALOX15,ABCB11,SLCO1B1,SLCO1A2,GSTO1,CASP1,SLCO2B1,SLCO1A4,SLCO1A1,ABCC3,CYP51A1,ABCC2,ABCC4,CYP2B6,RPOA,RPOB,RPOC,RPOZ,GAA,KMT2A,MEN1,MAPK1,MAPT,ALDH1A1,HPGD,PYK,FFP,KDM4E,ALD,
TSHR,USP2,UCHL1,UCHL3,UCHL5,USP15}

> <pathway_gtopdb>
{"Transcription factor",Transporter,Enzyme,"Secreted protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor","Electrochemical transporter",Oxidoreductase,"Primary active transport
er",Protease,"Cytochrome P450",Transferase,Hydrolase,Reader,Kinase,Eraser,"Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","ATP-binding cassette","Cysteine protease","Cytoch
rome P450 family 51","Cytochrome P450 family 2",Bromodomain,"Protein Kinase","Lysine demethylase","Nuclear hormone receptor subfamily 1 group I","SLC21/SLCO family of organic anion transporting polype
ptides","ABCB subfamily","Cysteine protease CD clan","ABCC subfamily","Cytochrome P450 family 51A","Cytochrome P450 family 2B","Cysteine protease CA clan","CMGC protein kinase group","Jumonji domain-c
ontaining","Nuclear hormone receptor subfamily 1 group I member 2","Cysteine protease C14 family","Cytochrome P450 51A1","Cytochrome P450 2B6","Cysteine protease C1A family","CMGC protein kinase MAPK 
family","CMGC protein kinase ERK1","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor","Cysteine protease C19 family","Cysteine proteas
e C12 family"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-binding cassette transporter family","2.5.1.18 Glutathione transferases","Pe
ptidases and proteinases","Cytochrome P450","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1I. Vitamin D receptor-like receptors","SLCO family of organic anion transporti
ng polypeptides",Lipoxygenases,"ABCB subfamily","CD: Cysteine (C) Peptidases","ABCC subfamily",CYP39,"CYP46 and CYP51 families","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3
,"CLK families","Prostaglandin synthases","1.14.11.- Histone demethylases","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","G protein-coupled receptors","Glycoprotein 
hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease","C12: Ubiquitin C-terminal hydrolase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Immune System","Gene expression (Transcription)","Transport of small molecules",Disease,Hemostasis,"Neuronal System","Post-translational protein modification","Me
tabolism of lipids","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Biological oxidations","Disorders of transmembrane transporters","Pl
atelet activation","signaling and aggregation","Diseases of metabolism","Innate Immune System","Transmission across Chemical Synapses",SUMOylation,"Metabolism of steroids","Biosynthesis of specialized
 proresolving mediators (SPMs)","Signaling by Interleukins","Generic Transcription Pathway","Transport of vitamins",nucleosides,"and related molecules","Phase I - Functionalization of compounds","ABC 
transporter disorders","Response to elevated platelet cytosolic Ca2+","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmissi
on","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Transpor
t of organic anions","Cytochrome P450 - arranged by substrate type","Defective ABCC2 causes DJS","Platelet degranulation","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade","Activation 
of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","SUMOylation of intracellular receptors","Recycling of bile acids and salts","Biosynthesis of DPAn-3 S
PMs","Synthesis of bile acids and bile salts","Interleukin-12 signaling","TP53 Regulates Transcription of Cell Death Genes","Endogenous sterols",Xenobiotics,"Glycogen storage disease type II (GAA)","M
yD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acid
s and bile salts via 7alpha-hydroxycholesterol","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Caspase Activators and Caspases","
CYP2E1 reactions","MAP kinase activation","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Signal Transductio
n","Infectious disease","Signaling by TGFB family members","Leishmania infection",Deubiquitination,"Signaling by TGF-beta Receptor Complex","Leishmania parasite growth and survival","UCH proteinases",
"TGF-beta receptor signaling activates SMADs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Downregulation of TGF-beta receptor signaling","ADORA2
B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{NR1I2,SLCO1A2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{Rifampicin,rifampin,MLS001148237,MLS002548867,CHEMBL4565586,HMS2230H07,HMS3259C11,ZINC169722578,NC00480,SMR000653525,SMR001906767,SAM002264646,CPD001906767}

> <pdid>
PD002886

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135900090}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  1  0            999 V2000
    3.1202   -2.0921    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.6408    0.8580    0.0000 C   0  0  2  0  0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.0368    0.6589    0.0000 C   0  0  2  0  0  0
   -6.4199    0.0830    0.0000 C   0  0
   -6.6139   -1.4044    0.0000 O   0  0
   -4.6863    2.1174    0.0000 C   0  0  1  0  0  0
   -5.6602    3.2582    0.0000 O   0  0
   -3.1909    2.2347    0.0000 C   0  0  1  0  0  0
   -2.3989    3.5086    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16153

> <plate>
PLATE 002

> <well>
A11

> <supplier_cmpd_name>
Ribavirin

> <ctcr_id>
5961

> <supplier_cmpd_id>
T0684

> <smiles>
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <pd_targets>
{LMNA,SMN1,CHRM1,THPO,TOP1,ALDH1A1,IMPDH2,IMPDH1,GLA,CYP3A4,TSHR,PMP22,PA,PB1,ADORA1,NS5B,FFP}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor","Unclassified protein",Enzyme,Reader,"Family A G protein-coupled receptor",Isomerase,Oxidoreductase,Hydrolase,"Cytochrome P450",Tran
sferase,"Methyl-lysine/arginine binding protein","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Tudor domain","Monoamine receptor","Cytochrome
 P450 family 3A","Glycohormone receptor","Nucleotide-like receptor (family A GPCR)","Acetylcholine receptor","Cytochrome P450 3A4","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","DNA topoisomerases","1.-.-.- Oxidoreductases","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family","Glycoprotein hormone receptors",
"Adenosine receptors"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA","Signal Transduction",Hemostasis,"Metabolism of proteins",Metabolism,Disease,"Developmental Biology",Mitotic,"Metabolism of non-coding RNA","Signaling by GPCR","Plate
let activation","signaling and aggregation","Post-translational protein modification","Biological oxidations","Infectious disease","Metabolism of lipids","Nervous system development","M Phase","snRNP 
Assembly","GPCR ligand binding","Platelet Aggregation (Plug Formation)",SUMOylation,"Phase I - Functionalization of compounds","SARS-CoV Infections","Sphingolipid metabolism","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","SUMO
 E3 ligases SUMOylate target proteins","Ethanol oxidation","Potential therapeutics for SARS","Glycosphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival"
,"Mitotic Anaphase","Amine ligand-binding receptors","SUMOylation of DNA replication proteins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nucleoti
de-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","A
denosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADK,ENPP1,IMPDH1,IMPDH2,NT5C2}

> <broad_moa>
{antiviral}

> <synonyms>
{M-7546,M7546,ribavirin,36791-04-5,36791045,Tribavirin,Rebetol,Virazole,Copegus,Vilona,Ribavirine,Viramid,Ribamide,Ribamidil,Ribasphere,Ribavirina,Ribavirinum,"Ribavirine (INN-French)","Ribavirine (IN
NFrench)","Ribavirinum (INN-Latin)","Ribavirinum (INNLatin)",ICN-1229,ICN1229,"Ribavirina (INN-Spanish)","Ribavirina (INNSpanish)",1-beta-D-Ribo,1betaDRibo,T0684,1503938,Prestw-993,Ribavirin,RIBAVIRIN
}

> <pdid>
PD000797

> <targets>
{Antibiotic,HCV,RSV}

> <classes>
{antiviral,Anti-infection}

> <pubchem_cids>
{37542}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16154

> <plate>
PLATE 002

> <well>
B2

> <supplier_cmpd_name>
Hydroxyurea

> <ctcr_id>
6915

> <supplier_cmpd_id>
T0676

> <smiles>
NC(=O)NO

> <pd_targets>
{PMP22,BLM,CA2,LMNA,NFKB1,CYP3A4,CA9,CA5A,RRM2,RRM1,RRM2B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Other cytosolic protein",Lyase,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Cytochrome P450","1.17.4.1 Ribonucleoside-diphosphate reductases","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair","Transport of small molecules","Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli","Nervous system development","DNA Double-Strand Br
eak Repair","O2/CO2 exchange in erythrocytes",Mitotic,"Cytokine Signaling in Immune system","Metabolism of lipids","Cellular responses to stress","Reversible hydration of carbon dioxide","Metabolism o
f nucleotides","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Signaling by Interleukins
","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphosphates","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Regulation of gene expression by H
ypoxia-inducible Factor","G1/S Transition","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Interleukin-1 signaling","Biosynthesis of maresins","G1/S-Specific Transcription","Homologou
s DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and 
strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Hydroxycarbamide,127-07-1,127071,"127 07 1",N-Hydroxyurea,NHydroxyurea,"N Hydroxyurea",Hydrea,1-HYDROXYUREA,1HYDROXYUREA,"1 HYDROXYUREA",Oxyurea,"Carbamoyl oxime",Biosupressin,Hydroxycarbamine,"Urea,
 hydroxy-","Urea, hydroxy",Onco-carbide,Oncocarbide,"Onco carbide","Carbamohydroxamic acid","Carbamohydroximic acid","Carbamyl hydroxamate",Hydura,Litalir,T0676,32065,NSC32065,1500344,"NSC 32065
NSC 32065",Hydroxyurea,HYDROXYUREA}

> <pdid>
PD002298

> <targets>
{Apoptosis,Autophagy,DNA/RNA Synthesis,HIV}

> <classes>
{antineoplastic,inhibits ribonucleoside diphosphate reductase,Ribonucleoside diphosphate reductase inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3657}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16155

> <plate>
PLATE 002

> <well>
B3

> <supplier_cmpd_name>
Salicylanilide

> <ctcr_id>
2869

> <supplier_cmpd_id>
T0753

> <smiles>
Oc1ccccc1C(=O)Nc2ccccc2

> <pd_targets>
{HSD17B10,LMNA,HPGD,STX1,KMT2A,MEN1,HTT,TP53,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor",Oxidoreductase,Reader,Eraser,Hydrolase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"
}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Branch
ed-chain amino acid catabolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic Metaphase and Anaphase","Bi
osynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Mitotic Anaphase","Biosynthesis of D-series resolvins","Regulation of MECP2 expression
 and activity","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{87-17-2,87172,2-Hydroxy-N-phenylbenzamide,2HydroxyNphenylbenzamide,N-Phenylsalicylamide,NPhenylsalicylamide,Salinide,"Benzamide, 2-hydroxy-N-phenyl-","Benzamide, 2hydroxyNphenyl",Salinidol,Salicylani
lid,Salifebrin,Ansadol,"Salicylic acid anilide",Salnide,2-Hydroxybenzanilide,2Hydroxybenzanilide,Aseptolan,Hyanilid,Shirlan,o-,o,T0753,S4187,300618,Salicylanilide,SALICYLANILIDE}

> <pdid>
PD001994

> <targets>
{HIV,HIV Integrase}

> <classes>
{fungicide,antipyretic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6872}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16156

> <plate>
PLATE 002

> <well>
B4

> <supplier_cmpd_name>
Orotic acid

> <ctcr_id>
27

> <supplier_cmpd_id>
T0746

> <smiles>
OC(=O)C1=CC(=O)NC(=O)N1

> <pd_targets>
{ALDH1A1,FFP,LMNA,PYRC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHODH}

> <broad_moa>
{}

> <synonyms>
{CARBOXYURACI,"Orotic acid",65-86-1,65861,6-Carboxyuracil,6Carboxyuracil,Orodin,Oropur,Orotonin,Orotonsan,"Vitamin B13",Oroturic,Orotyl,"Whey factor","2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxyl
ic acid","2,6dioxo1,2,3,6tetrahydropyrimidine4carboxylic acid","Uracil-6-carboxylic acid","Uracil6carboxylic acid","6-Uracilcarboxylic acid","6Uracilcarboxylic acid","Animal gala",T5078,T0746,S2336,"O
rotic Acid Monohydrate","Orotic acid (6-Carboxyuracil)"}

> <pdid>
PD001471

> <targets>
{Others,Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Others,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{967}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 N   0  0
   -2.6053    7.5009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16157

> <plate>
PLATE 002

> <well>
B5

> <supplier_cmpd_name>
Ofloxacin

> <ctcr_id>
6437

> <supplier_cmpd_id>
T0902

> <smiles>
CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O

> <pd_targets>
{GYRA,POLB,SKA,KDM4E,RCE1,SLC47A1,PARC,PARE,GYRB,HSD17B10,ALDH1A1,HPGD,ALB,STE24,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,TOP2A,CHRM1
}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Isomerase,Kinase,Eraser,Protease,"Electrochemical transporter","Lysine demethylase","Metallo protease","SLC superfamily of solute carriers","Jumonji domain-c
ontaining","Metallo protease unclassified clan","SLC47 family of multidrug and toxin extrusion transporters","Metallo protease M79 family","Secreted protein","Ion channel",Oxidoreductase,"Ligand-gated
 ion channel","GABA-A receptor","Serine protease","Metallo protease MAE clan","Serine protease PA clan","Metallo protease M48A subfamily","Serine protease S1A subfamily","Membrane receptor","Family A 
G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","1.14.11.- Histone demethylases","M-: Metallo (M) Peptidases","SLC47 family of mul
tidrug and toxin extrusion transporters","M79: Prenyl protease 2","Eicosanoid turnover","DNA topoisomerases","Prostaglandin synthases",Receptors,"G protein-coupled receptors","Acetylcholine receptors 
(muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Transport of small molecules","Base Excision Repair","MAPK family signaling cascades","SLC-mediated transmembrane transport","Resolution of Abasic Sites (AP sites)
","MAPK1/MAPK3 signaling","Transport of bile salts and organic acids","metal ions and amine compounds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RAF/MAP kinase ca
scade","PCNA-Dependent Long Patch Base Excision Repair","RAS processing",Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids",Mitotic,"Bra
nched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Mitotic G1 phase and G1/S transition
","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","G0 and Early G1","Biosynthesis of D-series resolvins","Recycling of bile acids and salts","Transcription 
of E2F targets under negative control by DREAM complex","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine rece
ptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{ofloxacin,82419-36-1,82419361,Floxin,Ofloxacine,Tarivid,Ocuflox,OFLX,Ofloxacino,Ofloxacinum,Exocin,Hoe-280,Hoe280,DL-8280,DL8280,"Floxin otic","HOE 280",Oxaldin,Dextrofloxacin,DL-ofloxacin,DLofloxaci
n,CHEBI:7731,Oflocet,Visiren,CHEMBL4,MFCD00226105,MLS000028749,Ofloxacina,Ofl,SAM002264629,1502044,Prestw-237,CPD000058192,OFLOXACIN,Ofloxacin}

> <pdid>
PD001207

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{4583,3288597}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6020   -5.9998    0.0000 C   0  0
    2.6023   -7.5007    0.0000 C   0  0
    3.9009   -8.2513    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16158

> <plate>
PLATE 002

> <well>
B6

> <supplier_cmpd_name>
Magnolol

> <ctcr_id>
3772

> <supplier_cmpd_id>
T3000

> <smiles>
Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O

> <pd_targets>
{MAPT,FTL,KDM4E,TIM10,RORC,KMT2A,MEN1,GAA,ALDH1A1,TGR,HPGD,NPSR1,CNR2,CNR1,GABRA1,GABRB2}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Eraser,"Nuclear receptor",Reader,Hydrolase,Oxidoreductase,"Fami
ly A G protein-coupled receptor","Ligand-gated ion channel","Lysine demethylase","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family 
A GPCR)","GABA-A receptor","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Nuclear hor
mone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","1.14.11.- Histone demethylases","1F. Retinoic a
cid-related orphans","Prostaglandin synthases","Neuropeptide S receptor","Cannabinoid receptors"}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Membrane Trafficking","RNA Polymeras
e II Transcription","Diseases of metabolism","Biological oxidations","Metabolism of lipids","Infectious disease","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","
trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediator
s (SPMs)","Leishmania infection","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Glycog
en storage diseases","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G alpha (i) signalling events","Post NMDA receptor activation events","RUNX3 Regu
lates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Activation
 of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GABRA1,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{Magnolol,528-43-8,528438,"5,5'-Diallyl-(1,1'-biphenyl)-2,2'-diol","5,5'Diallyl(1,1'biphenyl)2,2'diol","5,5'-Diallyl-2,2'-biphenyldiol","5,5'Diallyl2,2'biphenyldiol","2,2'-Bichavicol","2,2'Bichavicol"
,"5,5'-Diallyl-2,2'-dihydroxybiphenyl","5,5'Diallyl2,2'dihydroxybiphenyl","NSC 293099",Dehydrodichavicol,UNII-001E35HGVF,UNII001E35HGVF,4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol,4allyl2(5allyl2hydrox
yphenyl)phenol,MFCD0001,T3000,S2321}

> <pdid>
PD010789

> <targets>
{Others,Autophagy,Bacterial,PPAR,RAR/RXR}

> <classes>
{Others,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72300}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  8 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16159

> <plate>
PLATE 002

> <well>
B7

> <supplier_cmpd_name>
Fisetin

> <ctcr_id>
3121

> <supplier_cmpd_id>
T2879

> <smiles>
Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{HSD17B10,APEX1,CASP7,MAPT,MAPK1,CYP3A4,ARG1,PIM1,MAPK10,GLO1,ACHE,POL,CDK5,CDK5R1,CDK6,FABI,ALOX15,KMT2A,MEN1,HBB,CREBBP,CSNK2A1,CSNK2A2,CSNK2B,FABG,ALOX12,AMY1A,FFP,HPGD,CASP1,GSK3B,HSD17B3,DXR,LCK,
BCHE,GSK3A,IMPA1,CYP2C9,AURKB,DPP3,SYK,FABZ,LMNA,XDH,CCNB1,CCNB2,CCNB3,CDK1,CDK2,ALD,CSNK2A3,TOP2A,RECQL,KDM4E,ALDH1A1,MAPK14}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Secreted protein","Other nuclear protein",Oxidoreductase,Protease,Kinase,"Cytochrome P450",Hydrolase,Lyase,Reader,Writer,Transferase,Isomerase
,Eraser,"Cysteine protease","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Histone acetyltransferase","Cytochrome P450 family 2","Metallo protease","Lysine demethylase","Cysteine protease CD
 clan","CMGC protein kinase group","Cytochrome P450 family 3A","CAMK protein kinase group","p300/CBP family","Other protein kinase group","TK protein kinase group","Cysteine protease CA clan","Cytochr
ome P450 family 2C","Metallo protease MAE clan","Jumonji domain-containing","Cysteine protease C14 family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMG
C protein kinase CDK family","Other protein kinase CK2 family","CMGC protein kinase GSK family","Tyrosine protein kinase Src family","Cysteine protease C1A family","Cytochrome P450 2C9","Other protein
 kinase AUR family","Metallo protease M49 family","Tyrosine protein kinase Syk family","CMGC protein kinase ERK1","CMGC protein kinase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein
 kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Peptidases and proteinases","Kinases (EC 2.7.x.x)","Cytochrome P450","L-Arginine turnover","Acetylcholine turnover","Eicosanoid turnover","Bromodomain-conta
ining proteins","Catalytic receptors","Inositol phosphate turnover","1.-.-.- Oxidoreductases","DNA topoisomerases","Chromatin modifying enzymes","CD: Cysteine (C) Peptidases","CMGC: Containing CDK",MA
PK,GSK3,"CLK families","CYP3 family",Arginase,"CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"Non-enzymatic BRD containing proteins","Prostaglandin synthases","Receptor kinases","I
nositol monophosphatase","CYP2 family: drug metabolising subset","MA: Metallo (M) Peptidases","1.14.11.- Histone demethylases","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","PIM fam
ily","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","Other protein kinases","M49: Dipeptidyl-peptidase III","ERK subfamily","JNK subfamily","CDK4 
subfamily","GSK subfamily","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","CDK1 subfamily","Casein kinase 2 (CK2) family","p38 subfamily","Src family","Syk family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Programmed Cell Death","Neuronal System","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Base Excision Rep
air",Apoptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid
 (TCA) cycle and respiratory electron transport",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Inositol phosphate metabolism","Biological oxidations","Metabolism of nucleotides","Bra
nched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Casca
des","Biosynthesis of specialized proresolving mediators (SPMs)","Neutrophil degranulation","FLT3 signaling in disease","Pyruvate metabolism and Citric Acid (TCA) cycle","Phospholipid metabolism","Mit
otic G1 phase and G1/S transition","Generic Transcription Pathway","SARS-CoV Infections","Fatty acid metabolism","HIV Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionaliza
tion of compounds","M Phase","Leishmania infection","Nucleobase catabolism","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Apoptotic factor-mediated response","Activat
ion of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Signaling by FLT3 ITD and TKD mutants","Pyruvate metabolism","Glycerophospholip
id biosynthesis","G1 Phase","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Fatty acyl-CoA biosynthesis","Host Interactions of HIV factors","Cytochrome 
P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Purine catabolism","G0 and Early G1","Ethanol oxidation","PCNA-Dependent Long Patch Base 
Excision Repair","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","STAT5 activation downstream 
of FLT3 ITD mutants","Synthesis of PC","Cyclin D associated events in G1","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of D-series resolvins","SARS-Co
V-1 Genome Replication and Transcription","Synthesis of very long-chain fatty acyl-CoAs","The role of Nef in HIV-1 replication and disease pathogenesis",Xenobiotics,"Mitotic Anaphase","Anti-inflammato
ry response favouring Leishmania parasite infection","Regulation of TP53 Activity","Transcription of E2F targets under negative control by DREAM complex","Activation of caspases through apoptosome-med
iated cleavage","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","TP53 Regulates Transcri
ption of Genes Involved in Cytochrome C Release","Biosynthesis of DPAn-3-derived maresins","TP53 Regulates Transcription of Caspase Activators and Caspases","Replication of the SARS-CoV-1 genome","Nef
-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","CYP2E1 reactions","Separation of Sister Chromatids","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE
) Reassembly","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regula
tion","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{CDK6,FASN}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{528-48-3,528483,5-Desoxyquercetin,5Desoxyquercetin,"2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)3,7dihydroxy4Hchromen4one","3,3',4',7-Tetrahydroxyflavone","3,3',4',7
Tetrahydroxyflavone",Cotinin,Fustel,Viset,Fisetholz,Superfustel,Fietin,Fustet,"Junger fustik","3,7,3',4'-Tetrahydroxyflavone","3,7,3',4'Tetrahydroxyflavone","Ventin sumach",T2879,NSC407010,"NSC 407010
",Fisetin}

> <pdid>
PD001338

> <targets>
{PPAR,Sirtuin,TNF Receptor}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5281614}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 22  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16160

> <plate>
PLATE 002

> <well>
B8

> <supplier_cmpd_name>
Naringenin

> <ctcr_id>
1249

> <supplier_cmpd_id>
T2838

> <smiles>
Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CBR1,CYP19A1,CYP2C19,LEF,CA4,CA7,FTL,CALM1,SHBG,CYP3A4,CYP2C9,AKR1B1,POL,CA12,DPP4,GLO1,ESR1,CYP1A2,ABCB1A,ESR2,HSD17B2,HSD17B10,GSK3B,CYP1B1,CYP1A1,PSMB5,HSD17B1,ABCC1,AKR1C1,RORC,ALOX12,KMT2A,MEN1,
TRPM3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Secreted protein","Transcription factor",Transporter,"Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome P450",Protease,Lyase,Hydrolase,"Nuclear receptor","
Primary active transporter",Kinase,Reader,"Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Serine protease","Nuclear ho
rmone receptor subfamily 3","Cytochrome P450 family 1","ATP-binding cassette","Protein Kinase","Threonine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Voltage-gated calcium channel","
Cytochrome P450 family 19A","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group A","Cytochrome P45
0 family 1A","ABCB subfamily","CMGC protein kinase group","Cytochrome P450 family 1B","Threonine protease PBT clan","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 19A
1","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Serine protease S9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome 
P450 1A1","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase GSK family","Cytochrome P450 1B1","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group 
F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Carbonic anhydrases","1.-.-.- Oxidoreductases","Peptidases and proteinases","Nuclear hormone receptors","ATP-bin
ding cassette transporter family","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Prostaglandin synthases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset","CY
P3 family","SC: Serine (S) Peptidases","Steroid hormone receptors","CYP1 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PB: Threonine (T) Peptidases","ABCC subfamily","1F. R
etinoic acid-related orphans",Lipoxygenases,"Transient Receptor Potential channels","Voltage-gated calcium channels","S9: Prolyl oligopeptidase","3A. Estrogen receptors","Glycogen synthase kinase (GSK
) family","T1: Proteasome","GSK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Vesicle-mediated transport","Neuronal System","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Develop
mental Biology","Metabolism of lipids","Biological oxidations","Infectious disease","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Membrane Trafficking","Transmission acro
ss Chemical Synapses","Peptide hormone metabolism","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Me
tabolism of amino acids and derivatives",Mitotic,"Signaling by GPCR","Ion channel transport","Nervous system development","Fatty acid metabolism","Phase I - Functionalization of compounds","Uptake and
 actions of bacterial toxins","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Biosynth
esis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Incretin synthesis",secretion,"and inactivation","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription P
athway","PIP3 activates AKT signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Regulation of mitotic cell cycle","GPCR downstream signalling","Stimuli-sensing channels","Axon gui
dance","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and post
synaptic events","Biosynthesis of DHA-derived SPMs","Metabolism of steroid hormones",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Pyruvate metabolism","Transcriptional regulation b
y RUNX1","Negative regulation of the PI3K/AKT network","SARS-CoV-1 Infection","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Bile acid and bile salt metabolism","
Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","TRP channels","NCAM signaling for neurite out-growth","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Endogenous ster
ols",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Estrogen biosynthesis","SARS-CoV-1 Genome Replication and Transcription","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","
Synthesis of Leukotrienes (LT) and Eoxins (EX)","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","NCAM1 interactions","CYP2E1
 reactions","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","R
eplication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 24-hydr
oxycholesterol","Biosynthesis of DPAn-3-derived maresins","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cel
l cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CYP19A1,CYP1B1,ESR2,GLO1,HSD17B1}

> <broad_moa>
{"aromatase inhibitor","TRPV antagonist"}

> <synonyms>
{naringenin,480-41-1,480411,"(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one","(S)5,7Dihydroxy2(4hydroxyphenyl)chroman4one",(S)-Naringenin,(S)Naringenin,pelargidanon,Salipurol,naringetol,(2S)-Narin
genin,(2S)Naringenin,salipurpol,Asahina,Naringenine,UNII-HN5425SBF2,UNIIHN5425SBF2,"CCRIS 5839",YSO1,(-)-(2S)-Naringenin,()(2S)Naringenin,CHEMBL9352,(S)-2,(S)2,3-D,3D,T2838,1500746,Naringenin,NARINGEN
IN}

> <pdid>
PD001602

> <targets>
{Endogenous Metabolite,Influenza Virus,PPAR,Reactive Oxygen Species}

> <classes>
{gibberellin antagonist,antiulcer,Anti-infection,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{439246}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 37  0  0  1  0            999 V2000
   -0.1756   -5.5034    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -2.1277   -3.7893    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  2  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
   -0.8484   -0.3641    0.0000 O   0  0
    0.1118    1.0772    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 16  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 10  1  0
 28 15  1  0
 28 29  1  6
 12 30  1  0
 30  4  1  0
 30  7  1  0
  7 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16161

> <plate>
PLATE 002

> <well>
B9

> <supplier_cmpd_name>
Betulinic acid

> <ctcr_id>
8358

> <supplier_cmpd_id>
T2830

> <smiles>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12)C(=O)O

> <pd_targets>
{RORC,SAE1,UBA2,POLB,PYGM,ALB,AKR1B1,BOTA,GLI1,DPP4,GPBAR1,AKR1B10}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Unclassified protein","Membrane receptor","Nuclear receptor",Aminoacyltransferase,Transferase,Oxidoreductase,Protease,"Family A G protein-coupled rec
eptor","Nuclear hormone receptor subfamily 1","Metallo protease","Serine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan",
"Serine protease SC clan","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M27 family","Serine protease S9B subfamily","Steroid-li
ke ligand receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","G protein-coupled receptors","1F. Retinoic acid-related orphans","SC: Serine (S) Peptidases","Bil
e acid receptor","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,Disease,"Signal Transduction","Metabolism of proteins","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of carbohydrates"
,"Metabolism of lipids","Infectious disease","Signaling by Hedgehog","Post-translational protein modification","Peptide hormone metabolism","Metabolism of vitamins and cofactors","Generic Transcriptio
n Pathway","Resolution of Abasic Sites (AP sites)","Glycogen metabolism","Metabolism of steroids","Uptake and actions of bacterial toxins","Hedgehog 'off' state",SUMOylation,"Incretin synthesis",secre
tion,"and inactivation","Leishmania infection","Metabolism of fat-soluble vitamins","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway"
,"Glycogen breakdown (glycogenolysis)","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Neurotoxicity of clostridium toxins","Degradation of GLI1 by the proteasome","Processing a
nd activation of SUMO",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Leishmania parasite growth and survival","Retinoid metabolism and transport","RUNX3 Regulates Immune Response an
d Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Recycling of bile acids and salts","Pregnenolone biosynthesis","Toxicity of botulinum toxin type A (botA)","SUMO is conjugated to E1
 (UBA2:SAE1)","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GPBAR1}

> <broad_moa>
{"apoptosis stimulant","NFkB pathway inhibitor"}

> <synonyms>
{MLS001097660,SCHEMBL4441993,"med.21724, Compound 143",BDBM429471,HMS2269L11,SMR000578092,B2836,"Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3b,5x,9x,13x,18x)-","Lup20(29)en28oic acid, 3hydroxy, (3b,5x,9x
,13x,18x)",3906,"Betulinic acid"}

> <pdid>
PD000747

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3010927}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16162

> <plate>
PLATE 002

> <well>
B10

> <supplier_cmpd_name>
Emodin

> <ctcr_id>
1255

> <supplier_cmpd_id>
T2869

> <smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1

> <pd_targets>
{TSHR,MAPT,CYP2C19,ALDH1A1,APEX1,POLB,CSNK2A1,CSNK2B,PIM1,ESR1,ESR2,EPHX2,AKR1B1,CYP1A2,CSNK2A2,PSMB1,MAPK1,LMNA,LEF,THPO,HIF1A,CYP2D6,CYP3A4,GMNN,CTSL,AGRA,ELANE,PSMB2,PTP4A3,ACK2,LCK,CYP1A1,KMT2A,ME
N1,RORC,ALOX15,NPC1,BLM,HSD17B10,PSMB5,FTL,CYP2C9,AHR}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Epigenetic regulator",Transporter,"Family A G protein-coupled receptor","Cy
tochrome P450",Oxidoreductase,Kinase,"Nuclear receptor",Protease,Transferase,Phosphatase,Reader,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor
 subfamily 3","Serine protease","Cytochrome P450 family 1","Threonine protease","Metallo protease","Cytochrome P450 family 3","Cysteine protease","Protein Phosphatase",Bromodomain,"Nuclear hormone rec
eptor subfamily 1","Glycohormone receptor","Cytochrome P450 family 2C","Other protein kinase group","CAMK protein kinase group","Nuclear hormone receptor subfamily 3 group A","Serine protease SC clan"
,"Cytochrome P450 family 1A","Threonine protease PBT clan","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cysteine protease CA clan","
Serine protease PA clan","Tyrosine protein phosphatase","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2C19","Other protein kinase CK2 family","CAMK protein 
kinase PIM family","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S33 family","Cytochrome P450 1A1","Threonine proteas
e T1A subfamily","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 3A4","Cysteine protease C1A family","Serine protease S1A subfamily","Tyrosine pr
otein kinase Src family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Catalytic receptors",Hydrolases,"1.-.-.- Oxi
doreductases","Peptidases and proteinases","Eicosanoid turnover","SLC superfamily of solute carriers","Aryl hydrocarbon receptor","Glycoprotein hormone receptors","CYP2 family: drug metabolising subse
t","CAMK: Calcium/calmodulin-dependent protein kinases","Steroid hormone receptors","Receptor kinases","CYP1 family","PB: Threonine (T) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP
3 family","CA: Cysteine (C) Peptidases","PA: Serine (S) Peptidases","1F. Retinoic acid-related orphans",Lipoxygenases,"SLC65 NPC-type cholesterol transporters","PIM family","3A. Estrogen receptors","O
ther protein kinases","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","C1: Papain","S1: Chymotrypsin","TK: Tyrosine kinase","Casein kinase 2 (CK2) family","ERK subfamily","Non-recep
tor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Immune System",Hemostasis,"Cellular responses to external stimuli","Transport o
f small molecules","Vesicle-mediated transport","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Base Excision Repair","Diseases of signal transduction by growth f
actor receptors and second messengers","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of lipids",Mitotic,"Innate Immune System","Platelet activation","sig
naling and aggregation","Cellular responses to stress","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Membrane T
rafficking","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","FLT3 signaling 
in disease","Generic Transcription Pathway","PIP3 activates AKT signaling","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Regulation of mitotic cell cycle","Toll
-like Receptor Cascades","M Phase","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","SARS-CoV Infe
ctions","Complement cascade","HIV Infection","Plasma lipoprotein clearance","Homology Directed Repair","Branched-chain amino acid catabolism","trans-Golgi Network Vesicle Budding","Leishmania parasite
 growth and survival","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patc
h replacement pathway","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional Regulation by TP53","Negative regulation of the PI3K/AKT network","Biosynthesis of
 DHA-derived SPMs","Metabolism of steroid hormones","APC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Uptake and function of a
nthrax toxins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition","SARS-CoV-1 Infection","Regulation of Complement cascade","Host Interactions of HIV factors"
,"Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","LDL clearance","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogen
esis","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"PCNA-Dependent Long Patch Base Excision Repair","STAT5 activation downstr
eam of FLT3 ITD mutants","RUNX1 regulates estrogen receptor mediated transcription","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of maresins","Pregnenol
one biosynthesis","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Activation of the pre-replicative comp
lex","Attachment and Entry","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","HDR through Homologous R
ecombination (HRR)","Endogenous sterols","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Regulation of TP53 Activity through Pho
sphorylation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of maresin-like SPMs","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DN
A Pairing and Strand Exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Initiat
ion of Nuclear Envelope (NE) Reformation","Nef Mediated CD4 Down-regulation","Presynaptic phase of homologous DNA pairing and strand exchange","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","E
RK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CSNK2A1}

> <broad_moa>
{"11-beta hydroxysteroid dehydrogenase inhibitor"}

> <synonyms>
{emodin,518-82-1,518821,Emodol,"Frangula emodin","1,3,8-trihydroxy-6-methylanthracene-9,10-dione","1,3,8trihydroxy6methylanthracene9,10dione",Schuttgelb,"Rheum emodin",Archin,"Frangulic acid","3-Methy
l-1,6,8-trihydroxyanthraquinone","3Methyl1,6,8trihydroxyanthraquinone","Persian Berry Lake",9,10-Anthracenedione,10Anthracenedione,1,3,8-trihydroxy-6-m,8trihydroxy6m,T2869,NSC408120,"NSC 408120",Emodi
n,EMODIN}

> <pdid>
PD001535

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3220}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16163

> <plate>
PLATE 002

> <well>
B11

> <supplier_cmpd_name>
Nalidixic acid

> <ctcr_id>
705

> <supplier_cmpd_id>
T0909

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12

> <pd_targets>
{CYP1A2,LMNA,GYRA,GYRB,RORC,NFKB1,HSD17B10,BLM,KDM4E,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Other cytosolic protein","Epigenetic regulator",Transporter,"Cytochrome P450",Isomerase,"Nuclear receptor",Oxidoreductase,Eraser,"Primary active
 transporter","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Lysine demethylase","ATP-binding cassette","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","
Jumonji domain-containing","ABCC subfamily","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","ATP-binding cassette transporter family","CYP1 family","1F. Retinoic acid-related orphans",
"1.14.11.- Histone demethylases","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Immune System","DNA Repair",Hemostasis,"Biological oxidations",Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in Immune syste
m","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Phase I - Functionalization of compounds","M Phase","Generic Transcri
ption Pathway","Signaling by Interleukins","Branched-chain amino acid catabolism","Homology Directed Repair","Response to elevated platelet cytosolic Ca2+","Cytochrome P450 - arranged by substrate typ
e","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Platelet degra
nulation",Xenobiotics,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","Aromatic amines can be N-hydroxyla
ted or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reform
ation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"nalidixic acid",389-08-2,389082,Nalidixate,Nalidixin,Nevigramon,Uronidix,NegGram,Innoxalon,Nalidixan,Nalitucsan,Sicmylon,Unaserus,"Nalidic acid","Nalidixinic acid",Wintomylon,Dixiben,Dixinal,Jicsron
,Nalurin,Naxuril,Nogram,Urisal,Cybis,Nalix,1-,1,T0909,SAM002554914,1500756,"Nalidixic acid",CPD000058264,"NALIDIXIC ACID"}

> <pdid>
PD001597

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{4421}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 14 13  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 S   0  0
   10.3999   -1.5000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   11.6988   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16164

> <plate>
PLATE 002

> <well>
C2

> <supplier_cmpd_name>
Busulfan

> <ctcr_id>
2614

> <supplier_cmpd_id>
T0923

> <smiles>
C[S](=O)(=O)OCCCCO[S](C)(=O)=O

> <pd_targets>
{TSHR,ALDH1A1,KDM4E,LEF,LMNA,ALOX15,MMP9}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Protease,"Peptide receptor (family A GPCR)","Lysine demethylase",
"Metallo protease","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAE clan","Metallo protease MAM clan","Metallo protease M34 family","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","Glycoprotein hormone receptors","1.14.11.- Histone demethylases",Lipo
xygenases,"MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Developmental Biology","Infectious disease","Biological oxidations",Mitotic,"Metabolism of lipids","Nervous system development","Leishmania infection","Phase I - Func
tionalization of compounds","Uptake and actions of bacterial toxins","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Leishmania parasite growth and survival","Et
hanol oxidation","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Anti-inflammatory response favouring Leishmania par
asite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",
"Biosynthesis of DPAn-3-derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{busulfan,55-98-1,55981,Myleran,Busulphan,Sulphabutin,Myelosan,Leucosulfan,Busulfex,Citosulfan,Mielucin,Misulban,Mitostan,Myeloleukon,Mylecytan,Sulfabutin,Mablin,Mielevcin,Milecitan,Mielosan,Mileran,"
butane-1,4-diyl dimethanesulfonate","butane1,4diyl dimethanesulfonate",Buzulfan,1,4-Di,4Di,T0923,750,NSC750,SAM002554887,1500152,Prestw-1179,"NSC 750
NSC 750",Busulfan,CPD000058613,BUSULFAN}

> <pdid>
PD002449

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2478}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 Cl  0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 Cl  0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  7 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16165

> <plate>
PLATE 002

> <well>
C3

> <supplier_cmpd_name>
Triclabendazole

> <ctcr_id>
11077

> <supplier_cmpd_id>
T0838

> <smiles>
CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Triclabendazole,68786-66-3,68786663,Fasinex,"6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzo(d)imidazole","6Chloro5(2,3dichlorophenoxy)2(methylthio)1Hbenzo(d)imidazole","6-chloro-5-(2,3-dich
lorophenoxy)-2-methylsulfanyl-1H-benzimidazole","6chloro5(2,3dichlorophenoxy)2methylsulfanyl1Hbenzimidazole",UNII-4784C8E03O,UNII4784C8E03O,NVP-EGA230,NVPEGA230,CPD000466357,EGA230B,MLS001424101,CHE,T
0838}

> <pdid>

> <targets>
{Tubulin}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{50248}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 Cl  0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  8 21  1  0
 21 22  2  0
 22  5  1  0
  2 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16166

> <plate>
PLATE 002

> <well>
C4

> <supplier_cmpd_name>
Bezafibrate

> <ctcr_id>
1267

> <supplier_cmpd_id>
T0841

> <smiles>
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O

> <pd_targets>
{PPARG,PPARA,ALDH1A1,FABP2,FABP1,PPARD,NR1I2,RXRA,RXRB,RXRG}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Nuclear receptor",Oxidoreductase,"Fatty acid binding protein family","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subf
amily 2","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group C memb
er 3","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Fatty acid-binding proteins","1C. Peroxisome proliferator-activated receptors","1I. Vitamin D receptor-like receptors","2B. Retinoid X r
eceptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","The citric acid (TCA) cycle and respiratory ele
ctron transport","Post-translational protein modification","Generic Transcription Pathway","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride metabolism","Regulation of 
lipid metabolism by PPARalpha","Pyruvate metabolism and Citric Acid (TCA) cycle",SUMOylation,"Transcriptional Regulation by MECP2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol ox
idation","Triglyceride catabolism","PPARA activates gene expression","Pyruvate metabolism","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Nuclear Receptor transcript
ion pathway","MECP2 regulates transcription factors","Activation of gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","SUMOylation of intracellular receptors","Syn
thesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{PPARA,PPARD,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{"BM 15.075",bezafibrate,41859-67-0,41859670,Bezalip,Cedur,Bezafibrat,Befizal,Sklerofibrat,Azufibrat,Bezatol,Bezafibratum,Bezafibrato,"Bezafibratum (INN-Latin)","Bezafibratum (INNLatin)","Bezafibrato 
(INN-Spanish)","Bezafibrato (INNSpanish)","Bezatol SR (TN)",BM-15.075,BM15.075,2-(4-(2-((4-chlorobenzoyl)amino)eth,2(4(2((4chlorobenzoyl)amino)eth,T0841,1502046,Prestw-378,Bezafibrate,BEZAFIBRATE}

> <pdid>
PD001407

> <targets>
{PPAR}

> <classes>
{antihyperlipidemic,Cell Cycle/DNA Damage}

> <pubchem_cids>
{39042}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 Cl  0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16167

> <plate>
PLATE 002

> <well>
C5

> <supplier_cmpd_name>
Pyrimethamine

> <ctcr_id>
258

> <supplier_cmpd_id>
T0849

> <smiles>
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2

> <pd_targets>
{DHFR,DFR1,KMT2A,MEN1,CYP3A4,CYP2D6,HEXA,HEXB,ACP1,DFRA17,CYP1A2,LMNA,ALDH1A1,TP53,SLC47A1,SKA,SLC47A2,CYP2C9,PTR1,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Transcription factor",Transporter,Oxidoreductase,Reader,"Cytochrome P450",Hydrolase,Phosphatase,"Electrochemical transpor
ter",Kinase,Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Phosphatase","Cytochrome P450 family 1","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Cytochr
ome P450 family 2D","Tyrosine protein phosphatase","Cytochrome P450 family 1A","SLC47 family of multidrug and toxin extrusion transporters","Cytochrome P450 family 2C","SLC22 family of organic cation 
and anion transporters","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Transporters,"1.-.-.- Oxidoreductases","Cytochrome P450","Anti-infective targets","SLC superfamily of solute carriers","CYP3 family","CYP2 family: drug metabolising su
bset","Antimalarial targets","CYP1 family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Folate biosynthesis enzymes","Organic c
ation transporters (OCT)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Transport of small molecules",Mitotic,"Metabolism of lipids","Biological oxidations","Diseases of metabolism","Cell Cycle Checkpoints","SLC-mediated transmembrane tra
nsport","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Diseases of glycosylation","M Phase","G1/S DNA Da
mage Checkpoints","Transport of bile salts and organic acids","metal ions and amine compounds","G1/S Transition","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Dise
ases associated with glycosaminoglycan metabolism","Mitotic Metaphase and Anaphase","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Organic cation/anion/zwitterion transport","G1/S-Spe
cific Transcription","Biosynthesis of maresins",Xenobiotics,"Defective HEXA causes GM2G1","Mitotic Anaphase","Defective HEXB causes GM2G2","p53-Dependent G1 DNA Damage Response","Organic cation transp
ort","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of 
Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{DHFR,SLC47A1}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{pyrimethamine,58-14-0,58140,Daraprim,"5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine","5(4chlorophenyl)6ethylpyrimidine2,4diamine",Chloridine,Diaminopyritamin,Ethylpyrimidine,Pirimetamin,Chloridin,
Chloridyn,Pirimecidan,Pirimetamina,Pyrimethamin,Malocide,Primethamine,Darachlor,Erbaprelina,Kh,T0849,SAM002554921,1500520,Prestw-37,Pyrimethamine,CPD000058714,PYRIMETHAMINE}

> <pdid>
PD001771

> <targets>
{}

> <classes>
{antimalarial}

> <pubchem_cids>
{4993}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  1  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16168

> <plate>
PLATE 002

> <well>
C6

> <supplier_cmpd_name>
Adenosine

> <ctcr_id>
5206

> <supplier_cmpd_id>
T0853

> <smiles>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <pd_targets>
{AHCY,NS5B,ADCY5,DPP4,TK,KMT2A,MEN1,RXFP1,HIF1A,AMPC,HTT,MAPK1,RORC,CYP3A4,LMNA,ADORA2A,ADORA2B,SLC28A1,ADORA1,ADORA3,GAPDH,AK,SLC28A2,SLC29A1,PI4K2A,PI4K2B,STAT6,DOT1L,PI4KA,PI4KB,SLC28A3,PRKACA,PRKA
CB,PRKAR2A,PRKAR2B,MAP3K7,TRPM4,MAPT,ADK,ADOK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Unclassified protein","Other nuclear protein",Hydrolase,Transferase,Lyase,Protease,Reader,"Family A G protein-coupled recepto
r",Kinase,"Nuclear receptor","Cytochrome P450","Serine protease",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Seri
ne protease SC clan","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine protease S9B subfami
ly","Relaxin receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase ERK1",Transporter,"Ion channel","Electrochem
ical transporter",Oxidoreductase,Writer,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Protein methyltransferase","Transient receptor poten
tial channel","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","AGC protein kinase group","TKL protein kinase group","Adenosine receptor","SLC28 Na+-cou
pled nucleoside transport family","SLC29 Facilitative nucleoside transporter family","AGC protein kinase PKA family","TKL protein kinase MLK family","TKL protein kinase TAK1 subfamily","Other cytosoli
c protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Adenosine turnover","Cyclic nucleotide turnover/signalling","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrom
e P450","Adenylyl cyclases (ACs)","SC: Serine (S) Peptidases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","S9: 
Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"Other protein targets","Ion channels","SLC superfamily of solute carriers","Glycerophospholipid t
urnover","Transcription factors","Chromatin modifying enzymes","Catalytic receptors","Voltage-gated ion channels","SLC28 and SLC29 families of nucleoside transporters","Adenosine receptors","Phosphati
dylinositol kinases","STAT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Transient Receptor Potential channels","SLC28 family","SLC29 family","TKL: Tyrosine k
inase-like","Mixed Lineage Kinase (MLK) family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Metabolism of proteins","Cellular responses to external stimuli","Gene expression (Transcription)","Immune System",Metabolism,"Cell Cycle","Diseases of metabolism","Infecti
ous disease","Transmission across Chemical Synapses","Peptide hormone metabolism","Cellular responses to stress","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",Mitotic
,"Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Incretin synthesis",secretion,"and inactivation","Leishm
ania infection","Cellular response to hypoxia","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Defective AHCY cause
s Hypermethioninemia with S-adenosylhomocysteine hydrolase deficiency (HMAHCHD)","Potential therapeutics for SARS","GABA receptor activation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GL
P-1)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infectio
n","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Activa
tion of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inh
ibitory pathway","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Sign
al Transduction","Chromatin organization","SLC-mediated transmembrane transport","Signaling by GPCR","Metabolism of carbohydrates","Chromatin modifying enzymes","Ion channel transport","Transport of v
itamins",nucleosides,"and related molecules","GPCR ligand binding","Glucose metabolism","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","PKMTs methylate histone lysines","Stim
uli-sensing channels","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"PI Metabolism","STING mediated 
induction of host immune responses","Toll Like Receptor 4 (TLR4) Cascade","TRP channels","Nucleotide-like (purinergic) receptors","Synthesis of PIPs at the early endosome membrane","STAT6-mediated ind
uction of chemokines","MyD88-independent TLR4 cascade","Adenosine P1 receptors","TRIF(TICAM1)-mediated TLR4 signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of NMD
A receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{antiviral}

> <synonyms>
{adenosine,58-61-7,58617,Adenocard,Adenoscan,"Adenine riboside",beta-D-Adenosine,betaDAdenosine,Nucleocardyl,Adenosin,Boniton,Sandesin,Myocol,"Adenine nucleoside",Adenocor,beta-Adenosine,betaAdenosine
,9-beta-D-Ribofuranosyladenine,9betaDRibofuranosyladenine,9-beta-D-Ribofuranosidoadenine,9betaDRibofuranosidoadenine,9-beta-D-Ribofurano,9betaDRibofurano,1500107,ADENOSINE}

> <pdid>
PD002089

> <targets>
{}

> <classes>
{"cardiac depressant",antiarrhythmic}

> <pubchem_cids>
{60961}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  5  9  1  6
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16169

> <plate>
PLATE 002

> <well>
C7

> <supplier_cmpd_name>
Dendrid

> <ctcr_id>
3055

> <supplier_cmpd_id>
T0863

> <smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{SMN1,MAPT,TMK,TK1,ALDH1A1,TP53,CHRM1,KMT2A,MEN1,MTOR,TYMS,LMNA,TGR,SKA,UL23}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor",Reader,Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,"Methyl-lysine/argini
ne binding protein","Small molecule receptor (family A GPCR)",Bromodomain,"Protein Kinase","Tudor domain","Monoamine receptor","Atypical protein kinase group","Acetylcholine receptor","Atypical protei
n kinase PIKK family","Atypical protein kinase FRAP subfamily","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Metabolism of non-coding RNA","Transmission across Chemical Synapses",Mitotic,"B
iological oxidations","Cell Cycle Checkpoints","Signaling by GPCR","RNA Polymerase II Transcription","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phas
e and G1/S transition","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","GPCR ligand binding","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic eve
nts","G1/S Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Post NMDA receptor activation events"
,"G1/S-Specific Transcription","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Stabilization of p53","M
uscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","M Phase","Mitotic Metaphase and A
naphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","DNA synthesis inhibitor"}

> <synonyms>
{136353-77-0,136353770,floxuridine,50-91-9,50919,5-Fluorodeoxyuridine,5Fluorodeoxyuridine,2'-Deoxy-5-fluorouridine,2'Deoxy5fluorouridine,Fluorodeoxyuridine,FUDR,5-Fluoro-2'-deoxyuridine,5Fluoro2'deoxy
uridine,"Fluoruridine deoxyribose",Floxuridin,Deoxyfluorouridine,5FdU,FdUrd,Floxuridinum,Floxiridina,5-Fluoro-2-desoxyuridin,5Fluoro2desoxyuridin,T0863,T0964,T6794,Prestw-1415,Dendrid,Floxuridine,Brom
odeoxyuridine}

> <pdid>
PD001094

> <targets>
{Apoptosis,Bacterial,CMV,DNA/RNA Synthesis,HSV,Nucleoside Antimetabolite/Analog}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5790}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -7.1349    0.6306    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5586   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -4.8896   -2.5354    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 12  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16170

> <plate>
PLATE 002

> <well>
C8

> <supplier_cmpd_name>
Cladribine

> <ctcr_id>
1588

> <supplier_cmpd_id>
T2558

> <smiles>
Nc1nc(Cl)nc2n(cnc12)C3CC(O)C(CO)O3

> <pd_targets>
{NR5A1,ADORA2A,ADORA1,LMNA,RXFP1,RORC,HTT,TP53,RRM1,RRM2,RRM2B,POLA1,POLE,POLE2,POLE3,POLE4,PNP,HSF1,ADCY5}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other nuclear protein","Unclassified protein",Enzyme,"Other cytosolic protein","Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase,Tran
sferase,"Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 5
 group A","Nucleotide-like receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 5 group A member
 1","Adenosine receptor","Relaxin receptor","Nuclear hormone receptor subfamily 1 group F member 3",Lyase}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","1.17.4.1 Ribonucleoside-diphosphate reductases","2.4.2.1 Purine-nucleoside phosphorylase","5A. Fushi tarazu F1-like recept
ors","Adenosine receptors","Relaxin family peptide receptors","1F. Retinoic acid-related orphans","Cyclic nucleotide turnover/signalling","Adenylyl cyclases (ACs)"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Signal Transduction","Cell Cycle","Gene expression (Transcription)",Metabolism,"Cellular responses to external stimuli","Post-translational protein modification","In
fectious disease","Signaling by GPCR",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of nucleotides","Cellular responses to stress",SUMOylation,"Leishmania infection","
GPCR ligand binding","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Interconversion of nucleotide di- and triphosphates","Mitotic G1 phase and G1/S transition","Nucleobase ca
tabolism","Cellular response to heat stress","SUMO E3 ligases SUMOylate target proteins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphas
e","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional Regulation by TP53","Purine catabolism","HS
F1-dependent transactivation","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Mitotic Anaphase",
"RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Damage Response","G1/S-Specific Transcription","TP53 Regulates Metabolic Genes"
,"E2F mediated regulation of DNA replication","Activation of the pre-replicative complex","Attenuation phase","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Nuclea
r Envelope (NE) Reassembly","Stabilization of p53","Inhibition of replication initiation of damaged DNA by RB1/E2F1","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiqui
tin ligase COP1","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation","GABA B receptor activation","Ac
tivation of GABAB receptors","Adenylate cyclase inhibitory pathway"}

> <broad_targets>
{ADA,PNP,POLA1,POLE,POLE2,POLE3,POLE4,RRM1,RRM2,RRM2B}

> <broad_moa>
{"adenosine deaminase inhibitor","ribonucleotide reductase inhibitor"}

> <synonyms>
{CHEMBL17639,NSC105014,Leustat,5542-92-7,5542927,2CdA,SMR000857123,NCGC00018167-03,NCGC0001816703,S1199,"Cladribine Impurity D",2-Chloro-2-deoxyadenosine,2Chloro2deoxyadenosine,cid_1546,cid1546,cid-15
46,"cid 1546",NCIOpen2_007300,NCIOpen2007300,NCIOpen2-007300,"NCIOpen2 007300",NCIOpen2_007340,NCIOpen2007340,NCIOpen2-007340,"NCIOpen2 007340",MLS001332517,MLS001332518,SCHEMBL1820786,DTXSID50274315,
HMS2230B17,HMS337,105014,"NSC 105014
NSC 105014",Cladribine}

> <pdid>
PD003181

> <targets>
{}

> <classes>
{"Purine Antimetabolite"}

> <pubchem_cids>
{1546}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  9 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16171

> <plate>
PLATE 002

> <well>
C9

> <supplier_cmpd_name>
Quercetin

> <ctcr_id>
6759

> <supplier_cmpd_id>
T2174

> <smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{CDK1,THRB,KMT2A,MEN1,USP2,RECQL,TSHR,FFP,LEF,ALOX15,CYP2C9,CYP1A2,HIF1A,HSD17B10,CYP3A4,KDM4E,GAA,POLB,FTL,AMPC,PTPN1,POL,FABZ,PIK3R1,FABI,CD38,MMP13,MPO,FLT3,PLAU,AURKB,XDH,LAP3,ACHE,NA,CSNK2A1,BCHE
,CA4,CA5A,CA5B,RET,CA1,MAPK14,MAPK10,EGFR,AKR1B1,HSD17B2,PIM1,ALOX5,ALOX12,PRSS1,PRSS2,PRSS3,AXL,NUAK1,EPHX2,PIK3CG,CA2,BACE1,CYP1B1,MAPT,CYP2C19,ALDH1A1,DPP3,CA3,PLK1,CYP1A1,CSNK2A2,CSNK2B,PMP22,ALD,
STAT6,CHRM1,CYP2D6,S,ADORA1,ADORA2A,PYGL,GLO1,ALK,DAPK1,NANH,ABCG2,AKR1C21,DPP4,HIF1AN,CA12,LPO,ELANE,MGAM,MGAM2,SI,IP6K2,CYP2C8,MAOB,PDE2A,PKN1,NEK2,UREB,MAPK1,CDK6,MMP2,MMP3,GSK3B,STK33,DRD4,AKR1A1,
CDK2,CYP19A1,APP,ELAVL3,MDH,GSK3A,FABG,MMP9,F2,SORD,HPGD,NPSR1,CALM1,GLR1,CDK5,ELAVL1,CTRB1,AKT1,NFKB1,APEX1,CELA1,REP,LCK,PREP,SRC,IPMK,ATP2A1,AVPR2,IGF1R,TOP2A,KDR,CA9,MMP12,NEK6,BLM,CAMK2B,PLA2G1B,
ABCB1,UREA,AMY1A,BRAF,SYK,LMNA,MAOA,PTGS1,PTGS2,CDK5R1,DDLB,MET,GALK1,DXR,PPO2,CTRC,CA7,CA14,KDM1A,CA6,PTK2,CA13,CSNK2A3,CCND1,CDK4,CCNB1,CCNB2,CCNB3,SLC16A1,CCR4,SLC2A2,ABCC4,PSMB5,GPR35,NOS2,NT5E,SL
C16A7,CXCR1,ABCC1,ADORA3,TRPC5,NOX4,SLC2A4,NQO2,CEBPB,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Unclassified protein","Other cytosolic protein",Transporter,"Other nuclear protein","Ion channel",Kinase,"Nuclear receptor",R
eader,Protease,"Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Cytochrome P450",Eraser,Hydrolase,Phosphatase,Lyase,"Primary active transporter",Phosphodiesterase,Isomerase,Ligase,"El
ectrochemical transporter","Voltage-gated ion channel","Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Metallo protease","Cy
tochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Serine protease","Aspartic protease","Small molecule receptor (family A GPCR)"
,"ATP-binding cassette","Phosphodiesterase 2","Cytochrome P450 family 19","P-type ATPase","SLC superfamily of solute carriers","Threonine protease","Transient receptor potential channel","CMGC protein
 kinase group","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Metallo protease MAM clan","TK protein kinase group","Serine protease PA clan","Other protein kinase group","Metal
lo protease MF clan","CAMK protein kinase group","Serine protease SC clan","Aspartic protease AA clan","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Nucleotide-like rec
eptor (family A GPCR)","TKL protein kinase group","ABCG subfamily","Phosphodiesterase 2A","AGC protein kinase group","Cytochrome P450 family 19A","Short peptide receptor (family A GPCR)","Calcium ATPa
se","ABCB subfamily","Lysine-specific demethylase","SLC16 family of monocarboxylate transporters","Chemokine receptor","SLC02 family of hexose and sugar alcohol transporters","ABCC subfamily","Threoni
ne protease PBT clan","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prote
ase C19 family","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 1A1","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M10A subfamily","Tyrosine protein kinas
e PDGFR family","Serine protease S1A subfamily","Other protein kinase AUR family","Metallo protease M17 family","Other protein kinase CK2 family","Tyrosine protein kinase Ret family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase EGFR family","CAMK protein kinase PIM family","Tyrosine protein kinase Axl family","CAMK protein kinase CAMK1 family","Serine protease S33 family","Aspartic p
rotease A1A subfamily","Cytochrome P450 1B1","Cytochrome P450 2C19","Metallo protease M49 family","Other protein kinase PLK family","Acetylcholine receptor","Cytochrome P450 2D6","Adenosine receptor",
"TKL protein kinase STKR family","CAMK protein kinase DAPK family","Serine protease S9B subfamily","Cytochrome P450 2C8","AGC protein kinase PKN family","Other protein kinase NEK family","CMGC protein
 kinase GSK family","CAMK protein kinase unique family","Dopamine receptor","Cytochrome P450 19A1","Neuropeptide receptor","AGC protein kinase AKT family","Tyrosine protein kinase Src family","Serine 
protease S9A subfamily","Vasopressin and oxytocin receptor","Tyrosine protein kinase InsR family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK2 family","TKL protein kinase RAF fami
ly","Tyrosine protein kinase Syk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Fak family","CC chemokine receptor","Threonine protease T1A subfamily","Kynurenic acid receptor",
"CXC chemokine receptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CAMK prot
ein kinase NuaK subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","Eicosanoid turnove
r","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases",Phosphatases,"Glycerophospholipid turnover","Abscisic acid receptor complex","1.-.-.- Oxidoreductases","Catalytic receptors","
Acetylcholine turnover","Carbonic anhydrases",Hydrolases,"Transcription factors","Anti-infective targets","ATP-binding cassette transporter family","Catecholamine turnover","Cyclic nucleotide turnover
/signalling","P-type ATPases","DNA topoisomerases","SLC superfamily of solute carriers","L-Arginine turnover","Adenosine turnover","Voltage-gated ion channels","NADPH oxidases","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","Glycoprotein hormone receptors",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP1 family","CYP3 family
","1.14.11.- Histone demethylases","Protein tyrosine phosphatases non-receptor type (PTPN)","Phosphatidylinositol kinases","MA: Metallo (M) Peptidases","Receptor kinases","PA: Serine (S) Peptidases","
MF: Metallo (M) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","AA: Aspartic (A) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","STAT transcriptio
n factors","Acetylcholine receptors (muscarinic)","Viral protein targets","Adenosine receptors","ABCG subfamily","SC: Serine (S) Peptidases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","AGC: C
ontaining PKA",PKG,"PKC families","Dopamine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","Neuropeptide S receptor","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","V
asopressin and oxytocin receptors","Phospholipase A<sub>2</sub>","ABCB subfamily","SLC16 family of monocarboxylate transporters","Chemokine receptors","SLC2 family of hexose and sugar alcohol transpor
ters","ABCC subfamily","PB: Threonine (T) Peptidases","Orphan and other 7TM receptors","Nitric oxide synthases","Transient Receptor Potential channels",Cyclooxygenase,"1I. Vitamin D receptor-like rece
ptors","Cyclin-dependent kinase (CDK) family","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","TK: Tyrosine kinase","S1: Chymotrypsin","Other protein kinases","M17: Leucyl aminopepti
dase","Mitogen-activated protein kinases (MAP kinases)","PIM family","CAMK-like (CAMKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","A1: Pepsin","M49: Dipeptidyl-peptidase III","Co
ronavirus (CoV) proteins","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","CAMK-unique family","Akt (Protein
 kinase B","PKB) family","CAMK2 family","TKL: Tyrosine kinase-like","Class I transporters","T1: Proteasome","Class A Orphans","CDK1 subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) f
amily","Casein kinase 2 (CK2) family","p38 subfamily","JNK subfamily","NuaK subfamily","Polo-like kinase (PLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","ERK subfamily","CD
K4 subfamily","GSK subfamily","CDK5 subfamily","Non-receptor tyrosine kinases (nRTKs)","RAF family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type II RTKs: Insuli
n receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fak family"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Gene expression (Transcription)",Disease,Metabolism,"Cellular responses to external stimuli","DNA Repair","Vesicle-mediated transport","Immune System","Signal T
ransduction","Transport of small molecules","Developmental Biology","Neuronal System","Programmed Cell Death",Hemostasis,"Metabolism of RNA","Extracellular matrix organization",Mitotic,"Post-translati
onal protein modification","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Biological oxidations","Cellular responses to stress","Metabolism of amino acids and derivativ
es","Diseases of metabolism","Base Excision Repair","Membrane Trafficking","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","In
nate Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Nervous system development","Cytoki
ne Signaling in Immune system","Signaling by GPCR","Amyloid fiber formation","Transmission across Chemical Synapses","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron
 transport",Apoptosis,"Abacavir transport and metabolism","Peptide hormone metabolism","Platelet homeostasis","Signaling by Rho GTPases","Diseases of hemostasis","Processing of Capped Intron-Containin
g Pre-mRNA","Inositol phosphate metabolism","Degradation of the extracellular matrix","DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Disorders of transmembrane transp
orters","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport","Regulation of mitotic cell cycle",SUMOylation,"Generic Transcription Pathway","Leishmania infection","
Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid
 catabolism","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding","Signaling by FGFR in disease","Metabolism of water-soluble vitamins an
d cofactors","ROS and RNS production in phagocytes","Signaling by Insulin receptor","Neutrophil degranulation","M Phase","Nucleobase catabolism","Phospholipid metabolism","Erythrocytes take up carbon 
dioxide and release oxygen","Axon guidance","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","FLT3 signaling in disease","Signaling by VE
GF","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associate
d DNA","GPCR ligand binding","SARS-CoV Infections","Glycogen metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Caspase activation via extrinsic apoptotic signalling pathway","Abacavir tra
nsmembrane transport","Incretin synthesis",secretion,"and inactivation","Complement cascade","Interferon Signaling","Nitric oxide stimulates guanylate cyclase","RHO GTPase Effectors","Influenza Infect
ion","Mitotic G1 phase and G1/S transition","Phase II - Conjugation of compounds","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Fructose metabolism","mRNA Splicing","
HIV Infection","Signaling by NTRKs","Synthesis of IPs in the nucleus","Platelet calcium homeostasis","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Collagen degradation","Homolog
y Directed Repair","Diseases of glycosylation","PIP3 activates AKT signaling","SLC transporter disorders","Response to elevated platelet cytosolic Ca2+","Infection with Mycobacterium tuberculosis","Fa
tty acid metabolism","Cellular hexose transport","Cellular Senescence","APC/C-mediated degradation of cell cycle proteins","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP
53","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydrox
ylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associat
ed Vesicle Biogenesis","Transcriptional Regulation by MECP2","Signaling by FGFR1 in disease","Nicotinate metabolism","Transcriptional regulation by RUNX2","Events associated with phagocytolytic activi
ty of PMN cells","Insulin receptor signalling cascade","Mitotic Metaphase and Anaphase","Purine catabolism","Glycerophospholipid biosynthesis","RET signaling","Interleukin-12 family signaling","Toll L
ike Receptor 5 (TLR5) Cascade","G alpha (q) signalling events","Metabolism of steroid hormones","Signaling by FLT3 ITD and TKD mutants","VEGFA-VEGFR2 Pathway","PI Metabolism","Transcriptional regulati
on by RUNX1","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","G2/M Transition","STING mediated induction of host immune responses","Class A/1 (Rhodopsin-like receptors)","SA
RS-CoV-1 Infection","Glycogen breakdown (glycogenolysis)","Pyruvate metabolism","Caspase activation via Dependence Receptors in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Regulation of Complement cascade","Interferon alpha/beta signaling","Amine Oxidase reactions","cGMP effects","RHO GTPases activate PKNs","Virus Assembly and Release","Cobalamin (Cbl","
vitamin B12) transport and metabolism","G1 Phase","EPH-Ephrin signaling","Glutathione conjugation","Defective factor VIII causes hemophilia A","Fructose biosynthesis","mRNA Splicing - Major Pathway","
Interleukin-1 family signaling","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Reduction of cytosolic Ca++ levels","IGF1R signaling cascade","G0 and Early G1","Regulation of gene expr
ession by Hypoxia-inducible Factor","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions","Diseases associated with glycosylation p
recursor biosynthesis","PTEN Regulation","Parasite infection","Defective SLC16A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Pla
telet degranulation","Response of Mtb to phagocytosis","Cell recruitment (pro-inflammatory response)","Arachidonic acid metabolism","Netrin-1 signaling","Senescence-Associated Secretory Phenotype (SAS
P)","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SUMOylation of intracellular receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishman
ia parasite infection","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of maresins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","MECP2 regulates n
euronal receptors and channels","FGFR1 mutant receptor activation","RUNX2 regulates genes involved in cell migration","IRS-mediated signalling","Mitotic Anaphase","Synthesis of PC","Interleukin-12 sig
naling","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Pregnenolone biosynthesis","Estrogen biosynthesis","STAT5 activation downstream of FLT3 ITD mut
ants","Synthesis of PIPs at the plasma membrane","Endogenous sterols","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Ce
ntrosome maturation","STAT6-mediated induction of chemokines","Amine ligand-binding receptors","Translation of structural proteins","Nucleotide-like (purinergic) receptors","Biogenic amines are oxidat
ively deaminated to aldehydes by MAOA and MAOB","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Assembly of Viral Components at the Budding Site","Cy
clin D associated events in G1","EPH-ephrin mediated repulsion of cells","SARS-CoV-1 Genome Replication and Transcription","Defective F8 cleavage by thrombin","Biosynthesis of D-series resolvins","Int
erleukin-1 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","IRS-related events triggered by IGF1R","Transcription of E2F targets under negative control 
by DREAM complex","VEGFR2 mediated cell proliferation","Nuclear Envelope Breakdown","HDR through Homologous Recombination (HRR)","Acyl chain remodelling of PC","Sema4D in semaphorin signaling","Defect
ive GALK1 can cause Galactosemia II (GALCT2)","Regulation of PTEN gene transcription","Leishmania phagocytosis","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Purinergic si
gnaling in leishmaniasis infection","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Role of second messengers in netrin-1 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulatio
n of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-h
ydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Separation of Sister Chromatids","Regulation of TP53 Activity 
through Phosphorylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP kinase activation","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived 
13-series resolvins","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Muscar
inic acetylcholine receptors","Maturation of spike protein","Adenosine P1 receptors","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Repli
cation of the SARS-CoV-1 genome","Dopamine receptors","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS si
gnaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","Activation of NIMA Kinases N
EK9",NEK6,NEK7,"Homologous DNA Pairing and Strand Exchange","Prolonged ERK activation events","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE) Reassembly","Sema4D mediated inhibition of cell at
tachment and migration","FCGR3A-mediated phagocytosis","Chemokine receptors bind chemokines","Inhibition of nitric oxide production","APC:Cdc20 mediated degradation of cell cycle proteins prior to sat
isfation of the cell cycle checkpoint","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx t
hrough NMDA receptor","Nef Mediated CD4 Down-regulation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation","Initiation of Nuclear Envelope (
NE) Reformation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{ATP5A1,ATP5B,ATP5C1,HCK,HIBCH,PIK3CG,PIM1,STK17B,UGT3A1}

> <broad_moa>
{"polar auxin transport inhibitor"}

> <synonyms>
{quercetin,117-39-5,117395,Meletin,Sophoretin,Xanthaurine,Quercetine,Quercetol,"3,3',4',5,7-Pentahydroxyflavone","3,3',4',5,7Pentahydroxyflavone",Quercitin,Quertine,"2-(3,4-Dihydroxyphenyl)-3,5,7-trih
ydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)3,5,7trihydroxy4Hchromen4one","Flavin meletin","3,5,7,3',4'-Pentahydroxyflavone","3,5,7,3',4'Pentahydroxyflavone",Cyanidelo,T2174,1500672,Quercetin,QUERC
ETIN}

> <pdid>
PD001643

> <targets>
{"PI 3-K",Apoptosis,Autophagy,Mitophagy,PI3K,"Reactive Oxygen Species"}

> <classes>
{antioxidant. antineoplastic,anti-HIV,LD50(mouse) 159 mg/kg po,capillary protectant,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{5280343}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 28  0  0  0  0            999 V2000
    7.7919    1.5103    0.0000 C   0  0
    9.0933    0.7644    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   12.9995   -1.4792    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   16.8002    0.3802    0.0000 O   0  0
   16.8002   -1.1198    0.0000 S   0  0
   16.8002   -2.6198    0.0000 O   0  0
   15.5010   -1.8694    0.0000 O   0  0
   18.0995   -1.8694    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 17  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16172

> <plate>
PLATE 002

> <well>
C10

> <supplier_cmpd_name>
Hydroxychloroquine sulfate

> <ctcr_id>
2892

> <supplier_cmpd_id>
T0951

> <smiles>
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O[S](O)(=O)=O

> <pd_targets>
{CHRM1,CHRM4,TLR9,ACE2,TMEM97,CHRM5,ADRA2A,TLR7,LMNA,CHRM2,ADRA2B,CHRM3,SIGMAR1,REP,ADRA2C,KCNH2,ADRA1D}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Toll-like and Il-1 receptors",Protease,"Voltage-gated ion channel","Smal
l molecule receptor (family A GPCR)","Metallo protease","Potassium channels","Monoamine receptor","Metallo protease MAE clan","Voltage-gated potassium channel","Acetylcholine receptor","Metallo protea
se M2 family","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels","G protein-coupled receptors","Catalytic receptors","Peptidases and proteinases","Sigma receptors","Anti-infective targets","Voltage-gated ion
 channels","Acetylcholine receptors (muscarinic)","Pattern recognition receptors","MA: Metallo (M) Peptidases",Adrenoceptors,"Viral protein targets","Potassium channels","Toll-like receptor family","M
2: Angiotensin-converting  (ACE and ACE2)","Coronavirus (CoV) proteins","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Disease,"Cell Cycle","Muscle contraction","Signaling by GPCR","Innate Immune System","Infectious disease",Mitotic,"Cardiac conduction","GPCR ligand binding","Tol
l-like Receptor Cascades","SARS-CoV Infections","M Phase","Phase 3 - rapid repolarisation","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 7/8 (TLR7/8) Cascade","SARS-CoV-1 Infection","Mito
tic Metaphase and Anaphase","Potential therapeutics for SARS","Amine ligand-binding receptors","MyD88 dependent cascade initiated on endosome","Attachment and Entry","Mitotic Anaphase","SARS-CoV-1 Gen
ome Replication and Transcription","Muscarinic acetylcholine receptors","TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation",Adrenoceptors,"Nuclear Envelope (NE) Reassembly",
"Replication of the SARS-CoV-1 genome","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ercoquin,"HYDROXYCHLOROQUINE SULFATE",747-36-4,747364,"Hydroxychloroquine sulphate","2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol sulfate","2((4((7Chloroquinolin4yl)amino)pentyl)(e
thyl)amino)ethanol sulfate",TCMDC-123987,TCMDC123987,"NSC 4375","Oxichlorochine Sulfate",C18H28ClN3O5S,Hydroxychlo,T0951,1503978,Prestw-1284,"Hydroxychloroquine sulfate"}

> <pdid>

> <targets>
{}

> <classes>
{antimalarial,"lupus suppressant"}

> <pubchem_cids>
{12947}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
    8.9855   -2.2574    0.0000 Cl  0  0
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5880   -7.5031    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 13  1  0
 29 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16173

> <plate>
PLATE 002

> <well>
C11

> <supplier_cmpd_name>
Quinacrine dihydrochloride

> <ctcr_id>
6323

> <supplier_cmpd_id>
T0942

> <smiles>
Cl.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13

> <pd_targets>
{KDM4E,MAPT,THRB,ALDH1A1,LMNA,RECQL,HBB,KMT2A,APEX1,NFO,ALD,HSD17B10,POLB,CASP7,PMP22,MEN1,TP53,GMNN,CASP1,CYP3A4,RORC,ALOX15,NPSR1,AOX1,PLA2G1B,PTGS1,PTGS2,USP2,ADRA1B,RPOA,RPOB,RPOC,RPOZ,CFTR,TPR,BC
HE,ABCB11,SCN1A,SCN2A,SCN3A,CHRM3,CHRM5,PRNP,MTOR,ADRA2C,ADRA2B,SLC6A2,CHRM4,ADRA1D,CACNA1C,CHRM1,ABCB1,ACHE,DRD3,HRH2,HTR2A,ADRA2A,CHRM2,PLA2G6,PLA2G4A,PLCL1,GNAI1,RGS12,HIF1A,BRCA1,NFKB1,CYP2D6,CYP1
A2,THPO,LEF,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein","Transcription factor",Enzyme,"Other nuclear protein","Secreted protein","Unclassified protein","Membrane receptor","Ion channel",Transporter,"Surface
 antigen",Eraser,"Nuclear receptor",Oxidoreductase,Reader,Hydrolase,Protease,"Cytochrome P450","Family A G protein-coupled receptor",Transferase,"Other ion channel","Primary active transporter","Volta
ge-gated ion channel",Kinase,"Electrochemical transporter","Lysine demethylase","Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Peptide receptor (fam
ily A GPCR)","Small molecule receptor (family A GPCR)","Chloride channel","ATP-binding cassette","Voltage-gated sodium channel","Protein Kinase","SLC superfamily of solute carriers","Voltage-gated cal
cium channel","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Short p
eptide receptor (family A GPCR)","Cysteine protease CA clan","Monoamine receptor","Cystic fibrosis transmembrane conductance regulator","ABCB subfamily","Atypical protein kinase group","SLC06 neurotra
nsmitter transporter family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C14 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Neuro
peptide receptor","Cysteine protease C19 family","Adrenergic receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Dopamine receptor","Histamine receptor","Serotonin receptor","Aty
pical protein kinase FRAP subfamily","Cytochrome P450 family 2","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Metallo protease MAE clan","Glyco
hormone receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Chromatin modifying enzymes","Nuclear hormone receptors","Peptidases and proteinases","Cytochrome P450","Eicosanoid turnover","G protein-coupled recepto
rs","Glycerophospholipid turnover","Other ion channels","Acetylcholine turnover","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Voltage-gated io
n channels","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retinoic acid-related orphans
",Lipoxygenases,"Neuropeptide S receptor","Phospholipase A<sub>2</sub>","CA: Cysteine (C) Peptidases",Adrenoceptors,"Chloride channels","ABCB subfamily","Acetylcholine receptors (muscarinic)",Atypical
,"SLC6 neurotransmitter transporter family","Voltage-gated calcium channels","Dopamine receptors","Histamine receptors","5-Hydroxytryptamine receptors","C14: Caspase","C19: Ubiquitin-specific protease
",CFTR,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","FRAP subfamily","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone re
ceptors"}

> <pathway_reactome>
{"Neuronal System","Metabolism of proteins",Metabolism,"Cell Cycle","Immune System","Gene expression (Transcription)","DNA Repair","Programmed Cell Death","Developmental Biology",Disease,"Signal Trans
duction",Autophagy,"Transmission across Chemical Synapses","Post-translational protein modification","Biological oxidations",Mitotic,"Innate Immune System","RNA Polymerase II Transcription","Base Exci
sion Repair","Metabolism of amino acids and derivatives",Apoptosis,"Nervous system development","Cell Cycle Checkpoints","Metabolism of lipids","Infectious disease","Metabolism of vitamins and cofacto
rs","Signaling by GPCR",Macroautophagy,"Disorders of transmembrane transporters","Abacavir transport and metabolism","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Phas
e I - Functionalization of compounds","M Phase","Neutrophil degranulation","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Intrinsic Pat
hway for Apoptosis","EGR2 and SOX10-mediated initiation of Schwann cell myelination","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving medi
ators (SPMs)","Leishmania infection","Metabolism of water-soluble vitamins and cofactors","Phospholipid metabolism","GPCR ligand binding","Selective autophagy","Metabolism of steroids","Axon guidance"
,"SLC transporter disorders","Abacavir transmembrane transport","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target proteins","Ethanol
 oxidation","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Apoptotic factor-mediated response","
p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived S
PMs","Leishmania parasite growth and survival","Vitamins B6 activation to pyridoxal phosphate","Glycerophospholipid biosynthesis","Class A/1 (Rhodopsin-like receptors)",Aggrephagy,"Bile acid and bile 
salt metabolism","NCAM signaling for neurite out-growth","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (i) signalling events","Post NMDA receptor activation events","SUMOylation of i
ntracellular receptors","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","Cytochrome c-mediat
ed apoptotic response","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","RUNX3 Regulates
 Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Acyl chain remodelling of PC","Regulation of TP53 Activity","Am
ine ligand-binding receptors","Synthesis of PC","Synthesis of bile acids and bile salts","NCAM1 interactions","Acyl chain remodeling of CL","Opioid Signalling","Activation of AMPK downstream of NMDARs
","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesi
s of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation",Adrenoceptor
s,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Muscarinic acetylcholine receptors","Dopamine receptors","Serotonin receptors","G-protein mediated events","Initiation of Nucl
ear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","PLC beta mediated events","Ca-dependent events","phospho-PLA2 pathway","Cellular resp
onses to external stimuli",Hemostasis,"Cellular responses to stress","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Cellular 
response to hypoxia","Homology Directed Repair","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Uptake and actions of bacterial toxins","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Uptake an
d function of anthrax toxins","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activatio
n","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{PLA2G1B}

> <broad_moa>
{"cytokine production inhibitor","NFkB pathway inhibitor","TP53 activator"}

> <synonyms>
{"Quinacrine hydrochloride",130-42-7,130427,"130 42 7","Mepacrine hydrochloride",Chemiochin,Malaricida,Methoquine,Atebrine,Crinodora,Italchin,Metochin,Metoquin,Metoquine,Palacrin,Palusan,Pentilen,Mecr
yl,"Atabrine hydrochloride",NSC14229,"Atebrin hydrochloride",Chi,T0942,14229,"NSC 14229
NSC 14229","Quinacrine dihydrochloride",Mepacrine}

> <pdid>
PD009806

> <targets>
{}

> <classes>
{"PLA2 inhibitor"}

> <pubchem_cids>
{5351141,92032232}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16174

> <plate>
PLATE 002

> <well>
D2

> <supplier_cmpd_name>
Nicotinamide

> <ctcr_id>
809

> <supplier_cmpd_id>
T0934

> <smiles>
NC(=O)c1cccnc1

> <pd_targets>
{SIRT2,SIRT1,SIRT3,HST2,PARP1,FAAH,SIRT5,SIR2RP1,SARM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Hydrolase,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Poly ADP-ribose polymerases","Endocannabinoid turnover","3.5.1.- Histone deacetylases (HDACs)","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Organelle biogenesis and maintenance","Immune System",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of 
lipids","Mitochondrial biogenesis","Innate Immune System","M Phase","Generic Transcription Pathway","Influenza Infection","Fatty acid metabolism","Transcriptional activation of mitochondrial biogenesi
s","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Influenza Viral RNA Transcription and Replication","Arachidonic acid metabolism","Toll Like Receptor 4 
(TLR4) Cascade","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","vRNA Synthesis","MyD88
-independent TLR4 cascade","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK eps
ilon"}

> <broad_targets>
{BST1,LDHA,PARP1,SIRT5}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{"3 Pyridinecarboxamide",SR-01000721872,SR01000721872,"Nicotinsaureamid Jenapharm","EINECS 202-713-4","EINECS 2027134","Jenapharm, Nicotinsaureamid",nicotinamide,niacinamide,98-92-0,98920,3-Pyridineca
rboxamide,3Pyridinecarboxamide,"Nicotinic acid amide",pyridine-3-carboxamide,pyridine3carboxamide,"vitamin PP",Papulex,Ami,T0934,SAM001246860,1505397,Prestw-1449,Nicotinamide,CPD000058212,NIACINAMIDE}

> <pdid>
PD000511

> <targets>
{Endogenous Metabolite,Sirtuin}

> <classes>
{Vitamin B3,enzyme cofactor,anti-pellagra,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{936}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16175

> <plate>
PLATE 002

> <well>
D3

> <supplier_cmpd_name>
Azelaic acid

> <ctcr_id>
2641

> <supplier_cmpd_id>
T0926

> <smiles>
OC(=O)CCCCCCCC(O)=O

> <pd_targets>
{SLC22A6,FFP,NFKB1,TSHR,LMNA,PMP22,TRXB,AKR1D1,SRD5A2,TYR,POLA,LEF}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters",Enzyme,"Other cytosolic protein","Membrane receptor","Other nucl
ear protein","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Protease,"Metallo protease","Metallo pro
tease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)",Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- 
Oxidoreductases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport","Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Metabolism of
 lipids","Metabolism of amino acids and derivatives","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroi
ds","Melanin biosynthesis","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Metabolism of steroid hormo
nes","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Synthesis of bile acids and bile salts","Androgen biosynthesis","MAP3K8 (TPL2)-d
ependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Initiation
 of Nuclear Envelope (NE) Reformation","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{HBB}

> <broad_moa>
{}

> <synonyms>
{"azelaic acid","NONANEDIOIC ACID",123-99-9,123999,Finacea,"Anchoic acid",Azelex,"1,7-Heptanedicarboxylic acid","1,7Heptanedicarboxylic acid","Lepargylic acid",Skinoren,"1,9-Nonanedioic acid","1,9Nona
nedioic acid","Heptanedicarboxylic acid","n-Nonanedioic acid","nNonanedioic acid","Emerox 1110",Eme,T3732,T0926,T4734,T4795,1500648,"Sebacic acid","Azelaic acid","Suberic acid","Pimelic acid","AZELAIC
 ACID"}

> <pdid>
PD000120

> <targets>
{}

> <classes>
{"antiproliferative agent",antiacne}

> <pubchem_cids>
{19347555,2266}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  7  5  0  0  0  0            999 V2000
    7.7000    1.1254    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
M  CHG  2   1   1   7  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16176

> <plate>
PLATE 002

> <well>
D4

> <supplier_cmpd_name>
Sodium butanoate

> <ctcr_id>
11566

> <supplier_cmpd_id>
T1393

> <smiles>
[Na+].CCCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SODIUM BUTYRATE",156-54-7,156547,"Sodium butanoate","Butyric acid sodium salt","Butanoic acid, sodium salt","Butyrate sodium","Butyric acid, sodium salt","Sodium n-butyrate","Sodium nbutyrate","Sodi
um propanecarboxylate","Butanoic acid sodium salt",sodium;butan,T1393}

> <pdid>
PD012187

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{5222465}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 O   0  0
   -1.2730   -8.2489    0.0000 C   0  0
   -1.2647   -9.7497    0.0000 C   0  0
    0.0380  -10.4933    0.0000 O   0  0
   -2.5598  -10.5064    0.0000 O   0  0
   -1.2806   -6.7489    0.0000 C   0  0
    0.0221   -7.4921    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16177

> <plate>
PLATE 002

> <well>
D5

> <supplier_cmpd_name>
Fenofibric acid

> <ctcr_id>
11088

> <supplier_cmpd_id>
T1402

> <smiles>
c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C)Cl

> <pd_targets>
{PPARA,FABP1,SLC22A12,FABP2,PPARG,CLCN1,NR1I2}

> <pathway_gtopdb>
{"Transcription factor","Auxiliary transport protein",Transporter,"Unclassified protein","Nuclear receptor","Fatty acid binding protein family","Electrochemical transporter","Nuclear hormone receptor 
subfamily 1","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group C","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group I",
"Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,"Ion channels","Nuclear hormone receptors","Fatty acid-binding proteins","SLC superfamily of solute carriers","Other ion channels","1C. Peroxisome proli
ferator-activated receptors","SLC22 family of organic cation and anion transporters","Chloride channels","1I. Vitamin D receptor-like receptors","Urate transporter","ClC family"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","SLC-mediated transmembrane transport","RNA Polymerase II Transcription","I
on channel transport","Post-translational protein modification","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Transport of bile salts and organic acids","metal ions and amine
 compounds","Triglyceride metabolism","Generic Transcription Pathway","Stimuli-sensing channels",SUMOylation,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","PPARA activates gene expression"
,"Organic cation/anion/zwitterion transport","Triglyceride catabolism","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Activation of gene expression by SREBF (SREBP)
","Organic anion transport","MECP2 regulates transcription factors","SUMOylation of intracellular receptors"}

> <broad_targets>
{CLCN1,PPARA}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"Fenofibric acid",42017-89-0,42017890,"Procetofenic acid","2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid","2(4(4Chlorobenzoyl)phenoxy)2methylpropanoic acid","2-(4-(4-chlorobenzoyl)phenoxy)-2-
methylpropanoic acid","2(4(4chlorobenzoyl)phenoxy)2methylpropanoic acid",Trilipix,"NSC 281318",C17H15ClO4,UNII-BGF9MN2HU1,UNIIBGF9MN2HU1,"LF 153",2-(4-(4-Chloroben,2(4(4Chloroben,T1402}

> <pdid>
PD001159

> <targets>
{MMP,PPAR¦Á}

> <classes>
{Metabolism,Proteases/Proteasome}

> <pubchem_cids>
{64929}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  2  0  0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6276    6.5001    0.0000 C   0  0
    3.1194    6.3435    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  5  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16178

> <plate>
PLATE 002

> <well>
D6

> <supplier_cmpd_name>
Stavudine

> <ctcr_id>
6699

> <supplier_cmpd_id>
T1404

> <smiles>
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O

> <pd_targets>
{BLM,POLB,CHRM1,ALB,"REVERSE TRANSCRIPTASE",POL,LMNA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Ac
etylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction",Metabolism,"Cell Cycle","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by GPCR","Metabolism of lipids",Mitotic,"Biological oxidations","Homology
 Directed Repair","Resolution of Abasic Sites (AP sites)","GPCR ligand binding","Metabolism of steroids","M Phase","Phase I - Functionalization of compounds","HDR through Homologous Recombination (HRR
) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Mitotic 
Metaphase and Anaphase","Ethanol oxidation","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Amine ligand-binding receptors","Recycling of bile acids and 
salts","Mitotic Anaphase","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand e
xchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{3056-17-5,3056175,sanilvudine,Zerit,"2',3'-Didehydro-3'-deoxythymidine","2',3'Didehydro3'deoxythymidine","Zerit Xr",BMY-27857,BMY27857,Estavudina,Stavudinum,"Stavudinum (INN-Latin)","Stavudinum (INNL
atin)","2',3'-Anhydrothymidine","2',3'Anhydrothymidine","Estavudina (INN-Spanish)","Estavudina (INNSpanish)",d4T,"Thymidine, 2',3'-didehydro-3'-deoxy-","Thymidine, 2',3'didehydro3'deoxy",3'-Deoxy,3'De
oxy,SAM002589948,SAM001246729,Prestw-1279,CPD000673569,CPD000058350,Stavudine}

> <pdid>
PD001676

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{18283}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16179

> <plate>
PLATE 002

> <well>
D7

> <supplier_cmpd_name>
Capecitabine

> <ctcr_id>
4821

> <supplier_cmpd_id>
T1408

> <smiles>
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2OC(C)C(O)C2O

> <pd_targets>
{TYMS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA synthesis inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Capecitabine-d11,Capecitabined11,158798-73-3,158798733,"Xeloda (Roche)",1132662-08-8,1132662088,"Ro 09-1978;Xeloda","Ro 091978;Xeloda",CHEMBL144071,SCHEMBL4939140,HMS3654E12,BCP29814,NSC712807,STL452
962,AKOS015895132,MCULE-5430397636,MCULE5430397636,NSC-712807,AK-72933,AK72933,AS-14678,AS14678,M142,AB0005278,FT-0601618,FT0601618,FT-066422,FT066422,712807,S1156,"NSC 712807",Capecitabine}

> <pdid>
PD000490

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage","Nucleoside Metabolic Inhibitor"}

> <pubchem_cids>
{400633}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -6.4897   -5.2632    0.0000 C   0  0
   -5.1922   -4.5109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -3.8869   -8.2595    0.0000 O   0  0
   -6.4847   -8.2644    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16180

> <plate>
PLATE 002

> <well>
D8

> <supplier_cmpd_name>
Gemfibrozil

> <ctcr_id>
1112

> <supplier_cmpd_id>
T1415

> <smiles>
Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1

> <pd_targets>
{CYP2C9,CYP2C8,FABP1,RORC,PPARA,TTR,CISD1,TSHR,SMN1,CYP1A2,SLCO1B1,SLCO1B3,SLCO2B1,SLC22A8}

> <pathway_gtopdb>
{Enzyme,"Auxiliary transport protein","Transcription factor","Secreted protein","Unclassified protein","Membrane receptor","Epigenetic regulator",Transporter,"Cytochrome P450","Fatty acid binding prot
ein family","Nuclear receptor","Family A G protein-coupled receptor",Reader,"Electrochemical transporter","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Peptide receptor (family A 
GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 1","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Nuclear horm
one receptor subfamily 1 group C","Glycohormone receptor","Tudor domain","Cytochrome P450 family 1A","SLC21/SLCO family of organic anion transporting polypeptides","SLC22 family of organic cation and 
anion transporters","Cytochrome P450 2C9","Cytochrome P450 2C8","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","Fatty acid-binding proteins","Nuclear hormone receptors",Transthyretin,"G protein-coupled receptors","SLC superfamily of solu
te carriers","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","1C. Peroxisome proliferator-activated receptors","Glycoprotein hormone receptors","CYP1 family","SLCO family o
f organic anion transporting polypeptides","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction",Disease,"Metabolism of RNA","Transport of small molecules","Biological oxidations","Metabolism of lipids","RNA Polymerase II Transcr
iption","Signaling by GPCR","Infectious disease","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Regulation of lipid metabolism by PPA
Ralpha","Generic Transcription Pathway","Metabolism of steroids","GPCR downstream signalling","Leishmania infection","snRNP Assembly","Transport of vitamins",nucleosides,"and related molecules","Trans
port of bile salts and organic acids","metal ions and amine compounds","Cytochrome P450 - arranged by substrate type","PPARA activates gene expression","Transcriptional regulation by RUNX3","Regulatio
n of cholesterol biosynthesis by SREBP (SREBF)","G alpha (i) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Transport of organic anions","Organic ca
tion/anion/zwitterion transport",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Activation of gene expression by SREBF (SREBP)","Visual phototransduction","Anti-inflammatory respons
e favouring Leishmania parasite infection","Recycling of bile acids and salts","Organic anion transport","CYP2E1 reactions","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated a
nti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{LPL,PPARA,SLCO1B1,SLCO1B3,SLCO2B1}

> <broad_moa>
{"lipoprotein lipase activator"}

> <synonyms>
{RESTW21,gemfibrozil,25812-30-0,25812300,"5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid","5(2,5Dimethylphenoxy)2,2dimethylpentanoic acid",Lopid,Jezil,Lipur,CI-719,CI719,Clearol,Gemfibrozilo,Gemfi
brozilum,Gen-Fibro,GenFibro,"2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid","2,2Dimethyl5(2,5xylyloxy)valeric acid","Pentanoic acid",5-(2,5(2,5-dimethylphenoxy)-2,5dimethylphenoxy)2,2-dimethyl-,2dimethyl,
T1415,SAM002564211,1500313,Prestw-214,Gemfibrozil,CPD000058393,GEMFIBROZIL}

> <pdid>
PD002321

> <targets>
{Cytochrome P450,PPAR}

> <classes>
{antihyperlipoproteinemic,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3463}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 20  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6276    6.5001    0.0000 N   0  0
    3.1202    6.3434    0.0000 N   0  3
    4.6120    6.1868    0.0000 N   0  5
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0238    7.8689    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14  5  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18  2  1  0
 18 19  2  0
M  CHG  2   9   1  10  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16181

> <plate>
PLATE 002

> <well>
D9

> <supplier_cmpd_name>
Zidovudine

> <ctcr_id>
6679

> <supplier_cmpd_id>
T1416

> <smiles>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O

> <pd_targets>
{PMP22,LMNA,BLM,POL,TK1,"REVERSE TRANSCRIPTASE",ALB,PKM,TMK,TERT}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Secreted protein",Hydrolase,Protease,Transferase,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair","Nervous system development",Mitotic,"DNA Double-Strand Break Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Hom
ology Directed Repair","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","N
uclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange",Metabo
lism,"Metabolism of lipids","Metabolism of carbohydrates","Chromosome Maintenance","Mitotic G1 phase and G1/S transition","Metabolism of steroids","Glucose metabolism","Telomere Maintenance","G1/S Tra
nsition","Bile acid and bile salt metabolism",Glycolysis,"Extension of Telomeres","G1/S-Specific Transcription","Recycling of bile acids and salts","Telomere Extension By Telomerase"}

> <broad_targets>
{TERT}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{zidovudine,Azidothymidine,30516-87-1,3'-Azido-3'-deoxythymidine,Retrovir,AZT,"Thymidine, 3'-azido-3'-deoxy-",Zidovudinum,"ZIDOVUDINE (AZT)","Compound S",Trizivir,Zidovudina,"BW A509U",zidovudin,BWA50
9U,ZDV,UNII-4B9XT59T7S,Aztec,BW-A509U,BW-A-509U,MFCD00006536,CHEMBL129,MLS000028548,4B9XT59T7S,CHEBI:10110,3'-Deoxy-3'-azidothymidine,"NSC 602670","Azidothymidine (AZT)",NCGC00023945-05,"Zidovudinum (
Latin)",SMR000058351,"Zidovudina (Spanish)",DSSTox_CID_127,DSSTox_RID_75386,DSSTox_GSID_20127,Propolis+AZT,"3'-Azido-2',3'-Dideoxythymidine",DRG-0004,Retrovir(TM),"AZT & Li & EPO","Retrovir (TN)","CCR
IS 105","Cpd S","Intron A & AZT","HSDB 6515","Racemic Liposomal AZT","Liposomal AZT-SN-1","Liposomal AZT-SN-3","Zidovudine+PRO 140",PC-SOD+AZT,"AZT & srCD4","AZT & rIFN.alpha.2","AZT & rsT4","rIFN-bet
a seron & AZT","3'-Azido-3'-deoxythymidine (AIDS)","AZT & EPO","AZT & GM-CSF","AZT & HPA","AZT & sCD4","AZT & SST",zudovidine,"AZT & Li & GM-CSF","AZT+PRO 140","Met-SDF-1.beta. & AZT","AZT & Li & IL-1
","AZT & Li & IL-6","AZT & IL-1","AZT & IL-2","AZT & IL-6","AZT & Interferon-.alpha.-2","AZT & Concanavalin A (ConA)","AZT & Lymphoblastoid Interferon","AZT & PM-19","Met-SDF-1.beta. & Zidovudine",4lh
m,NSC-602670,"AZT & rsCD4 & rIFN.alpha.A","3'-azido-3'-deoxythymidine, AZT","DS-4152 & AZT","AZT & Colony-stimulating factor 2","AZT & NP (from PHCA or HSA)","1-(3-Azido-2,3-dideoxy-beta-D-ribofuranos
yl)thymine",3''-azido-thymidine,"K7 (P Ti2 W10 O40)","Zidovudine (USAN:USP:INN:BAN:JAN)","Zidovudine & IFNL1","Zidovudine & IFNL2","Zidovudine & IFNL3","Zidovudine (Retrovir)",COMPOUND-S,3&prime;-Azid
o-3&prime;-deoxythymidine,Spectrum_001348,"AZT & CD4(178)-PE 40","AZT & IFN.alpha.","Zidovudine & IL-29","Zidovudine & IL-28A","Zidovudine & IL-28B","AZT & Interleukin 29",Opera_ID_1602,Prestwick3_000
333,Spectrum2_000927,Spectrum3_001507,Spectrum4_000332,Spectrum5_001101,3'azido-3'deoxythymidine,"3'-Azido-3'-deoxythymidine & Erythropoietin","3'-Azido-3'-deoxythymidine & Sho-Saiko-To","Azidothymidi
ne; Zidovudine","Interferon AD + 3'-azido-3'-deoxythymidine","AZT & Interleukin 28A","AZT & Interleukin 28B","3'-Azido-3'-deoxythymidine & Concanavalin A","3'-Azido-3'-deoxythymidine & Interleukin-1",
"3'-Azido-3'-deoxythymidine & Interleukin-2","3'-Azido-3'-deoxythymidine & Interleukin-6",3'-azido3'-deoxythymidine,"AZT & IFNL1","AZT & IFNL2","AZT & IFNL3","AZT & Interferon lambda-1","AZT & Interfe
ron lambda-2","AZT & Interferon lambda-3",3''-Deoxy-3-azidothymidine,BSPBio_000365,BSPBio_003153,KBioGR_000703,KBioSS_001828,MLS001055351,MLS001076358,MLS002153202,MLS002222249,"Zidovudine & Interleuk
in 29",DivK1c_000524,SPECTRUM1502109,3'-deoxy-3'-azido-thymidine,SPBio_000834,"Zidovudine & Interleukin 28A","Zidovudine & Interleukin 28B","AZT & IL-28A","AZT & IL-28B",BPBio1_000403,GTPL4825,"Zidovu
dine (JP17/USP/INN)","3'-Azido-3'-deoxythymidine & Lithium & Erythropoietin","3'-Azido-3'-deoxythymidine & Lithium & Interleukin-1","3'-Azido-3'-deoxythymidine & Lithium & Interleukin-6","3'-Azido-3'-
deoxythymidine & Lymphoblastoid Interferon",DTXSID8020127,SCHEMBL14615088,"SN-1-dipalmitoylglycerophospho-AZT (in a lipid vesicle)","SN-3-dipalmitoylglycerophospho-AZT (in a lipid vesicle)","AZT & IL-
29",HMS501K06,KBio1_000524,KBio2_001828,KBio2_004396,KBio2_006964,KBio3_002653,"3'-Azido-3'-deoxythymidine & Heteropolyoxotungstate PM-19","racemic-dipalmitoylglycerophospho-AZT (in a lipid vesicle)",
3''-Azido-3''-deoxy-thymidine,NINDS_000524,"Zidovudine & Interferon lambda-1","Zidovudine & Interferon lambda-2","Zidovudine & Interferon lambda-3",HMS1921J20,HMS2090G11,HMS2092D06,HMS2096C07,HMS2234K
17,HMS3259H17,HMS3713C07,Pharmakon1600-01502109,ZINC3779042,3''azido-2''3''-dideoxythymidine,Tox21_110062,Tox21_110894,Tox21_202203,Tox21_300578,ANW-26899,BBL033764,BDBM50002692,CCG-39924,CZ0012,NSC75
8185,STK801891,AKOS005622576,AKOS015842610,Tox21_110062_1,"3''-azido-2'',3''-dideoxythymidine",DB00495,MCULE-8664408343,NC00666,NSC-758185,IDI1_000524,NCGC00014918-01,NCGC00023945-03,NCGC00023945-04,N
CGC00023945-06,NCGC00023945-07,NCGC00023945-08,NCGC00023945-09,NCGC00023945-10,NCGC00023945-12,NCGC00023945-13,NCGC00023945-25,NCGC00178237-01,NCGC00178237-02,NCGC00254276-01,NCGC00259752-01,AS-13019,
SBI-0051731.P002,AB0012841,"Propolis & Thymidine, 3'-azido-3'-deoxy-",S2579,SW198799-2,EN300-52518,"3'-Azido-3'-deoxythymidine, >=98 (HPLC)",C07210,D00413,J10271,W-5037,"3'-Azido-3'deoxythymidine & In
terferon .alpha.","3'-Azido-3'-deoxythymidine, >=99.0 (HPLC)",Q198504,SR-01000000098,SR-05000001587,J-700147,SR-01000000098-3,SR-05000001587-1,BRD-K72903603-001-04-6,BRD-K72903603-001-14-5,Z1723414428
,"Zidovudine, European Pharmacopoeia (EP) Reference Standard","3'-Azido-3'-deoxythymidine & Recombinant Interferon-.alpha.-2","Zidovudine, United States Pharmacopeia (USP) Reference Standard","3'-Azid
o-3'-deoxythymidine & CD4-Pseudomonas exotoxin A hybrid","Beta interferon(rIFN-beta seron) & 3'-Azido-3'-deoxythymidine(AZT)","Lecithinized superoxide dismutase & Thymidine, 3'-azido-3'-deoxy-","3'-Az
ido-2',3'-dideoxythymidine & sCD4(soluble recombinant protein)","Sulfated polysaccharide-peptidoglycan DS-4152 & 3'-Azido-3'-deoxythymidine","Thymidine, 3'-azido-3'-deoxy- & PRO 140 (Anti-CCR5 monoclo
nal antibody)","Zidovudine, Pharmaceutical Secondary Standard; Certified Reference Material","4-(4-Azido-5-hydroxy-tetrahydro-furan-2-yl)-5-methyl-3H-pyrazine-2,6-dione",146426-54-2,T1416,SAM002548971
,1502109,Prestw-333,Zidovudine,CPD000058351,"Zidovudine, AZT"}

> <pdid>
PD001380

> <targets>
{CRISPR/Cas9,HIV}

> <classes>
{RT transferase inhibitor,antiviral,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{35370}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 21  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16182

> <plate>
PLATE 002

> <well>
D10

> <supplier_cmpd_name>
Trifluridine

> <ctcr_id>
1008

> <supplier_cmpd_id>
T1428

> <smiles>
OC[C@H]1OC(C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F

> <pd_targets>
{ALOX12,TMK,LMNA,UL23,AMPC,LMP1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein",Transferase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","2.1.1.- Methyltransferases",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Biosynthesis of DPA-derived SPMs",
"Mitotic Metaphase and Anaphase","G1/S Transition","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","G1/S-Specific Transcription","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{NCGC00166323-01,NCGC0016632301,Spectrum_001560,Spectrum001560,Spectrum-001560,"Spectrum 001560",SpecPlus_000960,SpecPlus000960,SpecPlus-000960,"SpecPlus 000960",Prestwick3_001056,Prestwick3001056,Pre
stwick3-001056,"Prestwick3 001056",Spectrum3_001653,Spectrum3001653,Spectrum3-001653,"Spectrum3 001653",Spectrum4_000617,Spectrum4000617,Spectrum4-000617,"Spectrum4 000617",Spectrum5_001542,Spectrum50
01542,Spectrum5-001542,"Spectrum5 001542",BSPBio_001012,BSPBio001012,BSPBio-001012,"BSPBio 001012",BSPBio_003405,BSPBio003405,BSPBio-003405,"BSPBio 003405",KBioGR_001174,KBioGR001174,KBioGR-001174,"KB
ioGR 001174",KBioSS_002040,KBioSS002040,KBioSS-002040,"KBioSS 002040",MLS002154131,DivK1c_007056,DivK1c007056,DivK1c-007056,"DivK1c 007056",SPECTRUM1504183,BPBio1_001114,BPBio1001114,BPBio1-001114,"BP
Bio1 001114",CHEBI:95193,T1428,1504183,Trifluridine,TRIFLURIDINE}

> <pdid>
PD001241

> <targets>
{}

> <classes>
{"antiviral (opthalmic)"}

> <pubchem_cids>
{6708818}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 27  0  0  0  0            999 V2000
    8.8990   -2.2487    0.0000 H   0  3
    6.3990   -2.2487    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    1.3038   -8.2467    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27  5  1  0
 27 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16183

> <plate>
PLATE 002

> <well>
D11

> <supplier_cmpd_name>
Lomefloxacin

> <ctcr_id>
314

> <supplier_cmpd_id>
T1444

> <smiles>
[H+].[Cl-].CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12

> <pd_targets>
{KDM4E,ALDH1A1,HSD17B10,HPGD,NFO,PMP22,PARC,GYRA,TOP2A,GYRB,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Membrane receptor",Eraser,Oxidoreductase,Hydrolase,Isomerase,"Family A G protein-coupled receptor","Lysine demethylase","Small molecule receptor 
(family A GPCR)","Jumonji domain-containing","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","G protein-coupled receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","Acetylcholine rece
ptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Cell Cycle","Signal Transduction","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Nervous system development",Mitotic,"
Signaling by GPCR","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","
Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"Lomefloxacin hydrochloride",98079-52-8,98079528,Maxaquin,"Lomefloxacin HCl",Okacyn,Bareon,Uniquin,Ny-198,Ny198,SC-47111,SC47111,"Lomefloxacin (hydrochloride)",MFCD00214312,CHEBI:6518,"Lomefloxacin h
ydrochloride (Maxaquin)",Mazaquin,DSSTox_CID_25527,DSSToxCID25527,DSSTox-CID-25527,"DSSTox CID 25527",T1625,T1444,1502037,Prestw-238,Lomefloxacin,"LOMEFLOXACIN HYDROCHLORIDE"}

> <pdid>
PD009609

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{68624,57516048}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 N   0  0
   -2.6053    7.5009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16184

> <plate>
PLATE 002

> <well>
E2

> <supplier_cmpd_name>
Levofloxacin Hemihydrate

> <ctcr_id>
3987

> <supplier_cmpd_id>
T1451

> <smiles>
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O

> <pd_targets>
{GYRA,POLB,SKA,KDM4E,RCE1,SLC47A1,PARC,PARE,GYRB,HSD17B10,ALDH1A1,HPGD,ALB,STE24,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,TOP2A,CHRM1
}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Isomerase,Kinase,Eraser,Protease,"Electrochemical transporter","Lysine demethylase","Metallo protease","SLC superfamily of solute carriers","Jumonji domain-c
ontaining","Metallo protease unclassified clan","SLC47 family of multidrug and toxin extrusion transporters","Metallo protease M79 family","Secreted protein","Ion channel",Oxidoreductase,"Ligand-gated
 ion channel","GABA-A receptor","Serine protease","Metallo protease MAE clan","Serine protease PA clan","Metallo protease M48A subfamily","Serine protease S1A subfamily","Membrane receptor","Family A 
G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","1.14.11.- Histone demethylases","M-: Metallo (M) Peptidases","SLC47 family of mul
tidrug and toxin extrusion transporters","M79: Prenyl protease 2","Eicosanoid turnover","DNA topoisomerases","Prostaglandin synthases",Receptors,"G protein-coupled receptors","Acetylcholine receptors 
(muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Transport of small molecules","Base Excision Repair","MAPK family signaling cascades","SLC-mediated transmembrane transport","Resolution of Abasic Sites (AP sites)
","MAPK1/MAPK3 signaling","Transport of bile salts and organic acids","metal ions and amine compounds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RAF/MAP kinase ca
scade","PCNA-Dependent Long Patch Base Excision Repair","RAS processing",Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids",Mitotic,"Bra
nched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Mitotic G1 phase and G1/S transition
","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","G0 and Early G1","Biosynthesis of D-series resolvins","Recycling of bile acids and salts","Transcription 
of E2F targets under negative control by DREAM complex","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine rece
ptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{S-(-)-Ofloxacin,S()Ofloxacin,"CCRIS 4074",LEVOFLOXACIN,100986-85-4,100986854,Levaquin,Quixin,Iquix,Cravit,(-)-Ofloxacin,()Ofloxacin,"Ofloxacin S-(-)-form","Ofloxacin S()form",Levofloxacine,(S)-Ofloxa
cin,(S)Ofloxacin,Tavanic,Levofloxacino,Levofloxacinum,Oftaquix,L-Ofloxacin,LOfloxacin,Floxacin,DR-3355,DR3355,"Levofloxacin hydra",T0902,T1451,SAM001246758,1504260,Ofloxacin,"Levofloxacin Hemihydrate"
,CPD000466387}

> <pdid>
PD001207

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{149096,6956357}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 O   0  0
    5.1253   -4.3743    0.0000 C   0  0
    6.5937   -4.6845    0.0000 C   0  0
    7.0600   -6.1102    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 14 16  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16185

> <plate>
PLATE 002

> <well>
E3

> <supplier_cmpd_name>
Aciclovir

> <ctcr_id>
11095

> <supplier_cmpd_id>
T1454

> <smiles>
c12c(ncn1COCCO)c(=O)[nH]c(n2)N

> <pd_targets>
{PUNA,HBB,TK1,HSD17B10,PNP,TSHR,USP2,BLM,RECQL}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Membrane receptor",Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Protease,"Peptide receptor (family A GPCR)","Cysteine protease","Glycohormone receptor",
"Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"2.4.2.1 Purine-nucleoside phosphorylase","G protein-coupled receptors","Peptidases and proteinases","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-s
pecific protease"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,Disease,"Gene expression (Transcription)","DNA Repair","Innate Immune System",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of nucleotides","
Infectious disease","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Neutrophil degranulation","Mitotic G1 phase and G1/S transition","Branched-chain amino acid catabolism","Nucleob
ase catabolism","Leishmania infection","Generic Transcription Pathway","Homology Directed Repair","G1/S Transition","Purine catabolism","Leishmania parasite growth and survival","Transcriptional Regul
ation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S-Specific Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Regulat
ion of TP53 Activity","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and
 Strand Exchange","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acyclovir & Pluronic F-68","Acyclovir & Pluronic F68",Cyclovir,Poviral,Sitavir,acyclovir,Aciclovir,Acycloguanosine,59277-89-3,59277893,Zovirax,Vipral,Virorax,Wellcome-248U,Wellcome248U,9-((2-Hydroxy
ethoxy)methyl)guanine,9((2Hydroxyethoxy)methyl)guanine,Aciclovirum,Zovir,2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one,2Amino9((2hydroxyethoxy)methyl)1Hpurin6(9H)one,T1454}

> <pdid>
PD000980

> <targets>
{"DNA synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135398513}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 35 36  0  0  1  0            999 V2000
    7.9258    0.6940    0.0000 C   0  0
    7.9112   -0.8059    0.0000 C   0  0  2  0  0  0
    9.2031   -1.5682    0.0000 O   0  0
    6.6039   -1.5432    0.0000 C   0  0  2  0  0  0
    6.5893   -3.0431    0.0000 C   0  0
    5.3200   -0.7861    0.0000 C   0  0  2  0  0  0
    4.5654    0.5102    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.5909    6.0055    0.0000 O   0  0
   -5.1894    6.0109    0.0000 O   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4855    8.2648    0.0000 C   0  0
   -6.4834    9.7656    0.0000 C   0  0
   -7.7816   10.5187    0.0000 C   0  0
   -7.7794   12.0195    0.0000 C   0  0
   -9.0776   12.7726    0.0000 C   0  0
   -9.0755   14.2734    0.0000 C   0  0
  -10.3737   15.0265    0.0000 C   0  0
  -10.3716   16.5273    0.0000 C   0  0
   -9.0713   17.2751    0.0000 O   0  0
  -11.6691   17.2800    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  6  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 13 32  1  0
 32 33  1  1
 32 34  1  0
 34 10  1  0
 34 35  1  1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16186

> <plate>
PLATE 002

> <well>
E4

> <supplier_cmpd_name>
Mupirocin

> <ctcr_id>
3803

> <supplier_cmpd_id>
T1465

> <smiles>
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O

> <pd_targets>
{ILES,IARS1,SKA}

> <pathway_gtopdb>
{Enzyme,Ligase,Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins",Translation,"tRNA Aminoacylation","Cytosolic tRNA aminoacylation"}

> <broad_targets>
{}

> <broad_moa>
{"isoleucyl-tRNA synthetase inhibitor"}

> <synonyms>
{"Mupirocinum (Latin)","Mupirocina (Spanish)",Mupirocin,12650-69-0,"Pseudomonic acid",Bactroban,Mupirocine,Centany,"Pseudomonic acid A",Mupirocina,Mupirocinum,"BRL 4910A",BRL-4910A,UNII-D0GX863OA5,"Ba
ctroban (TN)",CHEMBL719,CHEBI:7025,D0GX863OA5,MRC,Bactoderm,"6-Chloro-2,4-dimethoxy pyrimidine",MFCD01711620,NCGC00164554-03,Plasimine,"mupirocin calcium salt","Mupirocine (French)","Bactroban Ointmen
t",BRL-4910F,80558-54-9,"Centany (TN)","trans-Pseudomonic acid","Mupirocin Neo-Sensitabs","Mupirocin (USP/INN)",SR-05000001947,115074-43-6,1jzs,"Mupirocin (USAN:USP:INN:BAN)","Mupirocin,(S)","mupiroci
n lithium salt",CPD000471888,73346-79-9,SCHEMBL3291,DSSTox_CID_26438,DSSTox_RID_81614,DSSTox_GSID_46438,MLS001074711,BIDD:GT0320,"Mupirocin, Pseudomonic Acid A",cid_446596,SCHEMBL1027618,"Pseudomonic 
acid A lithium salt",DTXSID0046438,CHEBI:94519,GTPL10916,AOB6353,HMS2234E20,HMS3259L05,HMS3712K03,Pharmakon1600-01505706,HY-B0958,ZINC4102194,Tox21_112183,BDBM50290686,MFCD11977847,NSC759182,NSC815348
,AKOS015994756,"Mupirocin, >=92 (HPLC), powder",CCG-213522,DB00410,KS-5137,NC00620,NSC-759182,NSC-815348,NCGC00164554-05,NCGC00164554-06,AS-11580,SMR000471888,SBI-0206892.P001,AB0010371,CAS-12650-69-0
,M2955,S4297,C11758,D01076,M-8680,AB01563109_01,"Mupirocin, Antibiotic for Culture Media Use Only",Q413578,SR-05000001947-1,SR-05000001947-2,BRD-K15262564-001-06-9,"Mupirocin, United States Pharmacope
ia (USP) Reference Standard",T1465,SAM002589979,1505706,MUPIROCIN}

> <pdid>
PD000326

> <targets>
{Antibiotic,Bacterial}

> <classes>
{isoleucyl-tRNA synthetase inhibitor,antimycoplasmal,antibacterial,Anti-infection}

> <pubchem_cids>
{446596}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 46 53  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0185    7.4950    0.0000 O   0  0
   -1.2780    8.2495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2728    9.7502    0.0000 C   0  0
   -0.0577   10.6078    0.0000 S   0  0
   -0.5185   12.0353    0.0000 C   0  0
   -2.0185   12.0381    0.0000 C   0  0
   -2.4847   10.6123    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 13 17  1  6
 17 18  2  0
 14 19  1  0
 19 20  1  1
 21 20  1  1
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  6
 28 23  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 21  1  0
 31 32  1  6
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  2  0
 19 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  2  0
 44 45  1  0
 45 46  2  0
 46 12  1  0
 46 38  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16187

> <plate>
PLATE 002

> <well>
E5

> <supplier_cmpd_name>
Teniposide

> <ctcr_id>
7956

> <supplier_cmpd_id>
T1523

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5COC(O[C@H]5[C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27

> <pd_targets>
{TOP2A,TOP2B,ABCC4,ABCC3,RORC,NCOA3,GAA,ATM}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Epigenetic regulator",Isomerase,"Primary active transporter","Nuclear receptor",Writer,Hydrolase,Kinase,"ATP-binding cassette","Nuclear hormone receptor sub
family 1","Histone acetyltransferase","Protein Kinase","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","SRC family","Atypical protein kinase group","Nuclear hormone receptor subfamily 
1 group F member 3","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","DNA topoisomerases","Nuclear hormone receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","
ABCC subfamily","1F. Retinoic acid-related orphans","2.3.1.48 Histone acetyltransferases (HATs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Cell Cycle","Gene expression (Transcription)",Disease,"Platelet activation","signaling and aggregation","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Diseas
es of metabolism","Cell Cycle Checkpoints","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Regulation of
 lipid metabolism by PPARalpha","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Platelet degranulation","Bile acid and bile salt metabolism","G0 and Early G1","Transcriptional reg
ulation by RUNX3","PPARA activates gene expression","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Recycling of bile acids and salts","Transcription of E2F targets under negat
ive control by DREAM complex","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradati
on of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{teniposide,Teniposido,Teniposidum,"Teniposidum (INN-Latin)","Teniposidum (INNLatin)","Teniposido (INN-Spanish)","Teniposido (INNSpanish)","HSDB 6546","NSC 122819",NSC-122819,NSC122819,"4'-Demethylepi
podophyllotoxin-beta-D-thenylidene glucoside","4'DemethylepipodophyllotoxinbetaDthenylidene glucoside",SCHEMBL94844,CHEBI:75988}

> <pdid>
PD001289

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{34698}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 12  0  0  0  0            999 V2000
    7.6894   -2.2554    0.0000 Na  0  3
    2.5909   -6.0056    0.0000 O   0  5
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16188

> <plate>
PLATE 002

> <well>
E6

> <supplier_cmpd_name>
Sodium Phenylbutyrate

> <ctcr_id>
3284

> <supplier_cmpd_id>
T1535

> <smiles>
[Na+].[O-]C(=O)CCCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHENYLBUTYRAT,"Sodium 4-phenylbutyrate","Sodium 4phenylbutyrate","SODIUM PHENYLBUTYRATE",1716-12-7,1716127,"sodium 4-phenylbutanoate","sodium 4phenylbutanoate",Buphenyl,TriButyrate,Ammonaps,"Benzeneb
utanoic acid, sodium salt",sodium;4-phenylbutanoate,sodium;4phenylbutanoate,4PBA,"4-Phenylbutyric Acid Sodium Salt","4Phenylbutyric Acid Sodium Salt","4-phenylbutyric aci","4phenylbutyric aci",T1535,S
4125,1300040,"Sodium Phenylbutyrate",4-Phenylbutyrate}

> <pdid>

> <targets>
{HDAC}

> <classes>
{antihyperammonemic,"DNA Damage"}

> <pubchem_cids>
{5258}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16189

> <plate>
PLATE 002

> <well>
E7

> <supplier_cmpd_name>
8-Methoxypsoralen

> <ctcr_id>
1812

> <supplier_cmpd_id>
T1548

> <smiles>
COc1c2occc2cc3C=CC(=O)Oc13

> <pd_targets>
{CYP3A4,CYP2A13,MAOA,CYP2A6,ACHE,TSHR,CYP2C19,MAPK1,CYP2D6,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor",Kinase,Protease,"Cytochrome P450 family 3","Cytochrome P450 family 2","Peptide receptor (fa
mily A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3A","Cytochrome P450 family 2A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2A6","Cytochrome P450 2C19","CMGC protein kinase MAPK family","C
ytochrome P450 2D6","Metallo protease M34 family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catecholamine turnover","Acetylcholine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP3 family","CYP2 family: drug metabolising subset","Glyco
protein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Metabolism of lipids","Biological oxidations","Infectious disease","Innate Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Fu
nctionalization of compounds","Phospholipid metabolism","Leishmania infection","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Biosynthesis of DHA-derived SPMs","Cytochrome P45
0 - arranged by substrate type","Amine Oxidase reactions","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of ant
hrax toxins","Biosynthesis of maresins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasi
te infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A1,CYP1A2,CYP2A13,CYP2A6,CYP3A4}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{8MO,methoxsalen,8-Methoxypsoralen,8Methoxypsoralen,298-81-7,298817,XANTHOTOXIN,Ammoidin,Meladinine,Xanthotoxine,8-MOP,8MOP,Meloxine,Oxsoralen,"9-Methoxy-7H-furo(3,2-g)chromen-7-one","9Methoxy7Hfuro(3
,2g)chromen7one",Meladinin,Oxypsoralen,Puvalen,Meladoxen,Ammodin,Uvadex,Methoxa-Dome,MethoxaDome,8-Methoxypsoralene,8Methoxypsoralene,Ox,T1548,45923,NSC45923,SAM002548974,1500400,"NSC 45923
NSC 45923",Methoxsalen,CPD000071170,METHOXSALEN}

> <pdid>
PD001860

> <targets>
{Cytochrome P450}

> <classes>
{DNA photoadsorption,pigmentation agent,antipsoriatic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4114}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16190

> <plate>
PLATE 002

> <well>
E8

> <supplier_cmpd_name>
Resveratrol

> <ctcr_id>
2636

> <supplier_cmpd_id>
T1558

> <smiles>
Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2

> <pd_targets>
{MAOB,APP,CYP1B1,RELA,DPP4,CYP19A1,CA2,CA4,KDM4E,STK33,TYR,POLB,MAL12,MAPT,RORC,ALDH1A1,HPGD,TP53,HTT,GFER,MAOA,NQO2,PTGS2,PTGS1,CA6,CA12,CA7,CA15,SIRT1,TTR,CA3,CA14,LMNA,RAB9A,SMN1,HIF1A,BLM,CYP3A4,H
SD17B10,KMT2A,MEN1,AKR1B1,ADRA1D,VACV_BRZ_SERRO2_026,PPO2,CA5B,CA13,AMPC,GAA,PRKCZ,NPC1,PAK1,PPARG,AHR,CA9,CA5A,CA1,PMP22,KDM1A,PYK,NFKB1,NFKB2,CYP1A1,PIK3CB,TRPA1,MTOR,PIK3CA,NOS2,SLC6A2,CYP2C19,ABCB
1,ODC1,CYP1A2,CYP2C9,ABL1,BCR,MYC,ESR1,TERT,NFE2L2,ALOX5,CBR1,AKT1,YARS1,CYP2D6,LEF,THPO,ALOX15,PKM,USP2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Secreted protein","Other nuclear protein",Transporter,"Ion channel",Oxidored
uctase,"Cytochrome P450",Protease,Lyase,Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Electrochemical transporter","P
rimary active transporter",Ligase,"Cytochrome P450 family 1","Serine protease","Cytochrome P450 family 19","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Histone deacety
lase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","SLC superfamily of solute carrie
rs","Cytochrome P450 family 2","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 1B","Serine protease SC clan","Cytochrome P450 family 19A","Jumonji domain-containi
ng","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","HDAC class III","Tudor domain","Cytochrome P450 family 3A","Monoamine receptor","AGC protein kinase group","STE protein 
kinase group","Nuclear hormone receptor subfamily 1 group C","Lysine-specific demethylase","Cytochrome P450 family 1A","Atypical protein kinase group","SLC06 neurotransmitter transporter family","Cyto
chrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 1B1","Serine protease S9B subfamily","Cytochrome P450 19A1","CAMK protein kinase unique family",
"Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenergic receptor","AGC protein kinase PKC family","STE protein kinase STE20 family","Nuclear hormone receptor subfamil
y 1 group C member 3","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Atypical protein kinase BCR family","Nuclear hormone receptor subfamily 
3 group A member 1","AGC protein kinase AKT family","AGC protein kinase PKC iota subfamily","STE protein kinase PAKA subfamily","Atypical protein kinase FRAP subfamily","Metallo protease","Cysteine pr
otease","Cytochrome P450 family 2D","Metallo protease MAE clan","Cysteine protease CA clan","Cytochrome P450 2D6","Metallo protease M34 family","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Catecholamine turnover","Cytochrome P450","Peptidases and proteinases","Carbonic anhydrases","Chromatin modifying enzymes","Kina
ses (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Eicosanoid turnover",Transthyretin,"G protein-coupled receptors","3.2.1.- Glycosidases","SLC superfamily of solute carriers","A
ryl hydrocarbon receptor","Voltage-gated ion channels","L-Arginine turnover","ATP-binding cassette transporter family","Carboxylases and decarboxylases","Transcription factors","CYP1 family","SC: Seri
ne (S) Peptidases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","Prostaglandin
 synthases",Cyclooxygenase,"3.5.1.- Histone deacetylases (HDACs)","CYP3 family",Adrenoceptors,"AGC: Containing PKA",PKG,"PKC families","SLC65 NPC-type cholesterol transporters","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","1C. Peroxisome proliferator-activated receptors","Lipid modifying kinases","Transient Receptor Potential channels",Atypical,"Nitric oxide synthases","SLC
6 neurotransmitter transporter family","CYP2 family: drug metabolising subset","ABCB subfamily",Decarboxylases,"Steroid hormone receptors","Basic leucine zipper domain TFs",Lipoxygenases,"S9: Prolyl o
ligopeptidase","CAMK-unique family","Protein kinase C (PKC) family","STE20 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Monoamine transporter subfamily","3A. Estrogen receptors","Akt (Protein kinase B","PKB) family","Iota subfamily","PAKA subfamily","FRAP subfamily","2.7.1.40 Pyruvate kinases","CA: Cysteine (C) Pep
tidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of proteins","Transport of small molecules","DNA Repair","Neuronal System","Gene expression (Transcription)","Cell Cycle","Protein localization","Signal Transdu
ction","Metabolism of RNA","Cellular responses to external stimuli",Disease,"Developmental Biology","Biological oxidations","Innate Immune System","Peptide hormone metabolism","O2/CO2 exchange in eryt
hrocytes","Metabolism of amino acids and derivatives","Base Excision Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids","Cell Cycle Checkpoints","
Mitochondrial protein import","Reversible hydration of carbon dioxide","Signaling by GPCR",Mitotic,"Signaling by Rho GTPases","Metabolism of non-coding RNA","Cellular responses to stress","DNA Double-
Strand Break Repair","Diseases of metabolism","Signaling by Nuclear Receptors","Plasma lipoprotein assembly",remodeling,"and clearance","Nervous system development","Cytokine Signaling in Immune syste
m","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Ion channel transport","Diseases of signal transduction by growth factor receptors and second messengers","I
nfectious disease","Disorders of transmembrane transporters","Abacavir transport and metabolism","Chromosome Maintenance",Translation,"Phase I - Functionalization of compounds","Toll-like Receptor Cas
cades","Incretin synthesis",secretion,"and inactivation","Erythrocytes take up carbon dioxide and release oxygen","Melanin biosynthesis","Resolution of Abasic Sites (AP sites)","Neurotransmitter recep
tors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Fatty acid metabolism","GPCR downs
tream signalling","M Phase","Rho GTPase cycle","snRNP Assembly","Cellular response to hypoxia","Homology Directed Repair","Branched-chain amino acid catabolism","Metabolism of steroids","GPCR ligand b
inding","Diseases of carbohydrate metabolism","ESR-mediated signaling","Plasma lipoprotein clearance","Axon guidance","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell my
elination","PIP3 activates AKT signaling","Signaling by Insulin receptor","Stimuli-sensing channels","Signaling by FGFR in disease","Infection with Mycobacterium tuberculosis","SLC transporter disorde
rs","Abacavir transmembrane transport","Metabolism of polyamines","Mitotic G1 phase and G1/S transition","Telomere Maintenance","tRNA Aminoacylation","Amine Oxidase reactions","Toll Like Receptor 5 (T
LR5) Cascade","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Tran
scriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","FOXO-mediated transcription","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","RHOBTB
 GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones"
,"Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Extra-nuclear estrogen signaling","LDL clearance","EPH-Ephrin signaling","Regulation of gene expression by Hypoxia-inducible Factor
","Interleukin-12 family signaling","PTEN Regulation","Insulin receptor signalling cascade","TRP channels","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Response of Mtb to phag
ocytosis","Defective SLC6A2 causes orthostatic intolerance (OI)","Regulation of ornithine decarboxylase (ODC)","G0 and Early G1","Transcriptional regulation by RUNX1","Extension of Telomeres","Cytosol
ic tRNA aminoacylation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 cascade initiated on plasma membrane","Endogenous sterols","PCNA-Dependent Long Patch Base Exc
ision Repair","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of MEC
P2 expression and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regulation of FOXO transcriptional activity by acetylation","Visual phototransductio
n","Mitotic Anaphase","RHOBTB3 ATPase cycle","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Pregnenolone biosynthesis","Amine ligand-binding receptors","Glycogen storage dise
ase type II (GAA)","Estrogen-stimulated signaling through PRKCZ","EPHB-mediated forward signaling","MECP2 regulates transcription factors","Interleukin-12 signaling","Regulation of PTEN gene transcrip
tion",Xenobiotics,"IRS-mediated signalling","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Suppression of phagosomal maturation","Transcription of E2F targets under negative control
 by DREAM complex","RUNX1 regulates estrogen receptor mediated transcription","Telomere Extension By Telomerase","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of 
AMPK downstream of NMDARs","Stabilization of p53","The canonical retinoid cycle in rods (twilight vision)","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Biosynthesis
 of maresin-like SPMs",Adrenoceptors,"Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by c
ytosolic FGFR1 fusion mutants","Inhibition of nitric oxide production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived 13-series r
esolvins","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degr
adation",Hemostasis,"Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Glucose metabolism
","Uptake and function of anthrax toxins",Glycolysis,"Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CSNK2A1,NQO2,PTGS1,PTGS2}

> <broad_moa>
{"cytochrome P450 inhibitor","SIRT activator"}

> <synonyms>
{resveratrol,501-36-0,501360,trans-resveratrol,transresveratrol,"3,4',5-Trihydroxystilbene","3,4',5Trihydroxystilbene","(E)-5-(4-Hydroxystyryl)benzene-1,3-diol","(E)5(4Hydroxystyryl)benzene1,3diol","3
,5,4'-Trihydroxystilbene","3,5,4'Trihydroxystilbene",(E)-resveratrol,(E)resveratrol,"3,4',5-Stilbenetriol","3,4',5Stilbenetriol","5-((E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol","5((E)2(4hydroxyph
enyl)ethenyl)benzene1,3diol",Resvida,3,4',T1558,SAM001246888,1502223,Resveratrol,CPD000058206,RESVERATROL}

> <pdid>
PD001353

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial,Fungal,IKK,Keap1-Nrf2,Mitophagy,Sirtuin}

> <classes>
{antifungal,antibacterial,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,NF-ºB}

> <pubchem_cids>
{445154}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 Pt  0  0
    1.3000   -0.7500    0.0000 N   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    2.5993    0.0004    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16191

> <plate>
PLATE 002

> <well>
E9

> <supplier_cmpd_name>
Cisplatin

> <ctcr_id>
1976

> <supplier_cmpd_id>
T1564

> <smiles>
N[Pt](N)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{XIAP}

> <broad_moa>
{"DNA alkylating agent","DNA synthesis inhibitor"}

> <synonyms>
{"azanide; dichloroplatinum(2+)","azanide; bis(chloranyl)platinum(2+)",FT-0623946,FT0623946,A809760,AKOS027470117,cis-Diaminedichloroplatinum,cisDiaminedichloroplatinum,cis-Diamminedichlorplatine,cisD
iamminedichlorplatine,"cis-Dichlorodiamine platinum","cisDichlorodiamine platinum","Platinum, diamminedichloro-","Platinum, diamminedichloro",azanide;dichloroplatinum,119875,NSC119875,S1166,"NSC 11987
5
NSC 119875",Cisplatin}

> <pdid>
PD021732

> <targets>
{DNA/RNA Synthesis,Autophagy,DNA Alkylator/Crosslinker,Ferroptosis}

> <classes>
{DNA Damage,Radiation-Sensitizing Agents,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24191118,86820626,2767}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

114123  0  0  0  0            999 V2000
   -0.3687   -5.4098    0.0000 C   0  0
   -1.3466   -5.6187    0.0000 C   0  0
   -1.8099   -7.0462    0.0000 C   0  0
   -1.1403   -7.7889    0.0000 C   0  0
   -3.2800   -7.3600    0.0000 C   0  0
   -4.3800   -6.7600    0.0000 N   0  0
   -4.4600   -5.4500    0.0000 C   0  0
   -5.7000   -4.8000    0.0000 C   0  0
   -5.7000   -3.5000    0.0000 C   0  0
   -4.4600   -2.7500    0.0000 C   0  0
   -4.4600   -1.3700    0.0000 C   0  0
   -3.3500   -0.7300    0.0000 C   0  0
   -2.1300   -1.3300    0.0000 C   0  0
   -2.1300   -2.7200    0.0000 N   0  0
   -3.3500   -3.4600    0.0000 C   0  0
   -3.3500   -4.8000    0.0000 C   0  0
   -2.4824   -5.2973    0.0000 O   0  0
   -0.9900   -0.7300    0.0000 C   0  0
    0.3150   -1.4696    0.0000 O   0  0
   -1.0600    0.5400    0.0000 O   0  0
   -2.2400    1.0800    0.0000 C   0  0
   -3.5022    0.2695    0.0000 C   0  0
   -2.2400    2.3600    0.0000 C   0  0
   -3.3500    2.9900    0.0000 N   0  0
   -3.3500    4.3800    0.0000 C   0  0
   -2.0275    5.0878    0.0000 O   0  0
   -4.4600    5.1200    0.0000 C   0  0
   -5.7000    4.7200    0.0000 C   0  0
   -6.4500    5.7900    0.0000 S   0  0
   -5.7000    6.8000    0.0000 C   0  0
   -4.4600    6.4300    0.0000 N   0  0
   -6.1000    8.0100    0.0000 C   0  0
   -5.2300    8.9600    0.0000 N   0  0
   -5.2300   10.2300    0.0000 C   0  0
   -6.3940   11.1761    0.0000 O   0  0
   -3.4100   10.6100    0.0000 C   0  0
   -3.0100   11.8900    0.0000 C   0  0
   -1.6300   11.9300    0.0000 S   0  0
   -1.2000   10.6400    0.0000 C   0  0
   -2.2400    9.8600    0.0000 N   0  0
    1.5600   10.1800    0.0000 C   0  0
    1.8300    8.8900    0.0000 N   0  0
    3.1800    8.3600    0.0000 C   0  0
    4.3316    9.3211    0.0000 O   0  0
    3.4200    7.1400    0.0000 C   0  0
    4.7000    6.6600    0.0000 N   0  0
    4.9600    5.4500    0.0000 C   0  0
    3.5852    4.8500    0.0000 O   0  0
    5.6400    4.4800    0.0000 C   0  0
    7.0500    4.4400    0.0000 C   0  0
    7.4500    3.0300    0.0000 S   0  0
    6.4800    2.2900    0.0000 C   0  0
    5.3000    2.9700    0.0000 N   0  0
    6.5200    1.0500    0.0000 C   0  0
    7.6600    0.4700    0.0000 C   0  0
    7.6900   -1.5100    0.0000 C   0  0
    6.5500   -2.0800    0.0000 C   0  0
    5.4000   -1.5100    0.0000 N   0  0
    5.4000    0.3400    0.0000 C   0  0
    1.0600    3.0900    0.0000 C   0  0
    0.5600    4.2400    0.0000 C   0  0
   -0.8500    4.2000    0.0000 S   0  0
   -1.0900    2.8300    0.0000 C   0  0
    0.0000    2.3300    0.0000 N   0  0
    6.5526   -3.5807    0.0000 C   0  0
    5.3074   -4.3989    0.0000 S   0  0
    5.7197   -5.8411    0.0000 C   0  0
    7.2188   -5.8946    0.0000 C   0  0
    7.7329   -4.4855    0.0000 N   0  0
    8.0582   -7.1356    0.0000 C   0  0
    9.5544   -7.0286    0.0000 O   0  0
    7.4029   -8.4859    0.0000 N   0  0
    8.2438   -9.7290    0.0000 C   0  0
    9.7400   -9.6219    0.0000 C   0  0
    7.5885  -11.0792    0.0000 C   0  0
    6.0923  -11.1863    0.0000 O   0  0
    8.4294  -12.3223    0.0000 N   0  0
    7.7741  -13.6725    0.0000 C   0  0
    6.2779  -13.7796    0.0000 C   0  0
    8.6150  -14.9157    0.0000 C   0  0
   10.1112  -14.8086    0.0000 N   0  0
    7.9600  -16.2652    0.0000 O   0  0
    6.5200   -0.3300    0.0000 N   0  0
    3.2800   -0.3300    0.0000 C   0  0
    2.2193    0.7307    0.0000 O   0  0
    3.2800   -1.8100    0.0000 C   0  0
    4.5680   -2.5789    0.0000 C   0  0
    2.0000   -2.5000    0.0000 N   0  0
    2.0000   -4.0000    0.0000 C   0  0
    3.2876   -4.7695    0.0000 O   0  0
    0.6800   -4.7100    0.0000 C   0  0
   -0.1784   -4.1970    0.0000 C   0  0
    0.6800   -6.1800    0.0000 N   0  0
   -0.5500   -6.9300    0.0000 C   0  0
   -1.4220   -6.4404    0.0000 O   0  0
   -0.5500   -8.4800    0.0000 C   0  0
    0.7164   -9.2840    0.0000 C   0  0
   -1.8900   -9.1100    0.0000 N   0  0
   -3.2400   -8.6400    0.0000 C   0  0
   -4.4489   -9.5280    0.0000 O   0  0
    2.2499    6.1965    0.0000 C   0  0
    0.8511    6.7381    0.0000 C   0  0
    2.4799    4.7143    0.0000 O   0  0
    2.7502   11.0783    0.0000 C   0  0
    2.5591   12.5661    0.0000 C   0  0
   -7.5704    8.3207    0.0000 C   0  0
   -8.0352    9.7468    0.0000 C   0  0
   -9.0378    8.6314    0.0000 O   0  0
   -8.5739    7.2047    0.0000 C   0  0
   -8.1090    5.7786    0.0000 C   0  0
  -10.0415    7.5147    0.0000 O   0  0
   -5.7440   -0.5898    0.0000 C   0  0
   -7.0596   -1.3104    0.0000 C   0  0
   -5.7107    0.9099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 36  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 49  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 54  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 23  1  0
 63 64  2  0
 64 60  1  0
 57 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 65  2  0
 68 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 80 82  2  0
 54 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  1  0
 86 88  1  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
 91 92  2  0
 91 93  1  0
 93 94  1  0
 94 95  2  0
 94 96  1  0
 96 97  1  0
 96 98  1  0
 98 99  1  0
 99  5  1  0
 99100  2  0
 45101  1  0
101102  1  0
101103  1  0
 41104  2  0
104105  1  0
 32106  1  0
106107  1  0
106108  1  0
106109  1  0
109110  1  0
109111  1  0
 11112  1  0
112113  1  0
112114  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16192

> <plate>
PLATE 002

> <well>
E10

> <supplier_cmpd_name>
Thiostrepton

> <ctcr_id>
5469

> <supplier_cmpd_id>
T1679

> <smiles>
CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C4NC(=O)c5csc(n5)C(NC(=O)C6CSC(=N6)C(/NC(=O)C(NC(=O)c7csc(n7)C8(CCC(=NC8c9csc4n9)c%10scc(n%10)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(
C)O)=C\C)C(C)(O)C(C)O)C(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{FOXM1}

> <broad_moa>
{"FOXM1 inhibitor","protein synthesis inhibitor"}

> <synonyms>
{thiostrepton,Bryamycin,Thiactin,1393-48-2,1393482,SR-05000001899,SR05000001899,NCGC00016576-01,NCGC0001657601,CAS-1393-48-2,CAS1393482,Prestwick2_000522,Prestwick2000522,Prestwick2-000522,"Prestwick2
 000522",DSSTox_CID_20625,DSSToxCID20625,DSSTox-CID-20625,"DSSTox CID 20625",DSSTox_RID_79517,DSSToxRID79517,DSSTox-RID-79517,"DSSTox RID 79517",DSSTox_GSID_40625,DSSToxGSID40625,DSSTox-GSID-40625,"DS
STox GSID 40625",SCHEMBL25847,BSPBio_002468,BSPBio002468,BSPBio-002468,"BSPBio 002468",SPECTRUM1505111,CHEMBL410968,HMS1569J05,HMS2093I06,Pharmak,1505111,THIOSTREPTON}

> <pdid>
PD000625

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{16129666,101290202}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  3  1  0
 21 15  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  9  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16193

> <plate>
PLATE 002

> <well>
E11

> <supplier_cmpd_name>
SN-38

> <ctcr_id>
5155

> <supplier_cmpd_id>
T1703

> <smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)C(O)(CC)C(=O)OC4

> <pd_targets>
{KMT2A,MEN1,RORC,TOP1,CYP3A4,ABCG2}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Reader,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor sub
family 1 group F member 3",Enzyme,Transporter,Isomerase,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 3A","ABCG subfamily","C
ytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,Transporters,"DNA topoisomerases","Cytochrome P450","ATP-binding cassette transporter family","CYP3 family","ABCG sub
family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration","Metabol
ism of proteins",Metabolism,"Post-translational protein modification","Metabolism of lipids","Abacavir transport and metabolism",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)"
,"Abacavir transmembrane transport","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","SUMOylation of DNA replication proteins","Biosynthesis of maresins","Biosynthesis of
 maresin-like SPMs"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{N3,130144-34-2,130144342,LSM-6189,LSM6189,CHEMBL10206,SCHEMBL733477,SCHEMBL13420265,CHEBI:94969,AMY4248,HMS3269N09,CE0031,STL452994,AKOS015900553,"(R)-7-Ethyl-10-Hydroxy Camptothecin","(R)7Ethyl10Hyd
roxy Camptothecin","rac-4,11-Diethyl-9-hydroxycamptothecin","rac4,11Diethyl9hydroxycamptothecin",SY013197,FT-0630943,FT0630943,FT-0674607,FT0674607,FT-0674608,FT0674608,BRD,S4908,SN-38}

> <pdid>
PD003690

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{4014291}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16194

> <plate>
PLATE 002

> <well>
F2

> <supplier_cmpd_name>
2'-Deoxyuridine

> <ctcr_id>
7994

> <supplier_cmpd_id>
T1721

> <smiles>
OCC1OC(CC1O)N2C=CC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Deoxyribose uracil",2'-Desoxyuridine,2'Desoxyuridine,"Uridine, 2'-deoxy-","Uridine, 2'deoxy",2-Deoxyuridine,2Deoxyuridine,dURD,NSC23615,Desoxyuridine,"Uracil desoxyuridine","NSC 23615",(3'-13C)2'-DE
OXYURIDINE,(3'13C)2'DEOXYURIDINE,2'-Deowyuridine,2'Deowyuridine,369656-76-8,369656768,ACMC-209rv7,ACMC209rv7,"(1',2',3',4',5'-13C5)2'-DEOXYURIDINE","(1',2',3',4',5'13C5)2'DEOXYURIDINE",1-(2-d,1(2d,T17
21,2'-Deoxyuridine}

> <pdid>
PD055897

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{640}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 19  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    3.8983   -0.7547    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16195

> <plate>
PLATE 002

> <well>
F3

> <supplier_cmpd_name>
Y-27632 dihydrochloride

> <ctcr_id>
4369

> <supplier_cmpd_id>
T1725

> <smiles>
C[C@@H](N)C1CCC(CC1)C(=O)Nc2ccncc2

> <pd_targets>
{PKN2,ROCK1,ROCK2,KCNH2,PRKCE,LMNA,CYP3A4,ALOX15,RPS6KA5,CCL2,PRKCQ,CDK5,CDK8,PRKD3,LTK,STK3,CLK4,CDC42BPA,PRKCD,CDK2,BRSK1,PRKG2,PRKX,LRRK2,CHUK,CDK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Other nuclear protein","Membrane receptor",Kinase,"Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor","Protein Kinase","Potassium 
channels","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","AGC protein kinase group","Voltage-gated potassium channel","Cytochrome P450 family 3A","Chemokine receptor","CMGC protein kina
se group","CAMK protein kinase group","TK protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase group","AGC protein kinase PKN family","AGC protein kinase D
MPK family","AGC protein kinase PKC family","Cytochrome P450 3A4","AGC protein kinase RSK family","CC chemokine receptor","CMGC protein kinase CDK family","CAMK protein kinase PKD family","Tyrosine pr
otein kinase Alk family","STE protein kinase STE20 family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","AGC protein kinase PKG family","AGC protein kinase PKA family","TKL prot
ein kinase LRRK family","Other protein kinase IKK family","AGC protein kinase ROCK subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase MSK subfamily","AGC protein kinase PKC delta su
bfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK8 subfamily","STE protein kinase MST subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase CDC2 subfamily","CAMK prot
ein kinase BRSK subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Cytochrome P450","Eicosanoid turnover","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Potassium 
channels","CYP3 family",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","STE: Homologs of yeast Sterile 7","Steril
e 11","Sterile 20 kinases","Protein kinase N (PKN) family","DMPK family","Voltage-gated potassium channels","Protein kinase C (PKC) family","RSK family","Cyclin-dependent kinase (CDK) family","Protein
 kinase D (PKD) family","TK: Tyrosine kinase","STE20 family","CLK family","CAMK-like (CAMKL) family","Protein kinase G (PKG) family","Protein kinase A (PKA) family","TKL: Tyrosine kinase-like","Other 
protein kinases","Rho kinase","Eta subfamily","MSK subfamily","Delta subfamily","CDK5 subfamily","CDK8 subfamily","Receptor tyrosine kinases (RTKs)","MST subfamily","GEK subfamily","CDK1 subfamily","B
RSK subfamily","Leucine-rich repeat kinase (LRRK) family","IKK family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Muscle contraction","Immune System","Cell Cycle",Metabolism,"Gene expression (Transcription)",Disease,"Signaling by Rho GTPases","Nervous system develop
ment","Cardiac conduction","Innate Immune System",Mitotic,"Metabolism of lipids","Signaling by GPCR","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and s
econd messengers","Signaling by Hippo","Intracellular signaling by second messengers","MAPK family signaling cascades","Infectious disease","Signaling by Non-Receptor Tyrosine Kinases","RHO GTPase Eff
ectors","Axon guidance","Phase 3 - rapid repolarisation","Fcgamma receptor (FCGR) dependent phagocytosis","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Casc
ades","GPCR ligand binding","GPCR downstream signalling","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Sphingolipid metabolism","DAG and IP3 signaling","MAPK1/MAPK3 signaling","Leis
hmania infection","Signaling by PTK6","Regulation of mitotic cell cycle","RHO GTPases activate PKNs","Semaphorin interactions","Role of phospholipids in phagocytosis","Mitotic Metaphase and Anaphase",
"Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","G alpha (i) signalling events","Transcriptional Regu
lation by TP53","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Sphingolipid de novo biosynthesis","CaM pathway","RAF/MAP kinase cascade","Leishmania parasite growth and survival","PTK6 promot
es HIF1A stabilization","Toll Like Receptor 4 (TLR4) Cascade","APC/C-mediated degradation of cell cycle proteins","Sema4D in semaphorin signaling","Mitotic Anaphase","Biosynthesis of maresins","Biosyn
thesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Peptide ligand-binding receptors","Visual phototransduction","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PES
T Domain Mutants","Calmodulin induced events","RAS processing","Anti-inflammatory response favouring Leishmania parasite infection","MyD88-independent TLR4 cascade","Activation of APC/C and APC/C:Cdc2
0 mediated degradation of mitotic proteins","Sema4D induced cell migration and growth-cone collapse","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-deri
ved protectins and resolvins","MAP kinase activation","Chemokine receptors bind chemokines","The phototransduction cascade","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Ex
pression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","TRIF(TICAM1)-mediated TLR4 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear
 Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransduction cascade","Regulation of TP53 Degradation","IKK complex
 recruitment mediated by RIP1","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","CREB phosphorylation","Cdc20:Phospho-APC/C mediated degradatio
n of Cyclin A"}

> <broad_targets>
{PKIA,PKN2,PRKACA,PRKCE,ROCK1,ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{2763,NCGC00092276-05,NCGC0009227605,NCGC00092276-06,NCGC0009227606,y-27632,y27632,146986-50-7,146986507,"Y-27632 dihydrochloride","Y27632 dihydrochloride",Y27632,"Y 27632",UNII-0X370ROP6H,UNII0X370RO
P6H,"cyclohexanecarboxamide, 4-((1R)-1-aminoethyl)-N-4-pyridinyl-, trans-","cyclohexanecarboxamide, 4((1R)1aminoethyl)N4pyridinyl, trans",4-((1R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexane-1-carboxamid
e,4((1R)1aminoethyl)N(pyridin4yl)cyclohexane1carboxamide,Y-27632}

> <pdid>
PD004560

> <targets>
{Autophagy,ROCK,p160ROCK,PRK2}

> <classes>
{}

> <pubchem_cids>
{448042}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16196

> <plate>
PLATE 002

> <well>
F4

> <supplier_cmpd_name>
8-Azaguanine

> <ctcr_id>
5330

> <supplier_cmpd_id>
T2218

> <smiles>
NC1=Nc2[nH]nnc2C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw1,Azaguanine-8,Azaguanine8,"NSC 749",NSC749,T2218,Prestw-1,8-Azaguanine,AZG}

> <pdid>

> <targets>
{Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{8646}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 31 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -7.9792    8.9707    0.0000 O   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9672   11.1982    0.0000 C   0  0  1  0  0  0
   -4.9612   12.3120    0.0000 C   0  0
   -5.4218   13.7403    0.0000 C   0  0
   -4.4158   14.8541    0.0000 C   0  0
   -4.8762   16.2817    0.0000 O   0  0
   -2.9492   14.5394    0.0000 O   0  0
   -7.4340   11.5161    0.0000 C   0  0
   -7.8928   12.9442    0.0000 O   0  0
   -8.4417   10.4050    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
  7 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16197

> <plate>
PLATE 002

> <well>
F5

> <supplier_cmpd_name>
Pemetrexed disodium

> <ctcr_id>
10953

> <supplier_cmpd_id>
T0189L

> <smiles>
Nc1nc(=O)c2c([nH]cc2CCc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]1

> <pd_targets>
{GART,TYMS,DHFR,THYA,FOLA,SHMT1,SLC46A1,FOLR2,ALOX15B,DFRA17,FOLR1,ATIC,SLC19A1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Ligase,Transferase,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC46 family of folate transporters","SLC19 family of vita
min transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"2.1.2.- Hydroxymethyl-","formyl- and related transferases","2.1.1.- Methyltransferases","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Eicosanoid turnover","SLC
46 family of folate transporters",Lipoxygenases,"SLC19 family of vitamin transporters"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of proteins","Metabolism of nucleotides",Mitotic,"Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Nucleobas
e biosynthesis","Mitotic G1 phase and G1/S transition","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Asparagine N-linked glycosylation","Purine ribonucleoside monophosp
hate biosynthesis","G1/S Transition","Metabolism of folate and pterines","Arachidonic acid metabolism","Transport to the Golgi and subsequent modification","G1/S-Specific Transcription","Synthesis of 
15-eicosatetraenoic acid derivatives","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{ATIC,DHFR,GART,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Pemetrexed,137281-23-3,"Pemetrexed disodium",Alimta,LY231514,UNII-04Q9AIZ7NO,"Pemetrexed acid",CHEBI:63616,04Q9AIZ7NO,LY-231514,C20H21N5O6,"137281-23-3 (free acid)","LY 231514",NSC-698037,LY-2315,"Al
imta (TN)",LYA,"Pemetrexed (INN:BAN)","HSDB 7316",1juj,"Pemetrexed (TN)","Pemetrexed (INN)","Alimta (TN) (Lilly)",SCHEMBL7968,"US9422297, Pemetrexed",CHEMBL225072,DTXSID2048329,"Premetrexed (Common mi
s-spelling)",ZINC1540998,BDBM50027656,CP0119,NSC698037,AKOS015896253,AKOS016842348,AC-1701,CS-1297,DB00642,NCGC00166414-11,NCGC00167517-01,NCGC00242485-01,AS-30680,HY-10820,DB-024764,P2288,A12668,D074
72,S-4927,41413-EP2270012A1,41413-EP2270013A1,41413-EP2305681A1,41413-EP2311838A1,41421-EP2270012A1,41421-EP2270013A1,41421-EP2305681A1,41421-EP2311838A1,89077-EP2270012A1,89077-EP2270013A1,89077-EP23
05681A1,AB01273937-01,281P233,Q415220,J-502393,"L-Glutamic acid,3-d)pyrimidin-5-yl)ethyl)benzoyl)-",1006872-74-7,T0189}

> <pdid>
PD009875

> <targets>
{DHFR,GARFT,"Thymidylate synthase"}

> <classes>
{"DNA Damage/DNA Repair",Metabolism}

> <pubchem_cids>
{135410875}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
 19  8  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16198

> <plate>
PLATE 002

> <well>
F6

> <supplier_cmpd_name>
Genistein

> <ctcr_id>
2985

> <supplier_cmpd_id>
T1737

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <pd_targets>
{ALDH1A1,TSHR,SMN1,PMP22,MAPT,CYP2C19,ALOX15,AKR1B1,SLC2A1,MAOA,ESR2,XDH,PYK,MAPK1,NPC1,ESR1,MAL32,EGFR,ABL1,MGAM,ADORA2A,ADORA1,ESRRA,PTGS1,HPGD,TP53,CYP1A2,HSD17B3,HSD17B2,POL,MAOB,MAPK14,DPP3,SRC,N
A,ESRRB,LMNA,SYK,CYP3A4,AOX1,PFMRK,AR,CFTR,ABCB1,KMT2A,MEN1,RAB9A,HIF1A,LEF,THPO,PSMB5,ODC1,DAPK1,NANH,FABZ,TDP1,SHBG,DPP4,FTL,PKM,PRKCA,POLB,RORC,SLCO1B1,DNMT1,CACNA1C,NR1H2,CYP19A1,ABCG2,SLC2A4,NR1H
3,HTR2A,SLC6A3,SLCO1B3,BMX,HSD17B1,HTR2C,TBXAS1,STAT3,FYN,TRPC5,ESRRG}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Unclassified protein","Other cytosolic protein",Transporter,"Transcription factor","Other nuclear protein","Ion channel","Secreted protein",Oxidored
uctase,"Family A G protein-coupled receptor",Reader,"Cytochrome P450",Protease,"Electrochemical transporter","Nuclear receptor",Transferase,Kinase,Hydrolase,"Other ion channel","Primary active transpo
rter",Lyase,Writer,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","Cysteine protease","SLC superfamily of solute car
riers","Nuclear hormone receptor subfamily 3","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 3","Chloride channel","AT
P-binding cassette",Bromodomain,"Threonine protease","Serine protease","Nuclear hormone receptor subfamily 1","DNA methyltransferase","Voltage-gated calcium channel","Cytochrome P450 family 19","Cytoc
hrome P450 family 5","Transient receptor potential channel","Glycohormone receptor","Tudor domain","Cytochrome P450 family 2C","Cysteine protease CA clan","SLC02 family of hexose and sugar alcohol tra
nsporters","Nuclear hormone receptor subfamily 3 group A","CMGC protein kinase group","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group B
","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cystic fibrosis transmembrane conductance regulator","ABCB subfami
ly","Threonine protease PBT clan","CAMK protein kinase group","Serine protease SC clan","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion tr
ansporting polypeptides","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 family 19A","ABCG subfamily","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 
family 5A","Cytochrome P450 2C19","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group A
 member 1","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Abl family","Adenosine receptor","Nuclear hormone receptor subfamily 3 group B member 1","Cytochrome P450 1A1","Metallo protea
se M49 family","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group B member 2","Tyrosine protein kinase Syk family","Cytochrome P450 3A4","CMGC protein kinase CDK family",
"Nuclear hormone receptor subfamily 3 group C member 4","Metallo protease M34 family","Threonine protease T1A subfamily","CAMK protein kinase DAPK family","Serine protease S9B subfamily","AGC protein 
kinase PKC family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group H member 3","Cytochrome P450 19A1","Serotonin receptor","Tyrosine protein kinase 
Tec family","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 3 group B member 3","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","AGC protein kinase PKC alpha subfamily","Tyros
ine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Other protein targets","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","1.-.-.- Oxidoreductases","SLC superfamily of solute carrie
rs","Catecholamine turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Catalytic receptors","3.2.1.- Glycosidases","Peptidases and proteinases","Other ion channels","ATP-binding cassette tra
nsporter family","Carboxylases and decarboxylases","2.7.1.40 Pyruvate kinases","2.1.1.- Methyltransferases","Voltage-gated ion channels","Transcription factors","Glycoprotein hormone receptors","CYP2 
family: drug metabolising subset",Lipoxygenases,"SLC2 family of hexose and sugar alcohol transporters","Steroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type chole
sterol transporters","Receptor kinases","Adenosine receptors","3B. Estrogen-related receptors",Cyclooxygenase,"Prostaglandin synthases","CYP1 family","MA: Metallo (M) Peptidases","CYP3 family","Chlori
de channels","ABCB subfamily","PB: Threonine (T) Peptidases",Decarboxylases,"CAMK: Calcium/calmodulin-dependent protein kinases","SC: Serine (S) Peptidases","AGC: Containing PKA",PKG,"PKC families","1
F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","Voltage-gated calcium channels","1H. Liver X receptor-like receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 fam
ilies","ABCG subfamily","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",CYP5,"CYP7 and CYP8 families","STAT transcription factors","Transient Receptor Potential channels","C
lass I transporters","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","M49: Dipeptidyl-peptidase III","3C. 3-Ketosteroid receptors",CFTR,"T1: Proteasome
","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase C (PKC) family","Monoamine transporter subfamily","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor
 tyrosine kinases (nRTKs)","p38 subfamily","Delta subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Src family","Syk family","Tec family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Developmental Biology","Neuronal System","Signal Transduction","Immune System","Transport of small molecules","Gene expression (Transcription)","Digestion and 
absorption","Cell Cycle",Autophagy,"Cellular responses to external stimuli",Hemostasis,"Programmed Cell Death","DNA Repair","Metabolism of proteins","Vesicle-mediated transport","Biological oxidations
","Infectious disease","Metabolism of non-coding RNA","Nervous system development","Transmission across Chemical Synapses","Metabolism of lipids","Disorders of transmembrane transporters","Intracellul
ar signaling by second messengers","Metabolism of nucleotides","Innate Immune System","Plasma lipoprotein assembly",remodeling,"and clearance","RNA Polymerase II Transcription","Signaling by GPCR",Dig
estion,"Cell Cycle Checkpoints","Signaling by Receptor Tyrosine Kinases",Mitotic,"Metabolism of vitamins and cofactors",Macroautophagy,"Abacavir transport and metabolism","Signaling by Rho GTPases","C
ellular responses to stress","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives",Apoptosis,"DNA Double-Strand Break Repair","Peptide hormone metabolism","Memb
rane Trafficking","Metabolism of carbohydrates","Base Excision Repair","Post-translational protein modification","SLC-mediated transmembrane transport","Diseases of signal transduction by growth facto
r receptors and second messengers","Phase I - Functionalization of compounds","Leishmania infection","snRNP Assembly","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter
 receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SLC transporter disorders","PIP3 activates AKT signaling","Nucleo
base catabolism","Toll-like Receptor Cascades","Plasma lipoprotein clearance","Generic Transcription Pathway","GPCR downstream signalling","Digestion of dietary carbohydrate","GPCR ligand binding","Fa
tty acid metabolism","G1/S DNA Damage Checkpoints","Signaling by NTRKs","Influenza Infection","M Phase","Metabolism of water-soluble vitamins and cofactors","Selective autophagy","Abacavir transmembra
ne transport","Rho GTPase cycle","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Regulation of mitotic cell cycle","Metabolism of polya
mines","Caspase activation via extrinsic apoptotic signalling pathway","Nonhomologous End-Joining (NHEJ)","Incretin synthesis",secretion,"and inactivation","trans-Golgi Network Vesicle Budding","Gluco
se metabolism","Resolution of Abasic Sites (AP sites)",SUMOylation,"Axon guidance","Cellular hexose transport","Phospholipid metabolism","Signaling by FGFR in disease","HIV Infection","Ethanol oxidati
on","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Metabolism of st
eroid hormones","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Amine Oxidase reactions","Negative regulation of the PI3K/AKT network","Purine catabolism","Toll Like Receptor 5 (TLR5
) Cascade","LDL clearance","Transcriptional regulation by RUNX1","G alpha (q) signalling events","Parasite infection","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","Arac
hidonic acid metabolism","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Fatty acyl-CoA biosynthesis","Signaling by NTRK1 (TRKA)","Virus Assembly and Release","Nuclear R
eceptor transcription pathway","Mitotic Metaphase and Anaphase","Vitamins B6 activation to pyridoxal phosphate",Aggrephagy,"RHOBTB GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-indu
cible Factor Alpha","Uptake and function of anthrax toxins","APC/C-mediated degradation of cell cycle proteins","Regulation of ornithine decarboxylase (ODC)","Caspase activation via Dependence Recepto
rs in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Golgi Associated Vesicle Biogenesis",Glycolysis,"G alpha (i) signalling events","Resolution of AP sites vi
a the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","NCAM signaling for neurite 
out-growth","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","PI Metabolism","Signaling by FGFR1 in disease","Host Interactions of HIV factors","Netrin-1 signaling","Anti-inflammatory
 response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Pregnenolone biosynthesis","Biogenic amines are oxidatively deamina
ted to aldehydes by MAOA and MAOB",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","RUNX1 regulates estrogen receptor mediated transcription","Gastrin-CRE
B signalling pathway via PKC and MAPK","Leishmania phagocytosis","Nucleotide-like (purinergic) receptors","Regulation of RUNX2 expression and activity","Synthesis of Prostaglandins (PG) and Thromboxan
es (TX)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Synthesis of very long-chain fatty acyl-CoAs","Estrogen biosynthesis","Signalling to ERKs","Assembly of Viral Comp
onents at the Budding Site","Mitotic Anaphase","Biosynthesis of maresins","RUNX2 regulates bone development","RHOBTB3 ATPase cycle","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic
 proteins","Visual phototransduction","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","SUMOylation of DNA meth
ylation proteins","NCAM1 interactions","SUMOylation of intracellular receptors","Endogenous sterols","Amine ligand-binding receptors","Synthesis of PIPs at the plasma membrane",Eicosanoids,"FGFR1 muta
nt receptor activation","The role of Nef in HIV-1 replication and disease pathogenesis","Role of second messengers in netrin-1 signaling","ADORA2B mediated anti-inflammatory cytokines production","Act
ivation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytos
is","Adenosine P1 receptors","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Signalling to RAS","Transport of HA trimer","NA tetramer and M2 tetramer from th
e endoplasmic reticulum to the Golgi Apparatus","Nuclear Envelope (NE) Reassembly","FCGR3A-mediated IL10 synthesis","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","AP
C/C:Cdc20 mediated degradation of mitotic proteins","The phototransduction cascade","Serotonin receptors","The canonical retinoid cycle in rods (twilight vision)","Signaling by cytosolic FGFR1 fusion 
mutants","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Initiation of Nuclear Envelope (NE) Re
formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","ERK/MAPK t
argets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CFTR,ESR1,ESR2,ESRRA,ESRRB,ESRRG,NCOA1,NCOA2,PPARG,PTK2B,TOP2A,TRPC5}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{genistein,446-72-0,446720,Prunetol,"4',5,7-Trihydroxyisoflavone","4',5,7Trihydroxyisoflavone",Genisterin,Genisteol,Sophoricol,"5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one","5,7dihydroxy3(4hydr
oxyphenyl)4Hchromen4one","5,7,4'-Trihydroxyisoflavone","5,7,4'Trihydroxyisoflavone",Bonistein,"Differenol A",5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one,7dihydroxy3(4hydroxyphenyl)chromen4one,T1737
,NSC36586,1110,210296,EI-147,"NSC 36586",Genistein,GENISTEIN}

> <pdid>
PD002146

> <targets>
{EGFR,"Tyrosine Kinases",Apoptosis,Autophagy,"Endogenous Metabolite"}

> <classes>
{Apoptosis,Autophagy,JAK/STAT Signaling,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280961}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 31  0  0  0  0            999 V2000
    3.8919   -5.2525    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4978   -0.7562    0.0000 N   0  0
    7.7969   -1.5062    0.0000 C   0  0
    9.0960   -0.7561    0.0000 C   0  0
    9.0959    0.7439    0.0000 O   0  0
    7.7969    1.4938    0.0000 C   0  0
    6.4979    0.7438    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 12  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16199

> <plate>
PLATE 002

> <well>
F7

> <supplier_cmpd_name>
KU55933

> <ctcr_id>
4896

> <supplier_cmpd_id>
T2685

> <smiles>
O=C1C=C(OC(=C1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5

> <pd_targets>
{PIK3CB,ATM,PRKDC,PIK3CA,MTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK f
amily kinases","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Cell Cycle Checkpoints","Innate Immune System","Diseases of sign
al transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by Insulin receptor","G1/S DNA Damage Checkpoints","Cytosolic sensors of pathogen-associa
ted DNA","Signaling by FGFR in disease","Generic Transcription Pathway","Insulin receptor signalling cascade","p53-Dependent G1/S DNA damage checkpoint","STING mediated induction of host immune respon
ses","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","IRS-mediated signalling","p53-Dependent G1 DNA Damage Response","IRF3-mediated induction of type I IFN","FGFR1 mutant recepto
r activation","Regulation of TP53 Activity","PI3K Cascade","Stabilization of p53","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Autodegradation of the 
E3 ubiquitin ligase COP1","Regulation of TP53 Degradation"}

> <broad_targets>
{ATM,PRKDC}

> <broad_moa>
{"ATM kinase inhibitor"}

> <synonyms>
{KU-55933,KU55933,587871-26-9,587871269,"ATM Kinase Inhibitor",2-Morpholino-6-(thianthren-1-yl)-4H-pyran-4-one,2Morpholino6(thianthren1yl)4Hpyran4one,"KU 55933",2-Morpholin-4-yl-6-thianthren-1-ylpyran
-4-one,2Morpholin4yl6thianthren1ylpyran4one,2-Morpholin-4-yl-6-thianthren-1-yl-pyran-4-one,"KU-55933 (ATM Kinase Inhibitor)","KU55933 (ATM Kinase Inhibitor)",UNII-O,UNIIO,T2685,S1092,"EMD 118500","Se 
S1092",3544,118500}

> <pdid>
PD003488

> <targets>
{ATM,"ATM Inhibitors"}

> <classes>
{}

> <pubchem_cids>
{5278396}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 35  0  0  1  0            999 V2000
   -0.3526    8.5353    0.0000 C   0  0
    1.1153    8.8440    0.0000 C   0  0
    1.5814   10.2697    0.0000 C   0  0
    2.1178    7.7271    0.0000 O   0  0
    3.5865    8.0359    0.0000 C   0  0
    4.0527    9.4616    0.0000 O   0  0
    4.5890    6.9190    0.0000 C   0  0  2  0  0  0
    4.1228    5.4933    0.0000 C   0  0
    6.0577    7.2279    0.0000 N   0  0
    7.0602    6.1110    0.0000 P   0  0  2  0  0  0
    7.5257    7.5370    0.0000 O   0  0
    6.5937    4.6845    0.0000 C   0  0
    5.1253    4.3743    0.0000 O   0  0
    4.6588    2.9478    0.0000 C   0  0  2  0  0  0
    5.6608    1.8315    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    8.5286    6.4213    0.0000 O   0  0
    8.9950    7.8478    0.0000 C   0  0
   10.4622    8.1600    0.0000 C   0  0
   10.9255    9.5866    0.0000 C   0  0
    9.9216   10.7012    0.0000 C   0  0
    8.4544   10.3891    0.0000 C   0  0
    7.9912    8.9624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
 10  9  1  1
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 10 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16200

> <plate>
PLATE 002

> <well>
F8

> <supplier_cmpd_name>
Tenofovir alafenamide

> <ctcr_id>
11106

> <supplier_cmpd_id>
T2409

> <smiles>
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)Oc1ccccc1

> <pd_targets>
{POL,RT}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{"TENOFOVIR ALAFENAMIDE",379270-37-8,379270378,GS-7340,GS7340,UNII-J4414G3BUK,UNIIJ4414G3BUK,J4414G3BUK,"Tenofovir alafenamide (free base)","379270-37-8 (free base)","379270378 (free base)","GS 7340",
383365-04-6,383365046,"Tenofovir Alafenamide (GS-7340)","Tenofovir Alafenamide (GS7340)",SCHEMBL3107149,CHEMBL2107825,C21H29N6O5P,C,T2409,"Tenofovir alafenamide"}

> <pdid>
PD009264

> <targets>
{Reverse Transcriptase,HIV}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{9574768}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    6.4908   -3.7717    0.0000 C   0  0
    5.1954   -3.0153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
    1.2626   -9.7489    0.0000 C   0  0
   -0.0416  -10.4898    0.0000 C   0  0
   -1.3354   -9.7309    0.0000 N   0  0
   -2.6396  -10.4719    0.0000 C   0  0
   -1.3250   -8.2309    0.0000 C   0  0
   -0.0209   -7.4899    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -2.9890   -5.0368    0.0000 C   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 26 32  1  0
 32 21  1  0
 32 33  2  0
 33 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16201

> <plate>
PLATE 002

> <well>
F9

> <supplier_cmpd_name>
AZ 3146

> <ctcr_id>
2685

> <supplier_cmpd_id>
T2689

> <smiles>
COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)N(C5CCCC5)c4n3

> <pd_targets>
{TTK,CCNA2,CDK2,AURKA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","CMGC protein kinase group","Other protein kinase TTK family","CMGC protein kinase CDK family","Other protein kinase AUR family","CMGC prot
ein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TTK family","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Phosphorylation"}

> <broad_targets>
{}

> <broad_moa>
{"monopolar spindle 1 kinase inhibitor"}

> <synonyms>
{AZ3146,1124329-14-1,1124329141,"AZ 3146",AZ-3146,CHEMBL2140523,AU5,cc-583,cc583,MLS006011199,GTPL9400,SCHEMBL1782786,AOB4988,DTXSID20719960,EX-A440,EXA440,HMS3656H19,BCP02545,ABP000783,BDBM50446445,M
FCD18384959,s2731,ZINC73096242,AKOS024457919,AZ3146/,BCP9000349,CCG-26,CCG26,T2689,S2731}

> <pdid>
PD003409

> <targets>
{Kinesin}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{56973724}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16202

> <plate>
PLATE 002

> <well>
F10

> <supplier_cmpd_name>
Nocodazole

> <ctcr_id>
11111

> <supplier_cmpd_id>
T2802

> <smiles>
COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HPGDS}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{nocodazole,31430-18-9,31430189,Oncodazole,"R 17934",Nocodazolum,Nocodazol,"NSC 238159","R 17,934",C14H11N3O3S,"Methyl N-(6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl)carbamate","Methyl N(6(thiophene
2carbonyl)1Hbenzimidazol2yl)carbamate","methyl (5-(thiophene-2-carbonyl)-1H-benzo(d)imidazol-2-yl)carbamate","methyl (5(thiophene2carbonyl)1Hbenzo(d)imidazol2yl)carbamate",UNII-,UNII,T2802,Nocodazole}

> <pdid>

> <targets>
{Abl,"Abl (E255K)","Abl (T315I)",microtubule}

> <classes>
{Angiogenesis,"Cytoskeletal Signaling"}

> <pubchem_cids>
{4122}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 19  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16203

> <plate>
PLATE 002

> <well>
F11

> <supplier_cmpd_name>
Vorinostat

> <ctcr_id>
1952

> <supplier_cmpd_id>
T1583

> <smiles>
ONC(=O)CCCCCCC(=O)Nc1ccccc1

> <pd_targets>
{GLI1,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,BRD4,HDA106,NCOR2,NCOR1,HDAH,LTA4H,KDM4E,NR0B1,NR1I2,HD1B,RCOR3,CYP3A4,CFTR,PAX8}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Ion channel","Unclassified protein",Eraser,Reader,Hydrolase,Protease,"Nuclear receptor","Cytochrome P450","Other ion channel","Histone deacetylas
e",Bromodomain,"Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Chloride channel","HDAC class I","HDAC 
class IV","HDAC class IIb","HDAC class IIa","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group I","Cytoc
hrome P450 family 3A","Cystic fibrosis transmembrane conductance regulator","Metallo protease M1 family","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 g
roup I member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets","Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","Other ion channels","Anti-infective 
targets","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","MA: Metallo (M) Peptidases","1.14.11.- Histone demethylases","0B. DAX-like receptors","1I. Vitamin D recept
or-like receptors","CYP3 family","Chloride channels","Antimalarial targets","Bromodomain kinase (BRDK) family","M1: Aminopeptidase N",CFTR,"Histone deacetylases (HDACs) (<i>Plasmodium</i> spp.)"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,Metabolism,"Metabolism of proteins",Autophagy,"Signaling by Hedgehog","RNA Polymerase II Transcription",Mitotic,"Disorders
 of Developmental Biology","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Post-translational protein modification",Macr
oautophagy,"Hedgehog 'off' state","Generic Transcription Pathway","M Phase","Disorders of Nervous System Development","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized
 proresolving mediators (SPMs)",SUMOylation,"Selective autophagy","Degradation of GLI1 by the proteasome","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Pervasive developmental
 disorders","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcri
ption pathway","SUMO E3 ligases SUMOylate target proteins",Aggrephagy,"Regulation of TP53 Activity","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","Constitutive Signaling by NOTCH1 HD
+PEST Domain Mutants","RUNX2 regulates bone development","Biosynthesis of aspirin-triggered D-series resolvins","SUMOylation of intracellular receptors","Biosynthesis of maresins","Regulation of TP53 
Activity through Acetylation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differen
tiation","RUNX2 regulates chondrocyte maturation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC5,HDAC6,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Vorinostat,149647-78-9,149647789,SAHA,"suberoylanilide hydroxamic acid",Zolinza,N-hydroxy-N'-phenyloctanediamide,NhydroxyN'phenyloctanediamide,"Suberanilohydroxamic acid",N1-hydroxy-N8-phenyloctanedi
amide,N1hydroxyN8phenyloctanediamide,MK-0683,MK0683,"Vorinostat (SAHA, MK0683)","Octanediamide, N-hydroxy-N'-phenyl-","Octanediamide, NhydroxyN'phenyl",N,T1583,701852,10009929,S1047,Prestw-1362,"NSC 7
01852",vorinostat,VORINOSTAT,"SAHA, Zolinza, Vorinostat"}

> <pdid>
PD001323

> <targets>
{HDAC Inhibitors,Autophagy,HDAC,Apoptosis,Filovirus,Mitophagy}

> <classes>
{Epigenetics,HDAC inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5311}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 20  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 Br  0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0238    7.8689    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  2  0
 12  6  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 12  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16204

> <plate>
PLATE 002

> <well>
G2

> <supplier_cmpd_name>
Uridine

> <ctcr_id>
11045

> <supplier_cmpd_id>
T2221

> <smiles>
Br/C=C/c1cn(c(=O)[nH]c1=O)[C@H]1C[C@H](O)[C@@H](CO)O1

> <pd_targets>
{TK,PMP22,BLM,NPSR1,TK1,UL23,TK2,DNAPOL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Transferase,"Family A G protein-coupled receptor",Protease,"Peptide receptor (family A GPCR)","Cysteine protease","Short peptide receptor (family A G
PCR)","Cysteine protease CA clan","Neuropeptide receptor","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Neuropeptide S receptor"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Disease,"Cell Cycle",Metabolism,"Nervous system development","DNA Double-Strand Break Repair","Infectious disease",Mitotic,"Metabolism of nucleotides","EGR2 and S
OX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Leishmania infection","Mitotic G1 phase and G1/S transition","Nucleotide salvage","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Pyrimidine salvage","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favo
uring Leishmania parasite infection","G1/S-Specific Transcription","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologo
us DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor"}

> <synonyms>
{Brivudine,69304-47-8,69304478,BVDU,(E)-5-(2-Bromovinyl)-2'-deoxyuridine,(E)5(2Bromovinyl)2'deoxyuridine,Helpin,Brivudin,Bromovinyldeoxyuridine,Zostex,"Brivudine (INN)",5-BROMOVINYLDEOXYURIDINE,5BROMO
VINYLDEOXYURIDINE,(E)-5-(2-Bromovinyl)-deoxyuridine,(E)5(2Bromovinyl)deoxyuridine,UNII-2M3055079H,UNII2M3055079H,MFCD00058585,Uridine,5-((1E)-2-bromoethen,5((1E)2bromoethen,T0718}

> <pdid>
PD000103

> <targets>
{HSV-1,VZV,Endogenous Metabolite}

> <classes>
{Microbiology&Virology,Metabolic Enzyme/Protease}

> <pubchem_cids>
{446727}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 18  0  0  1  0            999 V2000
    8.4865   -2.2179    0.0000 Cl  0  5
   -0.7146   -7.4363    0.0000 O   0  0
    0.6566   -6.8281    0.0000 C   0  0
    0.8163   -5.3384    0.0000 C   0  0  1  0  0  0
   -0.2984   -4.3347    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.1153   -4.5884    0.0000 C   0  0  2  0  0  0
    3.4858   -5.1982    0.0000 O   0  0
    5.9865   -2.2179    0.0000 H   0  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  6  1  0
 15  9  1  0
  7 16  1  0
 16  4  1  0
 16 17  1  6
M  CHG  2   1  -1  18   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16205

> <plate>
PLATE 002

> <well>
G3

> <supplier_cmpd_name>
Cyclocytidine hydrochloride

> <ctcr_id>
7156

> <supplier_cmpd_id>
T1591

> <smiles>
[Cl-].OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O.[H+]

> <pd_targets>
{LMNA,KMT2A,SKA,MTOR}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP su
bfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX
1","Transcriptional Regulation by TP53","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Regulation of TP53 Activity","Nuclear Envelope (NE) 
Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor","RNA synthesis inhibitor"}

> <synonyms>
{"Cyclocytidine hydrochloride",Cyclocytidine,10212-25-6,10212256,"ANCITABINE HYDROCHLORIDE","ancitabine HCl","2,2'-O-Cyclocytidine hydrochloride","2,2'OCyclocytidine hydrochloride","OCTD hydrochloride
","Ancitabin hydrochlorid","Cyclo-cmp hydrochloride","Cyclocmp hydrochloride","Ancitabine (hydrochloride)",S1973,"Cyclocytidine HCl"}

> <pdid>
PD010430

> <targets>
{Others,Autophagy,CMV}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
{25050,24820136,74764394}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 15 15  0  0  0  0            999 V2000
    6.7790   -0.3307    0.0000 H   0  3
    4.2790   -0.3307    0.0000 Cl  0  5
    0.7521   -2.0142    0.0000 C   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -1.8106   -2.4400    0.0000 N   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
 10 15  1  0
 15  6  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16206

> <plate>
PLATE 002

> <well>
G4

> <supplier_cmpd_name>
Rimantadine hydrochloride

> <ctcr_id>
2917

> <supplier_cmpd_id>
T1598

> <smiles>
[H+].[Cl-].CC(N)C12CC3CC(CC(C3)C1)C2

> <pd_targets>
{M,SLC47A1,SLC22A2,PA}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Unclassified protein","Other ion channel","Electrochemical transporter","Miscellaneous ion channel","SLC superfamily of solute carriers","Type A influenza virus matrix-2 ch
annel family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Organic cation transporters (OC
T)"}

> <pathway_reactome>
{"Transport of small molecules",Disease,"SLC-mediated transmembrane transport","Infectious disease","Transport of bile salts and organic acids","metal ions and amine compounds","Influenza Infection","
Organic cation/anion/zwitterion transport","Export of Viral Ribonucleoproteins from Nucleus","Organic cation transport","NEP/NS2 Interacts with the Cellular Export Machinery"}

> <broad_targets>
{}

> <broad_moa>
{antiviral,"RNA synthesis inhibitor"}

> <synonyms>
{SCHEMBL14973619,AKOS026750151,AKOS016034989,"Rimantadine hydrochloride",1501-84-4,1501844,"1501 84 4",Flumadine,"Rimantadine HCL",Meradane,"1-(1-ADAMANTYL)ETHYLAMINE HYDROCHLORIDE","1(1ADAMANTYL)ETHY
LAMINE HYDROCHLORIDE","1 (1 ADAMANTYL)ETHYL",SAM002264596,1505460,CPD000436311,"RIMANTADINE HYDROCHLORIDE"}

> <pdid>
PD007704

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{71773501,44662334,15165}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  2  1  0
  7  8  1  6
  4  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16207

> <plate>
PLATE 002

> <well>
G5

> <supplier_cmpd_name>
Doxifluridine

> <ctcr_id>
7822

> <supplier_cmpd_id>
T1600

> <smiles>
C[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{PMP22,LMNA,MAPT,HBB}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein","Other cytosolic protein","Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Neuronal System","Immune System","Nervous system development",Mitotic,"Transmission across Chemical Synapses","Innate Immune System","EGR2 and SOX10-mediated ini
tiation of Schwann cell myelination","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Neutrophil degranulation","Mitotic Metaphase and Anaphase","Activation of NMDA recepto
rs and postsynaptic events","Mitotic Anaphase","Post NMDA receptor activation events","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) 
Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{SCHEMBL4932137,CHEMBL3250640,ZINC3830727,SW220237-1,SW2202371,S2045,Doxifluridine}

> <pdid>
PD001461

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7048664}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1959   -3.0115    0.0000 N   0  0
    6.4926   -3.7656    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16208

> <plate>
PLATE 002

> <well>
G6

> <supplier_cmpd_name>
Lomustine

> <ctcr_id>
1274

> <supplier_cmpd_id>
T1601

> <smiles>
ClCCN(N=O)C(=O)NC1CCCCC1

> <pd_targets>
{STMN4}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS005766022,Tox21_112470_1,Tox211124701,Tox21-112470-1,"Tox21 112470 1",lomustine,13010-47-4,13010474,1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea,1(2Chloroethyl)3cyclohexyl1nitrosourea,Belustine,C
CNU,CeeNU,Cecenu,CINU,Chloroethylcyclohexylnitrosourea,"Urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso-","Urea, N(2chloroethyl)N'cyclohexylNnitroso",Lomustina,Lomustinum,Lomustinu,T1601,79037,"NSC 79
037",Lomustine}

> <pdid>
PD001312

> <targets>
{Apoptosis,Autophagy,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3950}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 11  9  0  0  0  0            999 V2000
   10.2999    1.5017    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  5
    5.2032    2.9990    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1   1  10  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16209

> <plate>
PLATE 002

> <well>
G7

> <supplier_cmpd_name>
Valproic acid sodium salt

> <ctcr_id>
3725

> <supplier_cmpd_id>
T1602

> <smiles>
[Na+].CCCC(CCC)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium valproate","Sodium 2-propylpentanoate","Sodium 2propylpentanoate",1069-66-5,1069665,"Valproate sodium","Valproic acid sodium salt","Valproic acid sodium",Epilim,"Valproic Acid (sodium salt)",
"Pentanoic acid, 2-propyl-, sodium salt","Pentanoic acid, 2propyl, sodium salt","Sodium 2-propylvalerate","Sodium 2propylvalerate",2-Pr,2Pr,T1602,1500606,"VALPROATE SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{anticonvulsant}

> <pubchem_cids>
{16760703}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 23  0  0  0  0            999 V2000
    0.3640   -4.1274    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5248    2.0135    0.0000 C   0  0
    3.9474    2.0941    0.0000 C   0  0
    3.0853    3.3217    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 N   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  2  1  0
 20  6  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16210

> <plate>
PLATE 002

> <well>
G8

> <supplier_cmpd_name>
Nevirapine

> <ctcr_id>
1212

> <supplier_cmpd_id>
T1595

> <smiles>
Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12

> <pd_targets>
{"REVERSE TRANSCRIPTASE",POL,MAPK1,GAG-POL,ALDH1A1,POLB,LMNA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Hydrolase,Kinase,Protease,Transferase,Oxidoreductase,"Protein Kinase","Aspartic protease","CMGC protein kinase group","Aspartic protease AA clan"
,"CMGC protein kinase MAPK family","Aspartic protease A2A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"DNA Repair","Cell Cycle","Innate Immune System","Infectious disease","Biological oxidations","Base Excision Repair",Mitotic,"Toll-like Receptor Cascades","HIV Infe
ction","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","M Phase","Toll Like Receptor 5 (TLR5) Cascade","HIV Life Cycle","Ethanol oxidation","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","MyD88 cascade initiated on plasma membrane","Early Phase of HIV Life Cycle","PCNA-Dependent Long Patch Base Exci
sion Repair","Mitotic Anaphase","MAP kinase activation","Integration of provirus","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR circle formation","In
itiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2A6,CYP2B6,CYP2C9,CYP2D6,CYP3A4,CYP3A5}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{nevirapine,129618-40-2,129618402,Viramune,BI-RG-587,BIRG587,"Nevirapine anhydrous","BIRG 0587","Viramune XR",NVP,UNII-99DK7FVK1H,UNII99DK7FVK1H,"Nevirapine (Viramune)",BIRG-0587,BIRG0587,CHEMBL57,"11
-CYCLOPROPYL-4-METHYL-5H-DIPYRIDO(3,2-B:2',3'-E)(1,4)DIAZEPIN-6(11H)-ONE","11CYCLOPROPYL4METHYL5HDIPYRIDO(3,2B:2',3'E)(1,4)DIAZEPIN6(11H)ONE",MFCD00866928,NE,T1595,SAM001246551,Nevirapine,CPD000048458
}

> <pdid>
PD000851

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
{4463}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 27  0  0  0  0            999 V2000
    8.8990   -2.2487    0.0000 H   0  3
    6.3990   -2.2487    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    1.3038   -8.2467    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27  5  1  0
 27 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16211

> <plate>
PLATE 002

> <well>
G9

> <supplier_cmpd_name>
Lomefloxacin hydrochloride

> <ctcr_id>
314

> <supplier_cmpd_id>
T1625

> <smiles>
[H+].[Cl-].CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12

> <pd_targets>
{KDM4E,ALDH1A1,HSD17B10,HPGD,NFO,PMP22,PARC,GYRA,TOP2A,GYRB,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Membrane receptor",Eraser,Oxidoreductase,Hydrolase,Isomerase,"Family A G protein-coupled receptor","Lysine demethylase","Small molecule receptor 
(family A GPCR)","Jumonji domain-containing","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","G protein-coupled receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","Acetylcholine rece
ptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Cell Cycle","Signal Transduction","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Nervous system development",Mitotic,"
Signaling by GPCR","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","
Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"Lomefloxacin hydrochloride",98079-52-8,98079528,Maxaquin,"Lomefloxacin HCl",Okacyn,Bareon,Uniquin,Ny-198,Ny198,SC-47111,SC47111,"Lomefloxacin (hydrochloride)",MFCD00214312,CHEBI:6518,"Lomefloxacin h
ydrochloride (Maxaquin)",Mazaquin,DSSTox_CID_25527,DSSToxCID25527,DSSTox-CID-25527,"DSSTox CID 25527",T1625,T1444,1502037,Prestw-238,Lomefloxacin,"LOMEFLOXACIN HYDROCHLORIDE"}

> <pdid>
PD009609

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{68624,57516048}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 63 68  0  0  1  0            999 V2000
   -7.4552   -3.5838    0.0000 C   0  0
   -6.0104   -3.9870    0.0000 O   0  0
   -4.9400   -2.9400    0.0000 C   0  0  1  0  0  0
   -3.3500   -3.2400    0.0000 C   0  0
   -3.1000   -4.8300    0.0000 C   0  0
   -1.5200   -5.1200    0.0000 O   0  0
   -0.7000   -3.7400    0.0000 C   0  0  1  0  0  0
   -2.1973   -3.6507    0.0000 C   0  0
   -1.3600   -2.2500    0.0000 O   0  0
   -0.1600   -1.1700    0.0000 C   0  0
   -0.1600    0.4200    0.0000 C   0  0
   -1.0286    0.9155    0.0000 C   0  0
    1.2100    1.2300    0.0000 C   0  0
    1.2029    2.7300    0.0000 O   0  0
    2.6100    0.4200    0.0000 C   0  0
    4.0000    1.2300    0.0000 C   0  0
    3.9954    2.7300    0.0000 O   0  0
    5.4100    0.4200    0.0000 C   0  0
    6.8200    1.2300    0.0000 N   0  0
    6.4200    3.1700    0.0000 C   0  0
    7.6031    4.0921    0.0000 O   0  0
    5.2400    3.7400    0.0000 C   0  0
    3.6200    3.7900    0.0000 C   0  0
    2.3600    2.7300    0.0000 C   0  0
    1.1200    3.8200    0.0000 C   0  0
   -0.2200    3.0400    0.0000 C   0  0  2  0  0  0
   -0.3675    1.5473    0.0000 C   0  0
   -1.4300    4.1100    0.0000 C   0  0  2  0  0  0
   -1.2537    5.5996    0.0000 O   0  0
   -2.8600    3.3500    0.0000 C   0  0  1  0  0  0
   -4.2023    4.0195    0.0000 C   0  0
   -2.6100    1.7700    0.0000 C   0  0  1  0  0  0
   -1.7116    1.3309    0.0000 O   0  0
   -4.0400    0.9800    0.0000 C   0  0  1  0  0  0
   -5.3935    1.6266    0.0000 C   0  0
   -3.7700   -0.5500    0.0000 C   0  0  2  0  0  0
   -2.4087   -1.1738    0.0000 O   0  0
   -2.2675   -2.6680    0.0000 C   0  0
   -3.0828   -3.2470    0.0000 C   0  0
   -1.3585   -3.0848    0.0000 O   0  0
   -5.2000   -1.3500    0.0000 C   0  0  2  0  0  0
   -6.5511   -0.6985    0.0000 C   0  0
    5.5972    5.1969    0.0000 C   0  0
    5.4100   -1.1700    0.0000 C   0  0
    6.7110   -1.9161    0.0000 C   0  0
    6.7165   -3.4169    0.0000 N   0  0
    8.0185   -4.1634    0.0000 N   0  0
    8.0262   -5.6634    0.0000 C   0  0
    9.3291   -6.4068    0.0000 C   0  0
   10.6243   -5.6502    0.0000 N   0  0
   10.6167   -4.1502    0.0000 C   0  0
    9.3138   -3.4068    0.0000 C   0  0
   11.9278   -6.3940    0.0000 C   0  0
   12.0755   -7.8739    0.0000 C   0  0
   13.5448   -8.1760    0.0000 C   0  0
   14.2861   -6.8719    0.0000 C   0  0
   13.2750   -5.7639    0.0000 C   0  0
    4.0000   -1.9800    0.0000 C   0  0
    3.9954   -3.4800    0.0000 O   0  0
    2.6100   -1.1700    0.0000 C   0  0
    1.2100   -1.9800    0.0000 C   0  0
    0.8800   -3.5500    0.0000 C   0  0
    1.8933   -4.6560    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41  3  1  0
 41 42  1  1
 22 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 53  1  0
 44 58  2  0
 58 59  1  0
 58 60  1  0
 60 15  1  0
 60 61  2  0
 61 10  1  0
 61 62  1  0
 62  7  1  0
 62 63  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16212

> <plate>
PLATE 002

> <well>
G10

> <supplier_cmpd_name>
Rifapentine

> <ctcr_id>
7072

> <supplier_cmpd_id>
T1629

> <smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)c(C=NN5CCN(CC5)C6CCCC6)c(O)c4c3C2=O

> <pd_targets>
{KMT2A,MEN1,KDM4E,MAPT,ALD,FTL,MAPK1,GAA,ABCC4,ABCB11,ABCC3,ABCC2,RPOA,RPOB,RPOC,RPOZ}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Unclassified protein",Reader,Eraser,Kinase,Hydrolase,Bromodomain,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC prote
in kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1",Transporter,"Primary active transporter",Transferase,"ATP-binding cassette","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases
 (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Immune System",Disease,"Transmission across Chemical Synapses","Membrane Trafficking","Innate Immune System","Diseases of metabolism","Neurotransmitter
 receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Diseases of carbohydrate metabolism","Activation of NMDA receptors and postsynapti
c events","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Glycogen storage diseases","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","G
lycogen storage disease type II (GAA)","Activation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated
",Hemostasis,Metabolism,"Platelet activation","signaling and aggregation","Metabolism of lipids","Disorders of transmembrane transporters","Infectious disease","Response to elevated platelet cytosolic
 Ca2+","Metabolism of steroids","ABC transporter disorders","Infection with Mycobacterium tuberculosis","Platelet degranulation","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Anti
microbial action and antimicrobial resistance in Mtb","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
"}

> <broad_targets>
{CYP2C8,CYP2C9,CYP3A4}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{RIFAPENTINE,61379-65-5,61379655,"3-(4-Cyclopentyl-1-piperazinyl)iminomethylrifamycin SV","3(4Cyclopentyl1piperazinyl)iminomethylrifamycin SV",CHEMBL4538240,HMS3259L06,NC00700,SAM002589953,CPD00190677
9}

> <pdid>
PD002884

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135968625}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 29  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.7206    3.7070    0.0000 C   0  0
    1.9685    5.0048    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 11  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16213

> <plate>
PLATE 002

> <well>
G11

> <supplier_cmpd_name>
Enrofloxacin

> <ctcr_id>
602

> <supplier_cmpd_id>
T1617

> <smiles>
CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4

> <pd_targets>
{LMNA,HPGD,KDM4E,ALDH1A1,SKA,MAPT,HSD17B10}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator","Other cytosolic protein",Eraser,Oxidoreductase,Kinase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System",Mitotic,"Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","M Phase","Biosynt
hesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism",
"Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Biosynthesis of D-series resolvins","
Post NMDA receptor activation events","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Enrofloxacin,93106-60-6,93106606,Baytril,Enrofloxacine,CFPQ,"BAY VP 2674",Enrofloxacino,Enrofloxacinum,Enroxil,UNII-3DX3XEK1BN,UNII3DX3XEK1BN,"Baytril (TN)",N-Ethylciprofloxacin,NEthylciprofloxacin,E
RFX,C19H22FN3O3,3DX3XEK1BN,MLS000069441,CHEBI:35720,MFCD00792463,"BAY Vp 2674;PD160788",T1617,SAM001246856,1503721,CPD000059011,ENROFLOXACIN}

> <pdid>
PD000881

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6957639,71188}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5937   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5983    3.0008    0.0000 C   0  0
   -3.8989    3.7481    0.0000 N   0  0
   -1.2134    2.9359    0.0000 C   0  0
   -1.9648    4.2341    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16214

> <plate>
PLATE 002

> <well>
H2

> <supplier_cmpd_name>
Pazufloxacin Mesylate

> <ctcr_id>
2822

> <supplier_cmpd_id>
T1620

> <smiles>
C[C@H]1COc2c3N1C=C(C(O)=O)C(=O)c3cc(F)c2C4(N)CC4

> <pd_targets>
{SKA,ALD,KDM4E,KMT2A,TOP2A,TOP2B,GYRA,GYRB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Eraser,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{Pazufloxacin,127045-41-4,127045414,T-3761,T3761,UNII-4CZ1R38NDI,UNII4CZ1R38NDI,4CZ1R38NDI,NCGC00167534-01,NCGC0016753401,DSSTox_CID_26697,DSSToxCID26697,DSSTox-CID-26697,"DSSTox CID 26697",DSSTox_RID
_81831,DSSToxRID81831,DSSTox-RID-81831,"DSSTox RID 81831",DSSTox_GSID_46697,DSSToxGSID46697,DSSTox-GSID-46697,"DSSTox GSID 46697","Pazufloxacin (INN)",SMR000466380,"CCRIS 7312",CAS-127045-41-4,CAS1270
45414,"T 3761",127046-18-8,127046188,PZFX,"Pazufloxacin (JAN/INN)",S,T1620,SAM001246742,"Pazufloxacin Mesylate",CPD000466380}

> <pdid>
PD002924

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{40466872,65957}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 34  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 N   0  0
   11.5876   -0.8402    0.0000 O   0  0
   11.5876   -2.3402    0.0000 C   0  0
   10.2883   -3.0898    0.0000 O   0  0
   12.8875   -3.0902    0.0000 C   0  0
   14.1875   -2.3402    0.0000 C   0  0
   14.1890   -0.8394    0.0000 C   0  0
   12.8904   -0.0886    0.0000 O   0  0
   15.4882   -0.0898    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16215

> <plate>
PLATE 002

> <well>
H3

> <supplier_cmpd_name>
Rosiglitazone maleate

> <ctcr_id>
6132

> <supplier_cmpd_id>
T1622

> <smiles>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rosiglitazone maleate",155141-29-0,155141290,Avandia,"Rosiglitazone (maleate)","BRL 49653C",BRL-49653C,BRL49653C,Avandamet,BRL-49653-C,Nyracta,"Rosiglitazone XR","Rosiglitazone Maleate (USAN)",Venvi
a,CHEBI:8892,"BRL 49653-C",SMR000471612,"Avandia (TN)",SB-20684,SB20684,T1622,SAM001246610,CPD000471612}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281055,25058199,11328950}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 N   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 N   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 10  1  0
 22 23  1  0
 23  4  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16216

> <plate>
PLATE 002

> <well>
H4

> <supplier_cmpd_name>
Ciprofloxacin

> <ctcr_id>
3043

> <supplier_cmpd_id>
T1640

> <smiles>
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <pd_targets>
{HSD17B10,GYRA,GYRB,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,ALDH1A1,CYP1A2,PARC,PARE,TOP2B,MDTK,KDM4E,HRH3,HPGD,LMNA,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Other nuclear protein",Oxidoreductase,Isomerase,"Ligand-gated ion channel","Cytochrome P450","Primary active transporter",
Eraser,"Family A G protein-coupled receptor",Protease,"GABA-A receptor","Cytochrome P450 family 1","ATP-binding cassette","Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine prote
ase","Cytochrome P450 family 1A","ABCB subfamily","Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","Cytochrome P450 1A1","Histamine receptor","Cysteine protease C1A family"
}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","DNA topoisomerases","CYP1 family","1.14.11.- Histone demethylases","Histamine re
ceptors","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction","Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Post-translational protein modification","Signaling by GPCR
","Metabolism of lipids",Mitotic,"Branched-chain amino acid catabolism","Phase I - Functionalization of compounds",SUMOylation,"GPCR ligand binding","Biosynthesis of specialized proresolving mediators
 (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like rece
ptors)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","G0 and Early G1",Xenobiotics,"SUMOylation of DNA replication proteins","Amine ligand-binding receptors","Biosynthesis of D-
series resolvins","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Nu
clear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Cipro,A841426,1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazin-4-iumyl)-3-quinolinecarboxylate,1cyclopropyl6fluoro4oxo7(1piperazin4iumyl)3quinolinecarboxylate,"Cipro XR",ciprofloxacin,85721-33-1,85721331,
Ciprobay,Ciprofloxacine,Ciproxan,Ciprofloxacina,"Cipro IV",Ciprofloxacino,Ciprofloxacinum,Ciproflox,Ciproxina,BAY,T1640,T0250,1503614,Ciprofloxacin,"Ciprofloxacin hydrochloride",CIPROFLOXACIN}

> <pdid>
PD000974

> <targets>
{}

> <classes>
{fungicide,antibacterial}

> <pubchem_cids>
{4011971,2764}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.2255    6.6258    0.0000 C   0  0
    0.7600    8.0526    0.0000 C   0  0
    1.7616    9.1692    0.0000 O   0  0
    2.6947    6.3191    0.0000 C   0  0
    3.6951    7.4368    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16217

> <plate>
PLATE 002

> <well>
H5

> <supplier_cmpd_name>
Penciclovir

> <ctcr_id>
6887

> <supplier_cmpd_id>
T1643

> <smiles>
NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1

> <pd_targets>
{TK,UL23}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SAM001246580,CPD000466317,PENCICLOVIR,Penciclovir,S4184,Prestw-1488}

> <pdid>
PD001690

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4725}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    0.1711  -10.9062    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2982  -11.7132    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6935   -6.3130    0.0000 C   0  0
   -3.1574   -4.8857    0.0000 O   0  0
   -4.6253   -4.5730    0.0000 C   0  0
   -5.6292   -5.6875    0.0000 C   0  0
   -5.0890   -3.1464    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16218

> <plate>
PLATE 002

> <well>
H6

> <supplier_cmpd_name>
Famciclovir

> <ctcr_id>
4025

> <supplier_cmpd_id>
T1646

> <smiles>
CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O

> <pd_targets>
{ALDH1A1,RXFP1,HPGD,KDM4E,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Protease,Oxidoreductase,"Family A G protein-coupled receptor",Eraser,Transferase,"Cysteine protease","Peptide receptor (family A GPCR)","Lysine demet
hylase","Cysteine protease CA clan","Relaxin-like peptide receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease C1A family","Relaxin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Relaxin family peptide receptors","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Metabolism of lipids","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Leishmania infection","B
iosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Anti-
inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{famciclovir,104227-87-4,104227874,Famvir,BRL-42810,BRL42810,Famciclovirum,"2-(2-(2-Amino-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate","2(2(2Amino9Hpurin9yl)ethyl)propane1,3diyl diacetate","Famcicl
ovirum (INN-Latin)","Famciclovirum (INNLatin)","BRL 42810","Famciclovir (Famvir)","(2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl) acetate","(2(acetyloxymethyl)4(2aminopurin9yl)butyl) acetate",UNI,T1
646,SAM001246732,1505201,Prestw-1249,Famciclovir,CPD000466375,FAMCICLOVIR}

> <pdid>
PD000571

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{3324}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   11.3033   -1.5000    0.0000 C   0  0
   10.0042   -0.7500    0.0000 N   0  0
   10.0042    0.7500    0.0000 C   0  0
   11.3033    1.5000    0.0000 O   0  0
    8.7052    1.5000    0.0000 N   0  0
    8.7052    3.0000    0.0000 C   0  0
    7.4061    0.7500    0.0000 C   0  0
    5.9804    1.2135    0.0000 N   0  0
    5.0987    0.0000    0.0000 C   0  0
    5.9804   -1.2135    0.0000 N   0  0
    7.4062   -0.7500    0.0000 C   0  0
    8.7052   -1.5000    0.0000 C   0  0
    8.7052   -3.0000    0.0000 O   0  0
   13.8046   -0.3746    0.0000 N   0  0
   15.1039    0.3750    0.0000 C   0  0
   16.4039   -0.3750    0.0000 C   0  0
   17.7032    0.3746    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 15  1  0
 25 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16219

> <plate>
PLATE 002

> <well>
H7

> <supplier_cmpd_name>
Aminophylline

> <ctcr_id>
4712

> <supplier_cmpd_id>
T1681

> <smiles>
CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3,HDAC2,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{RESTW82,aminophylline,317-34-0,317340,Aminophyllin,Phyllocontin,Theophyllamine,Aminodur,Cardophyllin,Somophyllin,Truphylline,"Theophylline ethylenediamine",Aminocardol,Cardiofilina,Cardophylin,Diaphy
lline,Diuxanthine,Ethophylline,Eurphyllin,Genophyllin,Inophy,T1681,Prestw-820,Aminophylline}

> <pdid>
PD001734

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9433}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

115118  0  0  1  0            999 V2000
  -22.5125    1.8822    0.0000 C   0  0
  -21.7630    0.5829    0.0000 C   0  0
  -20.2622    0.5814    0.0000 C   0  0
  -19.5123   -0.7187    0.0000 C   0  0
  -18.0114   -0.7202    0.0000 C   0  0
  -17.2615   -2.0202    0.0000 C   0  0
  -15.7607   -2.0217    0.0000 C   0  0
  -15.0108   -3.3218    0.0000 C   0  0
  -13.5099   -3.3233    0.0000 C   0  0
  -12.7600   -4.6233    0.0000 C   0  0
  -13.2606   -5.4890    0.0000 O   0  0
  -11.2592   -4.6248    0.0000 N   0  0
  -10.5093   -5.9249    0.0000 C   0  0  1  0  0  0
  -11.2633   -7.2226    0.0000 C   0  0
  -12.7641   -7.2194    0.0000 C   0  0
  -13.6191   -6.0024    0.0000 C   0  0
  -15.0475   -6.4602    0.0000 N   0  0
  -15.0532   -7.9594    0.0000 C   0  0
  -16.1720   -8.9586    0.0000 C   0  0
  -15.8660  -10.4271    0.0000 C   0  0
  -14.4413  -10.8964    0.0000 C   0  0
  -13.3225   -9.8971    0.0000 C   0  0
  -13.6285   -8.4287    0.0000 C   0  0
   -9.0085   -5.9281    0.0000 C   0  0
   -8.5106   -6.7953    0.0000 O   0  0
   -8.2545   -4.6304    0.0000 N   0  0
   -6.7536   -4.6336    0.0000 C   0  0  2  0  0  0
   -6.0091   -5.9367    0.0000 C   0  0
   -6.7645   -7.2335    0.0000 C   0  0
   -6.0203   -8.5359    0.0000 O   0  0
   -7.7645   -7.2293    0.0000 N   0  0
   -5.9997   -3.3359    0.0000 C   0  0
   -6.4976   -2.4686    0.0000 O   0  0
   -4.4988   -3.3391    0.0000 N   0  0
   -3.7449   -2.0414    0.0000 C   0  0  1  0  0  0
   -4.4948   -0.7413    0.0000 C   0  0
   -5.9956   -0.7398    0.0000 C   0  0
   -6.7451    0.5595    0.0000 O   0  0
   -6.4962   -1.6055    0.0000 O   0  0
   -2.2440   -2.0445    0.0000 C   0  0
   -1.4972   -3.3454    0.0000 O   0  0
   -1.4900   -0.7469    0.0000 N   0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0
    1.3000   -2.2500    0.0000 C   0  0  1  0  0  0
    2.7054   -1.7257    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    3.8989   -3.7498    0.0000 O   0  0
    2.6000   -6.0000    0.0000 C   0  0  2  0  0  0
    1.2987   -6.7478    0.0000 C   0  0
    0.0000   -5.9955    0.0000 C   0  0
    0.0026   -4.4955    0.0000 O   0  0
   -1.3013   -6.7432    0.0000 C   0  0
   -1.3014   -8.2433    0.0000 C   0  0
   -2.6004   -8.9933    0.0000 C   0  0
   -3.8994   -8.2433    0.0000 C   0  0
   -3.8994   -6.7433    0.0000 C   0  0
   -2.6004   -5.9933    0.0000 C   0  0
   -2.6004   -4.4933    0.0000 N   0  0
    3.9000   -6.7500    0.0000 N   0  0
    5.2000   -6.0000    0.0000 C   0  0
    5.2000   -4.5000    0.0000 O   0  0
    6.5000   -6.7500    0.0000 C   0  0  1  0  0  0
    7.8000   -6.0000    0.0000 N   0  0
    9.1000   -6.7500    0.0000 C   0  0
    9.1000   -8.2500    0.0000 O   0  0
   10.4000   -6.0000    0.0000 C   0  0  1  0  0  0
   11.6982   -6.7531    0.0000 C   0  0
   11.6961   -8.2531    0.0000 O   0  0
   10.4000   -4.5000    0.0000 N   0  0
   11.7000   -3.7500    0.0000 C   0  0
   12.9989   -4.5002    0.0000 O   0  0
   11.7000   -2.2500    0.0000 C   0  0
   13.0000   -1.5000    0.0000 N   0  0
   13.0000    0.0000    0.0000 C   0  0
   14.2989    0.7502    0.0000 O   0  0
   11.7000    0.7500    0.0000 C   0  0  2  0  0  0
   10.4018   -0.0031    0.0000 C   0  0
    9.1000    0.7438    0.0000 C   0  0
    7.8025   -0.0089    0.0000 O   0  0
    9.0976    1.7438    0.0000 O   0  0
   11.7000    2.2500    0.0000 N   0  0
   10.4000    3.0000    0.0000 C   0  0
    9.1011    2.2498    0.0000 O   0  0
   10.4000    4.5000    0.0000 C   0  0  1  0  0  0
   11.6989    5.2502    0.0000 C   0  0
    9.1000    5.2500    0.0000 N   0  0
    9.1000    6.7500    0.0000 C   0  0
   10.3989    7.5002    0.0000 O   0  0
    7.8000    7.5000    0.0000 C   0  0  2  0  0  0
    7.8031    9.0008    0.0000 C   0  0
    9.1039    9.7494    0.0000 C   0  0
    9.1070   11.2494    0.0000 O   0  0
   10.4016    8.9971    0.0000 O   0  0
    6.5000    6.7500    0.0000 N   0  0
    5.2000    7.5000    0.0000 C   0  0
    5.2000    9.0000    0.0000 O   0  0
    3.9000    6.7500    0.0000 C   0  0  2  0  0  0
    2.6018    7.5031    0.0000 C   0  0
    2.6039    9.0039    0.0000 C   0  0
    1.3057    9.7570    0.0000 C   0  0
    1.3079   11.2570    0.0000 N   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    6.4980   -8.2508    0.0000 C   0  0  1  0  0  0
    5.1977   -8.9987    0.0000 C   0  0
    7.7962   -9.0038    0.0000 C   0  0
    7.7942  -10.5046    0.0000 C   0  0
    9.0918  -11.2572    0.0000 O   0  0
    6.4939  -11.2525    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 40 42  1  0
 43 42  1  6
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  1
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  1
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  6
 68 69  1  0
 67 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  6
 78 79  1  0
 79 80  2  0
 79 81  1  0
 77 82  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  1  6
 85 87  1  0
 87 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  1
 91 92  1  0
 92 93  2  0
 92 94  1  0
 90 95  1  0
 95 96  1  0
 96 97  2  0
 96 98  1  0
 98 99  1  1
 99100  1  0
100101  1  0
101102  1  0
 98103  1  0
103104  1  0
104105  2  0
104106  1  0
106107  1  0
107108  1  0
108 43  1  0
108109  2  0
 63110  1  0
110111  1  6
110112  1  0
112113  1  0
113114  2  0
113115  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16220

> <plate>
PLATE 002

> <well>
H8

> <supplier_cmpd_name>
Daptomycin

> <ctcr_id>
7126

> <supplier_cmpd_id>
T1665

> <smiles>
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C
)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@@H](C)CC(=O)O

> <pd_targets>
{ABCC2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","ABC transporter disorders","Defective ABCC2 causes DJS"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{DAPTOMYCIN,103060-53-3,103060533,LY146032,"LY 146032",s1373,AKOS024457871,CCG-270691,CCG270691,NCGC00346517-01,NCGC0034651701,NCGC00346517-04,NCGC0034651704,NCGC00346517-07,NCGC0034651707,AB01274779-
01,AB0127477901,AB01274779_02,AB0127477902,AB01274779-02,"AB01274779 02",S1373,Daptomycin}

> <pdid>
PD012318

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{46930993}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 64 71  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1267   -3.0420    0.0000 C   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 36 34  1  1
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  1
 45 46  1  0
 44 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 52  1  6
 53 28  1  0
 53 36  1  0
 53 54  1  0
 54 44  1  0
 54 50  1  6
 37 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
  8 59  1  0
 59  3  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16221

> <plate>
PLATE 002

> <well>
H9

> <supplier_cmpd_name>
Vinblastine sulfate

> <ctcr_id>
5325

> <supplier_cmpd_id>
T1668

> <smiles>
CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{LMNA,KMT2A,MEN1,GMNN,RECQL,BLM,MAPT,NPSR1,PMP22,MTOR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PSMB1,PSMB2,ABCB1A,PSMB5,ABCC4,BETA-TUBULIN,SLC
O1B1,MAOB,CYP3A4,ABCB1,SLCO1B3,RORC,ALOX15,KDM4E,HIF1A,HTT,ABCB1B,ABCC2,TBXAS1,ABCB11,ABCC1,TUBB5,JUN,NR5A1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Unclassified protein",Enzyme,"Other cytosolic protein","Membrane receptor",Reader,"Family A G protein-coupled receptor",Kinase,Bromodomain,"Peptide rec
eptor (family A GPCR)","Protein Kinase","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase 
FRAP subfamily","Structural protein",Transporter,"Transcription factor",Protease,"Primary active transporter","Electrochemical transporter",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Eraser,"
Threonine protease","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 5","Nucle
ar hormone receptor subfamily 5","Threonine protease PBT clan","ABCB subfamily","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 3A","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 5 group A","Threonine protease T1A subfamily","Cytochrome P450 3A4","Nucl
ear hormone receptor subfamily 1 group F member 3","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 5 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily",Transporters
,"Other protein targets","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Catecholamine turnover","Cytochrome P450","Nuclear hormone recepto
rs","Eicosanoid turnover","Chromatin modifying enzymes",Tubulins,"PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP3 family"
,"1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases",CYP5,"CYP7 and CYP8 families","5A. Fushi tarazu F1-like receptors","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Neuronal System",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Infecti
ous disease","Nervous system development","RNA Polymerase II Transcription","M Phase","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Neurotransmitter receptors and postsynaptic sig
nal transmission","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","G1/S Transition","HDR throug
h Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional Regulation by TP53"
,"Mitotic Anaphase","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania par
asite infection","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulati
on of TP53 Degradation",Hemostasis,Metabolism,"Cellular responses to external stimuli","Immune System","Metabolism of proteins","Platelet activation","signaling and aggregation","Metabolism of lipids"
,"Biological oxidations","Abacavir transport and metabolism","Cellular responses to stress","Disorders of transmembrane transporters","Innate Immune System","Post-translational protein modification","
Regulation of mitotic cell cycle","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)","Abacavir transmembrane transport","Cellular response to hypoxia","ABC transporter disorders","Fatty acid metabolism","Mitotic G2-G2/M phases","Toll-like Receptor Cascades",SUMOylation,"APC/C
-mediated degradation of cell cycle proteins","Platelet degranulation","Bile acid and bile salt metabolism","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by 
RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Defective ABCC2 causes DJS","Cytochrome P450
 - arranged by substrate type","Arachidonic acid metabolism","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","SUMO E3 ligases SUMOylate target proteins","Activation of APC/C and APC/C:Cdc20 me
diated degradation of mitotic proteins","Recycling of bile acids and salts","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","RUNX3 Regulates Immun
e Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of MECP2 expression and activity",Eicosanoids,"Synthesis of bile acids and bile salts","Synthesis of Leukotrienes (LT) and Eoxi
ns (EX)","Centrosome maturation","MyD88 cascade initiated on plasma membrane","SUMOylation of intracellular receptors","APC/C:Cdc20 mediated degradation of mitotic proteins","Biosynthesis of maresin-l
ike SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Loss of proteins required for interphase microtubule organiz
ation from the centrosome","MAP kinase activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","MAP
K targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{JUN,TUBA1A,TUBB,TUBD1,TUBE1,TUBG1}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{"Vinblastine sulfate","vincaleukoblastine,sulfate(1:1)",143-67-9,143679,1212440-53-3,1212440533,SR-05000001738,SR05000001738,MFCD08706468,SPECTRUM1500611,HMS2092C18,Pharmakon1600-01500611,Pharmakon16
0001500611,CCG-39040,CCG39040,NSC757384,NSC-757384,SR-05000001738-1,SR050000017381,SR-05000001738-2,SR050000017382,T1668,1500611,"VINBLASTINE SULFATE"}

> <pdid>
PD006244

> <targets>
{}

> <classes>
{antineoplastic,"spindle poison"}

> <pubchem_cids>
{9962911}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    7.7318    1.1461    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    1.3786    3.8595    0.0000 C   0  0
    1.8371    5.2877    0.0000 C   0  0
    3.3371    5.2929    0.0000 C   0  0
    3.8056    3.8680    0.0000 C   0  0
    5.2310    3.4009    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16222

> <plate>
PLATE 002

> <well>
H10

> <supplier_cmpd_name>
Tipiracil hydrochloride

> <ctcr_id>
11121

> <supplier_cmpd_id>
T2366

> <smiles>
Cl.Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O

> <pd_targets>
{TYMP,DEOA}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Pyrimidine catabolism"}

> <broad_targets>
{}

> <broad_moa>
{"thymidine phosphorylase inhibitor"}

> <synonyms>
{"Tipiracil hydrochloride",183204-72-0,183204720,"Tipiracil HCl","Tipiracil (hydrochloride)",UNII-4H59KLQ0A4,UNII4H59KLQ0A4,4H59KLQ0A4,"183204-72-0 (HCl)","183204720 (HCl)",TAS-1-462,TAS1462,CHEMBL653
75,tipiracil.HCl,"Tipiracil hydrochloride (USAN)",Tipiracilhydrochloride,TPI,tip,T2366}

> <pdid>
PD007805

> <targets>
{"Nucleoside Antimetabolite/Analog"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9903778}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 37 41  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3532   -1.3071    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 N   0  0
   -1.3683   -6.1685    0.0000 C   0  0
    0.0711   -5.7465    0.0000 C   0  0
   -0.2829   -7.2039    0.0000 C   0  0
   -1.7220   -7.6262    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 23 34  1  0
 34 16  1  0
 34 35  2  0
 35 13  1  0
 11 36  1  0
 36 37  2  0
 37  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16223

> <plate>
PLATE 002

> <well>
H11

> <supplier_cmpd_name>
Adavosertib

> <ctcr_id>
4322

> <supplier_cmpd_id>
T2077

> <smiles>
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2

> <pd_targets>
{MAP4K4,CDK5,WNK3,CLK4,TYRO3,JAK3,WEE2,JAK2,PLK1,PKMYT1,WEE1,TBK1,PRKCQ,IKBKE,ABL1,LCK,CSNK1A1,NEK2,TNK2,PRKD3,LRRK2,SYK,TAOK1,PTK2,PAK4,FYN,MAP4K5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","Other protein kinase group","TK protein kinase group","AGC protein kinase group","CK1 protein kinase group","CAM
K protein kinase group","TKL protein kinase group","STE protein kinase STE20 family","CMGC protein kinase CDK family","Other protein kinase Wnk family","CMGC protein kinase CLK family","Tyrosine prote
in kinase Axl family","Tyrosine protein kinase JakA family","Other protein kinase WEE family","Other protein kinase PLK family","Other protein kinase IKK family","AGC protein kinase PKC family","Tyros
ine protein kinase Abl family","Tyrosine protein kinase Src family","CK1 protein kinase CK1 family","Other protein kinase NEK family","Tyrosine protein kinase Ack family","CAMK protein kinase PKD fami
ly","TKL protein kinase LRRK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Fak family","STE protein kinase MSN subfamily","CMGC protein kinase CDK5 subfamily","Other protein ki
nase WEE1","AGC protein kinase PKC delta subfamily","STE protein kinase TAO subfamily","STE protein kinase PAKB subfamily","Tyrosine protein kinase SrcA","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","STE20 family","Cyclin-dependent kinase (CDK) family","Other protein kinases","CLK 
family","TK: Tyrosine kinase","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","Protein kinase D (PKD) family","TKL: Tyrosine kinase-like","MSN subfamily","CDK5 subfamily","Wnk family","
Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","WEE family","Polo-like kinase (PLK) family","IKK family","Delta subfamily","NIMA (never in mitosis gene a)- related kinase (N
EK) family","Leucine-rich repeat kinase (LRRK) family","TAO subfamily","PAKB subfamily","KHS subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Janus kinase (JakA) family","Abl
 family","Src family","Ack family","Syk family","Fak family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Transport of small molecules","Immune System","Cell Cycle","Signal Transduction",Disease,Metabolism,"Developmental Biology"
,"Cellular responses to stress","RNA Polymerase II Transcription","Ion channel transport","Cytokine Signaling in Immune system",Mitotic,"Cell Cycle Checkpoints","Innate Immune System","Signaling by GP
CR","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Signaling by Non-Receptor Tyrosine Kinases","Nervous system developm
ent","Cellular Senescence","Generic Transcription Pathway","Stimuli-sensing channels","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","G2/M Checkpoints","To
ll-like Receptor Cascades","GPCR downstream signalling","Leishmania infection","HIV Infection","Signaling by WNT in cancer","Regulation of mitotic cell cycle","Sphingolipid metabolism","Signaling by P
TK6","M Phase","Axon guidance","Oxidative Stress Induced Senescence","Transcriptional Regulation by TP53","Interleukin-2 family signaling","G1 Phase","G2/M Transition","G2/M DNA damage checkpoint","To
ll Like Receptor 4 (TLR4) Cascade","G alpha (i) signalling events","Parasite infection","Host Interactions of HIV factors","Signaling by AMER1 mutants","APC/C-mediated degradation of cell cycle protei
ns","Sphingolipid de novo biosynthesis","PTK6 promotes HIF1A stabilization","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Signaling by ROBO receptors","Regulation of TP53
 Activity","Interleukin-15 signaling","Cyclin D associated events in G1","Centrosome maturation","Cyclin A/B1/B2 associated events during G2/M transition","Chk1/Chk2(Cds1) mediated inactivation of Cyc
lin B:Cdk1 complex","MyD88-independent TLR4 cascade","Visual phototransduction","Leishmania phagocytosis","The role of Nef in HIV-1 replication and disease pathogenesis","Truncations of AMER1 destabil
ize the destruction complex","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Act
ivation of RAC1","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required for interphase microtubule organization from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","T
he phototransduction cascade","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","APC/C:Cdc20 mediated degradation of mitot
ic proteins","FCGR3A-mediated IL10 synthesis","Separation of Sister Chromatids","Nef and signal transduction","Loss of Nlp from mitotic centrosomes","Activation of IRF3/IRF7 mediated by TBK1/IKK epsil
on",Inactivation,"recovery and regulation of the phototransduction cascade","Nef Mediated CD4 Down-regulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell c
ycle checkpoint","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{WEE1}

> <broad_moa>
{"WEE1 kinase inhibitor"}

> <synonyms>
{MK-1775,MK1775,955365-80-7,955365807,Adavosertib,"MK 1775",AZD1775,"AZD 1775",AZD-1775,UNII-K2T6HJX3I3,UNIIK2T6HJX3I3,K2T6HJX3I3,8X7,"Adavosertib (USAN)",Kinome_2656,Kinome2656,Kinome-2656,"Kinome 26
56",cc-686,cc686,MLS006011025,GTPL7702,QCR-46,QCR46,SCHEMBL1504444,CHEMBL1976040,CHEBI:91414,DTXSID30241868,EX-A331,EXA331,C27H32N8,T2077,1494,S1525}

> <pdid>
PD003224

> <targets>
{Wee1}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24856436}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 42 45  0  0  0  0            999 V2000
    5.8442  -20.3127    0.0000 C   0  0
    5.1968  -18.9596    0.0000 C   0  0
    3.7013  -18.8441    0.0000 C   0  0
    6.0447  -17.7212    0.0000 O   0  0
    5.3969  -16.3673    0.0000 C   0  0
    3.9012  -16.2545    0.0000 C   0  0
    3.2511  -14.9027    0.0000 C   0  0
    4.0966  -13.6637    0.0000 C   0  0
    5.5924  -13.7766    0.0000 C   0  0
    6.2426  -15.1284    0.0000 C   0  0
    7.7383  -15.2412    0.0000 Cl  0  0
    3.4489  -12.3098    0.0000 C   0  0
    1.9533  -12.1944    0.0000 O   0  0
    4.2967  -11.0714    0.0000 N   0  0
    3.6488   -9.7176    0.0000 C   0  0
    2.1527   -9.5991    0.0000 C   0  0
    1.5064   -8.2445    0.0000 N   0  0
    0.0103   -8.1260    0.0000 C   0  0
   -0.8396   -9.3620    0.0000 O   0  0
   -0.6360   -6.7714    0.0000 C   0  0
   -2.1321   -6.6529    0.0000 N   0  0
   -2.7781   -5.2991    0.0000 C   0  0
   -2.9820   -7.8889    0.0000 C   0  0
    4.4967   -8.4791    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 33  1  0
 41 42  2  0
 42 31  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16224

> <plate>
PLATE 003

> <well>
A2

> <supplier_cmpd_name>
GSK923295

> <ctcr_id>
3743

> <supplier_cmpd_id>
T2039

> <smiles>
CC(C)Oc1ccc(cc1Cl)C(=O)NC(CNC(=O)CN(C)C)Cc2ccc(cc2)c3cn4cccc(C(C)O)c4n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CENPE}

> <broad_moa>
{"centromere associated protein inhibitor"}

> <synonyms>
{SCHEMBL368558,CHEBI:95094,HMS3653A03,HMS3743A21,AKOS026750323,NCGC00389546-01,NCGC0038954601,AK103275,DA-33587,DA33587,FT-0771470,FT0771470,Q27166859,T2039,S7090,GSK923295}

> <pdid>
PD010629

> <targets>
{Kinesin}

> <classes>
{}

> <pubchem_cids>
{56644302}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 35 39  0  0  0  0            999 V2000
   -1.3553   -2.5513    0.0000 C   0  0
   -0.4775   -3.7676    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 N   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -3.8515    0.8135    0.0000 N   0  0
   -4.9659    1.8188    0.0000 C   0  0
   -4.6522    3.2856    0.0000 O   0  0
   -6.3940    1.3573    0.0000 C   0  0
   -7.5092    2.3604    0.0000 C   0  0
   -8.9356    1.8962    0.0000 C   0  0
   -9.2468    0.4288    0.0000 C   0  0
   -8.1316   -0.5743    0.0000 C   0  0
   -6.7052   -0.1101    0.0000 C   0  0
  -10.6739   -0.0356    0.0000 N   0  0
  -11.7908    0.9658    0.0000 C   0  0
  -13.2164    0.4993    0.0000 C   0  0
  -13.5252   -0.9685    0.0000 N   0  0
  -14.9509   -1.4350    0.0000 C   0  0
  -12.4085   -1.9699    0.0000 C   0  0
  -10.9828   -1.5035    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.2853   -6.2028    0.0000 C   0  0
    2.1669   -7.4164    0.0000 C   0  0
    3.6587   -7.2596    0.0000 C   0  0
    4.2689   -5.8893    0.0000 C   0  0
    3.3872   -4.6758    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
 11 28  1  0
 28  8  2  0
 28 29  1  0
 29  6  1  0
  3 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16225

> <plate>
PLATE 003

> <well>
A3

> <supplier_cmpd_name>
Danusertib

> <ctcr_id>
1335

> <supplier_cmpd_id>
T2094

> <smiles>
COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5

> <pd_targets>
{AURKC,AURKA,AURKB,LCK,SLK,ABL1,FGFR1,FLT4,KDR,CDK2,FLT3,PLK1,NTRK1,RET,KIT,CAMK2G,MARK3,CAMK2B,MARK2,FLT1,EPHA2,NTRK2,SYK,FES,MAP4K2,ALK,PLK4,NTRK3,PRKAA1,PRKCD,LRRK2,EGFR,PTK6,ITK,PRKD3,FGFR3,CAMK2D
,CLK4,CLK2,CSF1R,BRSK1,PRKD2,FRK,MAP4K4,PHKG2,LIMK1,JAK2,DAPK3,PAK4,JAK3,TSSK1B,BTK,FYN,MAP4K5,DCLK1,STK3,SRC,ACVR1,CDK7,FER,LTK,TNK2,TAOK1,CDK5,ROS1,PTK2,MST1R,SRMS,LYN,BLK,MELK,PKN2,CDK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase
 Src family","STE protein kinase STE20 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Tyros
ine protein kinase PDGFR family","Other protein kinase PLK family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ret family","STE protein kinase SLK subfamily","CMGC protein kinase CDC
2 subfamily","CAMK protein kinase group","TKL protein kinase group","AGC protein kinase group","CAMK protein kinase CAMK2 family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Eph family
","Tyrosine protein kinase Syk family","Tyrosine protein kinase Fer family","TKL protein kinase STKR family","AGC protein kinase PKC family","TKL protein kinase LRRK family","Tyrosine protein kinase E
GFR family","Tyrosine protein kinase Tec family","CAMK protein kinase PKD family","CMGC protein kinase CLK family","CAMK protein kinase PHk family","TKL protein kinase LISK family","Tyrosine protein k
inase JakA family","CAMK protein kinase DAPK family","CAMK protein kinase TSSK family","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Ack family","Ty
rosine protein kinase Sev family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Met family","AGC protein kinase PKN family","CAMK protein kinase MARK subfamily","STE protein kinase KHS
 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein kinase BRSK subfamily","STE protein kinase MSN subfam
ily","TKL protein kinase LIMK subfamily","STE protein kinase PAKB subfamily","Tyrosine protein kinase SrcA","STE protein kinase MST subfamily","TKL protein kinase STKR1","CMGC protein kinase CDK7 subf
amily","STE protein kinase TAO subfamily","CMGC protein kinase CDK5 subfamily","Tyrosine protein kinase Srm","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Other protein kinases","TK: Tyrosine kinase","STE20 family","Cyclin-dependent kinase (CDK) family","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily","Receptor tyros
ine kinases (RTKs)","CDK1 subfamily","Polo-like kinase (PLK) family","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial g
rowth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIV RTKs: RET","CAMK: Calcium/calmodulin-dependent protein
 kinases","AGC: Containing PKA",PKG,"PKC families","CAMK2 family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","CLK family","P
hosphorylase kinase (PHK) family","Death-associated kinase (DAPK) family","Testis specific kinase (TSSK) family","DCAMKL family","Protein kinase N (PKN) family","MARK subfamily","KHS subfamily","AMPK 
subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","BRSK subfamily","MSN subfamily","LIM domain kinase (LISK) family","PAKB subfamily","MST subfamily","Receptor serine/threonine k
inase (RSTK) family","CDK7 subfamily","TAO subfamily","CDK5 subfamily","MELK subfamily","Type XIII RTKs: Ephrin receptor family","Syk family","Fer family","Type XIX RTKs: Leukocyte tyrosine kinase (LT
K) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","LIMK subfamily","Janus kinase (JakA) family","Type I receptor serine/threonine kinases","Ack family","Ty
pe XVII RTKs: ROS receptors","Fak family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Infectious disease","Diseases of signal transduction by
 growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Nervous system development","Generic Transcription Pathway","M Phase","HIV Infection","Leishmania infection","
Signaling by FGFR in disease","Signaling by VEGF","Signaling by Insulin receptor","Mitotic G2-G2/M phases","Signaling by NTRKs","Axon guidance","Signaling by KIT in disease","Transcriptional Regulatio
n by TP53","Mitotic Metaphase and Anaphase","Host Interactions of HIV factors","Parasite infection","Signaling by FGFR1 in disease","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Insulin 
receptor signalling cascade","G2/M Transition","Signaling by NTRK1 (TRKA)","RET signaling","Drug resistance of KIT mutants","Regulation of TP53 Activity","Mitotic Anaphase","The role of Nef in HIV-1 r
eplication and disease pathogenesis","Leishmania phagocytosis","FGFR1 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","VEGFR2 mediated cell proliferation","IRS-media
ted signalling","Centrosome maturation","Signalling to ERKs","Dasatinib-resistant KIT mutants","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","Regulation of TP53 Expression and Degrad
ation","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centrosome","Prolonged ERK activation events","Nef Mediated CD4 Down-regulation","Regulation of TP53 D
egradation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","Neuronal System","Immune System",Metabolism,"Cellular responses to external stimuli","Programmed Cell Death","Transmissio
n across Chemical Synapses","Intracellular signaling by second messengers","Signaling by Non-Receptor Tyrosine Kinases","Signaling by GPCR","Adaptive Immune System","Metabolism of lipids","Cellular re
sponses to stress","Metabolism of carbohydrates",Apoptosis,"Cytokine Signaling in Immune system","Signaling by Hippo","Signaling by Rho GTPases","Neurotransmitter receptors and postsynaptic signal tra
nsmission","Oncogenic MAPK signaling","DAG and IP3 signaling","Signaling by PTK6","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","TCR signaling","Sphingolipid metabolism","PIP3 ac
tivates AKT signaling","Cellular Senescence","Glycogen metabolism","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Interleukins","Signaling by SCF-KIT","Signaling by MST1
","RHO GTPase Effectors","Regulation of mitotic cell cycle","Activation of NMDA receptors and postsynaptic events","Signaling by RAS mutants","EPH-Ephrin signaling","Leishmania parasite growth and sur
vival","Semaphorin interactions","Signaling by NTRK3 (TRKC)","CaM pathway","PTK6 promotes HIF1A stabilization","G alpha (q) signalling events","G1 Phase","Generation of second messenger molecules","Sp
hingolipid de novo biosynthesis","Signaling by FGFR3 in disease","Transcriptional Regulation by VENTX","PTEN Regulation","Oxidative Stress Induced Senescence","Glycogen breakdown (glycogenolysis)","Ca
spase activation via Dependence Receptors in the absence of ligand","Signaling by ROBO receptors","Interleukin-2 family signaling","HIV Life Cycle","PTK6 Down-Regulation","Transcriptional regulation b
y RUNX1","RHO GTPases activate PKNs","APC/C-mediated degradation of cell cycle proteins","Post NMDA receptor activation events","Signaling downstream of RAS mutants","EPHA-mediated growth cone collaps
e","Activation of TRKA receptors","Anti-inflammatory response favouring Leishmania parasite infection","CRMPs in Sema3A signaling","Activated NTRK3 signals through PI3K","Calmodulin induced events","G
astrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","Signaling by FGFR3 point mutants in cancer","Regulation of PTEN stability and activity","Sema4D in semaphorin signa
ling","Activation of RAC1","Interleukin-15 signaling","Late Phase of HIV Life Cycle","RUNX1 regulates transcription of genes involved in BCR signaling","Activation of APC/C and APC/C:Cdc20 mediated de
gradation of mitotic proteins","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","NGF-independant TRKA activation","FCGR3A-mediated IL10 synthesis","EGFR Transactivati
on by Gastrin","FGFR3 mutant receptor activation","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","Signalling to RAS","Transcription of the HIV genome","APC/C:Cd
c20 mediated degradation of mitotic proteins","Ras activation upon Ca2+ influx through NMDA receptor","Signaling by activated point mutants of FGFR3","p38MAPK events","HIV Transcription Elongation","A
PC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of C
yclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA739358(DANUSERTIB,CHEMBL1981047,Kinome_3738,Kinome3738,Kinome-3738,"Kinome 3738",ACMC-20c501,ACMC20c501,SCHEMBL2685432,HMS3244O13,HMS3244O14,HMS3244P13,HMS3654A04,BDBM50466807,AKOS015851423,NCGC003
89696-01,NCGC0038969601,AK468661,DB-014747,DB014747,FT-0665468,FT0665468,136M937,T2094,S1107,Danusertib,PHA-739358(Danusertib),"Danusertib (PHA-739358)"}

> <pdid>
PD011133

> <targets>
{"Aurora | FGFR | Src-bcr-Abl","Aurora Kinase",c-RET,FGFR,Bcr-Abl}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{21874004}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 34  0  0  0  0            999 V2000
    2.5855    3.0016    0.0000 C   0  0
    2.5912    1.5016    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0041    7.5017    0.0000 N   0  0
    1.2955    8.2523    0.0000 C   0  0
    2.5945    7.5021    0.0000 O   0  0
    1.2962    9.7532    0.0000 N   0  0
    2.5959   10.5038    0.0000 C   0  0
    2.5966   12.0038    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6051    5.9945    0.0000 O   0  0
   -3.9019    5.2406    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 N   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 13  1  0
  4 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16226

> <plate>
PLATE 003

> <well>
A4

> <supplier_cmpd_name>
Lexibulin

> <ctcr_id>
5292

> <supplier_cmpd_id>
T2090

> <smiles>
CCCC(Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3

> <pd_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SCHEMBL6112521,HMS3655N08,BCP02278,AKOS026750347,NCGC00389386-01,NCGC0038938601,AK474124,T2090,S2195,Lexibulin,"CYT997 (Lexibulin)"}

> <pdid>
PD010832

> <targets>
{"Microtubule Associated"}

> <classes>
{}

> <pubchem_cids>
{56675648}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2990  -10.5965    0.0000 C   0  0
   -2.3028  -11.7111    0.0000 C   0  0
   -3.7700  -11.3990    0.0000 C   0  0
   -4.7767  -12.5121    0.0000 C   0  0
   -6.2443  -12.1977    0.0000 C   0  0
   -7.2510  -13.3108    0.0000 C   0  0
   -6.7902  -14.7383    0.0000 O   0  0
   -8.7185  -12.9965    0.0000 N   0  0
   -9.7247  -14.1089    0.0000 O   0  0
   -4.2333   -9.9723    0.0000 C   0  0
   -3.2294   -8.8578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
 26 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16227

> <plate>
PLATE 003

> <well>
A5

> <supplier_cmpd_name>
Panobinostat

> <ctcr_id>
7451

> <supplier_cmpd_id>
T2383

> <smiles>
Cc1[nH]c2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3

> <pd_targets>
{HDAC7,HDAC5,HDAC6,HDAC8,HDAC9,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,BRD4,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class IIa","HDAC class IIb","HDAC class I","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription",Mitotic,"Disorders of Devel
opmental Biology","Infectious disease","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Disorders of Nervous System Development","SARS-CoV Infections","Signaling by NOTCH1 HD
+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Pervasive developmental disorders","Transcriptional Regulation by TP53","Potential therapeutics 
for SARS","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RU
NX2 regulates osteoblast differentiation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability 
to the NCoR/SMRT complex","RUNX2 regulates chondrocyte maturation"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{AM808102,AS-17046,AS17046,HY-10224,HY10224,QC-10419,QC10419,SMR004702978,Panobinostat,404950-80-7,404950807,LBH589,LBH-589,Farydak,Faridak,"LBH 589","Panobinostat (LBH589)",NVP-LBH-589,NVPLBH589,UNII
-9647FM7Y3Z,UNII9647FM7Y3Z,LBH-589B,LBH589B,CHEBI:85990,9647FM7Y3Z,"404950-80-7 (free base)","404950807 (free base)",NVP-LBH589,"Farydak (TN)",T2383,761190,S1030}

> <pdid>
PD003575

> <targets>
{HDAC,Apoptosis,Autophagy,HIV}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6918837}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 36 40  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 N   0  0
   -5.1009   -2.6017    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 N   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
   -9.6042   -0.0082    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 N   0  0
  -11.8550   -1.3042    0.0000 C   0  0
  -12.6072   -2.6020    0.0000 O   0  0
  -12.6036   -0.0034    0.0000 N   0  0
  -14.1036   -0.0004    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 20 34  2  0
 34 35  1  0
 35 18  1  0
 35 36  2  0
 36  9  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16228

> <plate>
PLATE 003

> <well>
A6

> <supplier_cmpd_name>
CUDC-907

> <ctcr_id>
6846

> <supplier_cmpd_id>
T2078

> <smiles>
COc1ccc(cn1)c2nc(N3CCOCC3)c4sc(CN(C)c5ncc(cn5)C(=O)NO)cc4n2

> <pd_targets>
{HDAC11,HDAC2,HDAC7,HDAC10,HDAC6,PIK3CD,HDAC1,PIK3CB,PIK3CG,PIK3R1,MTOR,HDAC3,PIK3CA,HDAC4,HDAC9,HDAC8,HDAC5,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Kinase,"Histone deacetylase","Protein Kinase","HDAC class IV","HDAC class I","HDAC class IIa","HDAC class IIb","Atypical protein kinase group","Atypic
al protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.5.1.- Histone deacetylases (HDACs)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phospha
tidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Immune System","Signal Transduction",Metabolism,"Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymer
ase II Transcription","Cytokine Signaling in Immune system","Disorders of Developmental Biology","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids",Mitotic,"Signaling by NOTCH1 in Cancer"
,"Generic Transcription Pathway","Signaling by Interleukins","Disorders of Nervous System Development","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by FGFR in disease","M Phase
","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX2",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Pervasive develo
pmental disorders","Insulin receptor signalling cascade","PI Metabolism","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Reg
ulation of TP53 Activity","RUNX2 regulates bone development","Interleukin receptor SHC signaling","Loss of function of MECP2 in Rett syndrome","IRS-mediated signalling","Synthesis of PIPs at the plasm
a membrane","FGFR1 mutant receptor activation","Mitotic Anaphase","Regulation of TP53 Activity through Acetylation","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-D
NA","PI3K Cascade","Regulation of TP53 Expression and Degradation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Signaling by cytosolic FGFR1 fusion mutants","RUNX2 regulates chondrocyte m
aturation","Separation of Sister Chromatids","Regulation of TP53 Degradation"}

> <broad_targets>
{HDAC2,PIK3R1}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{UDC90,QC-11642,QC11642,CUDC-907,CUDC907,1339928-25-4,1339928254,Fimepinostat,"CUDC 907","PI3K/HDAC Inhibitor",UNII-3S9RX35S5X,UNII3S9RX35S5X,3S9RX35S5X,CHEMBL3622533,"Fimepinostat (USAN)","Fimepinost
at (USAN/INN)","PI3K/HDAC Inhibitor centn",MLS006010994,GTPL8952,SCHEMBL1284705,AOB6775,T2078,S2759}

> <pdid>
PD010586

> <targets>
{PI3K,HDAC,Apoptosis}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{54575456}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 36 42  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -4.2128    0.7135    0.0000 C   0  0
   -5.7049    0.8679    0.0000 C   0  0
   -6.3128   -0.5034    0.0000 N   0  0
   -1.2962   -3.7484    0.0000 F   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 S   0  0
    2.5550    4.4193    0.0000 C   0  0
    4.0558    4.4171    0.0000 N   0  0
    4.8104    5.7135    0.0000 C   0  0
    6.3104    5.7083    0.0000 C   0  0
    7.0559    4.4067    0.0000 N   0  0
    6.3014    3.1102    0.0000 C   0  0
    4.8014    3.1155    0.0000 C   0  0
    8.5567    4.3984    0.0000 C   0  0
    9.3008    3.0950    0.0000 C   0  0
   10.5494    2.4154    0.0000 C   0  0
    9.2451    1.6745    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  8 16  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
  1 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16229

> <plate>
PLATE 003

> <well>
A7

> <supplier_cmpd_name>
PI3065

> <ctcr_id>
11407

> <supplier_cmpd_id>
T2083

> <smiles>
c1(c2c(nc(n1)c1c(ccc3c1cc[nH]3)F)cc(s2)CN1CCN(CC1)CC1CC1)N1CCOCC1

> <pd_targets>
{PIK3CA,PIK3R1,PIK3CB,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Signaling by Interleukins","Insulin receptor sign
alling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","Interleukin receptor SHC signaling","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI-3065,PI3065,955977-50-1,955977501,"PI 3065",CHEMBL4450504,GTPL8242,SCHEMBL2468696,EX-A531,EXA531,AOB87791,BCP12801,BDBM50507818,MFCD28167771,s7623,AKOS025404833,ZINC144899724,CCG-269751,CCG269751,
LM-3414,LM3414,PI-3065|PI3065,PI3065|PI3065,NCGC00386429-03,NCGC0038642903,AC-30278,AC30278,AK174780,AS-55952,AS55952,DA-40130,DA40130,H,T2083}

> <pdid>
PD013000

> <targets>
{PI3K,DNA-PK,mTOR,p110¦Á,p110¦Â,p110¦Ä}

> <classes>
{"DNA Damage/DNA Repair","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{24937012}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 35 39  0  0  0  0            999 V2000
    6.4396   -9.0101    0.0000 C   0  0
    4.9576   -8.7783    0.0000 C   0  0
    4.4162   -7.3785    0.0000 O   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.8823   -3.0806    0.0000 C   0  0
   -3.1625   -4.5542    0.0000 C   0  0
   -1.8476   -5.2761    0.0000 C   0  0
   -0.7547   -4.2486    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
   -0.4281   -9.2575    0.0000 N   0  0
   -1.9110   -9.0312    0.0000 C   0  0
   -2.8485  -10.2022    0.0000 C   0  0
   -2.3031  -11.5996    0.0000 C   0  0
   -3.2405  -12.7706    0.0000 O   0  0
   -0.8202  -11.8259    0.0000 C   0  0
    0.1172  -10.6549    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 17 23  1  0
 23 10  1  0
 23 24  2  0
 24  7  1  0
  5 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16230

> <plate>
PLATE 003

> <well>
A8

> <supplier_cmpd_name>
Mps1-IN-2

> <ctcr_id>
11567

> <supplier_cmpd_id>
T1839

> <smiles>
CCOc1c(Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)ccc(c1)N1CCC(O)CC1

> <pd_targets>
{TTK,PLK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase TTK family","Other protein kinase PLK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TTK family","Polo-like kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PS1IN,Mps1-IN-2,Mps1IN2,1228817-38-6,1228817386,MPS1IN2,"Scaffold, B13",SCHEMBL618437,CHEMBL3974629,BDBM36486,BCP19164,EX-A1000,EXA1000,MFCD28167735,ZINC62260347,AKOS026750230,"Mps1-IN-2, >=98 (HPLC)
","Mps1IN2, >=98 (HPLC)",NCGC00386761-02,NCGC0038676102,DA-47027,DA47027,HY-13994,HY13994,FT-0735611,FT0735611,T1839}

> <pdid>
PD016379

> <targets>
{Mps1}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{44968267}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 37 41  0  0  0  0            999 V2000
    3.2256   -4.6869    0.0000 C   0  0
    2.7071   -3.2793    0.0000 O   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    6.1069   -1.2335    0.0000 C   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.6002    1.8430    0.0000 F   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 N   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6526   -0.2516    0.0000 N   0  0
   -5.9845   -1.7153    0.0000 C   0  0
   -7.4163   -2.1625    0.0000 C   0  0
   -7.7450   -3.6260    0.0000 C   0  0
   -6.6419   -4.6424    0.0000 C   0  0
   -6.9738   -6.1061    0.0000 C   0  0
   -5.8725   -7.1245    0.0000 O   0  0
   -8.4063   -6.5512    0.0000 O   0  0
   -5.2101   -4.1953    0.0000 C   0  0
   -4.1043   -5.2101    0.0000 O   0  0
   -2.6731   -4.7610    0.0000 C   0  0
   -4.8814   -2.7318    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 18  1  0
 16 29  1  0
 29 30  2  0
 30 13  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 10  1  0
 37 31  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16231

> <plate>
PLATE 003

> <well>
A9

> <supplier_cmpd_name>
Alisertib

> <ctcr_id>
2437

> <supplier_cmpd_id>
T2241

> <smiles>
COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25

> <pd_targets>
{LRRK2,AURKA,NTRK1,PTK2,ERBB4,LCK,RPS6KA3,GRK5,FGFR1,AURKB,EPHA2,FLT1,PDPK1,NTRK2,FGFR3,ABL1,RET,SRC,KDR,FRK,GABRA1,ROS1,PLK4,LTK,LIMK1,PIM3,CSNK2A1,SRPK1,BLK,SLK,NTRK3,TNK2,BTK,INCENP,EGFR,ERBB2,CDK8
,PRKACA,FER,CLK4,BRSK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel","Protein Kinase","GABA-A receptor","TKL protein kinase group","Other protein kinase group","TK protein kinase group","AGC protein kinase group",
"CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","TKL protein kinase LRRK family","Other protein kinase AUR family","Tyrosine protein kinase Trk family","Tyrosine pro
tein kinase Fak family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","AGC protein kinase RSK family","AGC protein kinase GRK family","Tyrosine protein kinase FGFR family"
,"Tyrosine protein kinase Eph family","Tyrosine protein kinase VEGFR family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Abl family","Tyrosine protein kinase Ret family","Tyrosine pro
tein kinase Sev family","Other protein kinase PLK family","Tyrosine protein kinase Alk family","TKL protein kinase LISK family","CAMK protein kinase PIM family","Other protein kinase CK2 family","CMGC
 protein kinase SRPK family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Tec family","CMGC protein kinase CDK family","AGC protein kinase PKA family
","Tyrosine protein kinase Fer family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK subfamily","AGC protein kinase GRK subfamily","TKL protein kinase LIM
K subfamily","STE protein kinase SLK subfamily","CMGC protein kinase CDK8 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","GABA<sub>A</sub> receptors","CAM
K: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TKL: Tyrosine kinase-like","Other
 protein kinases","TK: Tyrosine kinase","RSK family","G protein-coupled receptor kinases (GRKs)","PDK1 family","PIM family","SRPK family","STE20 family","Cyclin-dependent kinase (CDK) family","Protein
 kinase A (PKA) family","CLK family","CAMK-like (CAMKL) family","Leucine-rich repeat kinase (LRRK) family","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","RSK subfamily","GRK4 subfamily","Polo-like kinase (PLK) family","LIM domain kinase (LISK) family","Casein kinase 2 (CK2) family","SLK subfamily","CDK8 subfamily","BRSK subfamily","Type VII
 RTKs: Neurotrophin receptor/Trk family","Fak family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XII
I RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Type XIX RTKs: Leukocyte ty
rosine kinase (LTK) receptor family","LIMK subfamily","Ack family","Tec family","Fer family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Neuronal System","Immune System","Cell Cycle","Developmental Biology","Signaling by Non-Receptor Tyrosine Kinases","RNA Polymerase II 
Transcription","Signaling by Receptor Tyrosine Kinases","Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR","Diseases of signal transduction by grow
th factor receptors and second messengers",Mitotic,"Nervous system development","Intracellular signaling by second messengers","Signaling by PTK6","Generic Transcription Pathway","Signaling by NTRKs",
"Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Toll-like Receptor Cascades","GPCR downstream signalling","Signaling by FGFR in disease","M Ph
ase","Axon guidance","Signaling by VEGF","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Signaling by NOTCH1 in Cancer","Signaling by SCF-KIT","PTK6 promotes HIF1A stabilization","Transcripti
onal Regulation by TP53","Signaling by NTRK1 (TRKA)","Parasite infection","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade
","G alpha (q) signalling events","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","VEGF ligand-receptor interactions","Signaling by FGFR3 in disease","RET signa
ling","VEGFA-VEGFR2 Pathway","PTEN Regulation","GABA receptor activation","G2/M Transition","Semaphorin interactions","Transcriptional regulation by RUNX1","Signaling by NTRK3 (TRKC)","Signaling by NO
TCH1 HD+PEST Domain Mutants in Cancer","Regulation of TP53 Activity","Signalling to ERKs","Leishmania phagocytosis","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and dis
ease pathogenesis","MyD88 cascade initiated on plasma membrane","FGFR1 mutant receptor activation","Mitotic Anaphase","EPHA-mediated growth cone collapse","VEGF binds to VEGFR leading to receptor dime
rization","Activation of TRKA receptors","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activity","Centrosome maturation","Sema4D i
n semaphorin signaling","RUNX1 regulates transcription of genes involved in BCR signaling","Activated NTRK3 signals through PI3K","Gastrin-CREB signalling pathway via PKC and MAPK","Constitutive Signa
ling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","Long-term potentiation","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","Regulation of
 TP53 Expression and Degradation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the c
entrosome","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3","p38MAPK events","Loss of Nlp from mitotic centrosomes","CREB phosphorylation"}

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Alisertib,1028486-01-2,1028486012,MLN8237,MLN-8237,"MLN8237 (Alisertib)","MLN 8237",UNII-T66ES73M18,UNIIT66ES73M18,CHEMBL483158,T66ES73M18,"Alisertib (USAN:INN)","Alisertib (MLN8237)","Alisertib (USA
N)","MLN8237,Alisertib",Kinome_3770,Kinome3770,Kinome-3770,"Kinome 3770",PubChem22398,"Alisertib; MLN8237",M,T2241,S1133,alisertib}

> <pdid>
PD003337

> <targets>
{Aurora,"Aurora Kinase",Apoptosis,Autophagy}

> <classes>
{Cell Cycle,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24771867}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 23  0  0  0  0            999 V2000
    4.6379    5.2745    0.0000 Br  0  0
    4.3480    3.8028    0.0000 C   0  0
    5.4777    2.8159    0.0000 C   0  0
    5.1878    1.3442    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    2.9286    3.3180    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
 18 13  1  0
  8 19  1  0
 19  5  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16232

> <plate>
PLATE 003

> <well>
A10

> <supplier_cmpd_name>
KenPaullone

> <ctcr_id>
489

> <supplier_cmpd_id>
T2247

> <smiles>
Brc1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1

> <pd_targets>
{MARK3,CCNB1,CDK1,ALDH1A1,KMT2A,MEN1,TP53,HTT,CYP2D6,GMNN,CDC42BPA,PLK4,LIMK1,CDC7,FLT4,CDK2,GSK3B,SRC,AURKB,CCNA1,CCNA2,CHEK1,CDK5,CDK5R1,CSNK2A1,CHEK2,MAPT,CHRM1,CYP1A2,ABL1,MARK2,FLT1,LCK,MAPK3,NFK
B1,RAB9A,SMN1,NPC1,THPO,DYRK1A,LMNA,CCNB2,CCNB3,PFMRK,PIM1,PDPK1,STK3,KDR,TSHR,HIF1A,CYP3A4,AURKA,LYN,MAPK1,THRB,NFO,RORC,BLM,CSF1R,NIN,GSK3A,ROCK2,KDM4E,PYK,FYN,HSD17B10,PMP22,PKM,CYP2C9,FLT3,ROCK1,M
TOR,CCNT1,CDK9}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Unclassified protein","Other cytosolic protein","Membrane receptor",Transporter,"Other nuclear protein",Kinase,Protease,Oxidoreductase,Reader,"Cy
tochrome P450","Family A G protein-coupled receptor",Hydrolase,"Nuclear receptor",Eraser,Transferase,"Protein Kinase","Cysteine protease",Bromodomain,"Cytochrome P450 family 2","Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine deme
thylase","CAMK protein kinase group","CMGC protein kinase group","Cysteine protease CA clan","Cytochrome P450 family 2D","AGC protein kinase group","Other protein kinase group","TKL protein kinase gro
up","TK protein kinase group","Monoamine receptor","Cytochrome P450 family 1A","Tudor domain","STE protein kinase group","Glycohormone receptor","Cytochrome P450 family 3A","Nuclear hormone receptor s
ubfamily 1 group A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 2C","Atypical protein kinase group","CAMK protein kinase CAMK1 family","CMGC prot
ein kinase CDK family","Cysteine protease C1A family","Cytochrome P450 2D6","AGC protein kinase DMPK family","Other protein kinase PLK family","TKL protein kinase LISK family","Other protein kinase CD
C7 family","Tyrosine protein kinase VEGFR family","CMGC protein kinase GSK family","Tyrosine protein kinase Src family","Other protein kinase AUR family","Other protein kinase CK2 family","CAMK protei
n kinase RAD53 family","Acetylcholine receptor","Cytochrome P450 1A1","Tyrosine protein kinase Abl family","CMGC protein kinase MAPK family","CMGC protein kinase DYRK family","CAMK protein kinase PIM 
family","AGC protein kinase PDK1 subfamily","STE protein kinase STE20 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group 
F member 3","Tyrosine protein kinase PDGFR family","Cytochrome P450 2C9","Atypical protein kinase PIKK family","CAMK protein kinase MARK subfamily","CMGC protein kinase CDC2 subfamily","AGC protein ki
nase GEK subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase CHK1 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily","CMGC protein kinase Dyrk1 subfamily","STE 
protein kinase MST subfamily","AGC protein kinase ROCK subfamily","Tyrosine protein kinase SrcA","Atypical protein kinase FRAP subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Cytochrome P450","Catalytic receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Nuclear hormone receptors","Chromatin
 modifying enzymes","2.7.1.40 Pyruvate kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CYP2 family: drug metabolising subset","AGC: Containing PKA",PKG,"PKC families","Receptor kinases"
,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP1 family","SLC65 NPC-type cholesterol transporters","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile
 20 kinases","Glycoprotein hormone receptors","CYP3 family","1A. Thyroid hormone receptors","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases",Atypical,"CAMK-like (CAMKL) family","DM
PK family","Other protein kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK) family","Mitogen-activated protein kinases (
MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","PIM family","PDK1 family","STE20 family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","
MARK subfamily","GEK subfamily","Polo-like kinase (PLK) family","LIM domain kinase (LISK) family","CDC7 family","Receptor tyrosine kinases (RTKs)","CDK1 subfamily","GSK subfamily","Non-receptor tyrosi
ne kinases (nRTKs)","Aurora kinase (Aur) family","CHK1 subfamily","Casein kinase 2 (CK2) family","ERK subfamily","CDK5 subfamily","Dyrk1 subfamily","MST subfamily","Rho kinase","FRAP subfamily","LIMK 
subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Developmental Biology","Signal Transduction","DNA Repair","Neuronal System","Immune System","Metabolism of RNA","Transport of small 
molecules",Hemostasis,"Cellular responses to external stimuli","Metabolism of proteins","Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","Cell
 Cycle Checkpoints","RNA Polymerase II Transcription",Mitotic,"Nervous system development","Signaling by Receptor Tyrosine Kinases","Infectious disease","DNA Double-Strand Break Repair","Transmission 
across Chemical Synapses","Signaling by GPCR","Innate Immune System","Cytokine Signaling in Immune system","Signaling by Rho GTPases","Metabolism of non-coding RNA","Plasma lipoprotein assembly",remod
eling,"and clearance","Platelet activation","signaling and aggregation","Signaling by Hippo","Cellular responses to stress","Metabolism of lipids","Post-translational protein modification","Metabolism
 of amino acids and derivatives","Metabolism of carbohydrates","Oncogenic MAPK signaling","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Mito
tic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Axon guidance","Signaling by VEGF","SARS-CoV Infections","Signaling by NTRKs","M Phase","Homology Directed Repair","Neurotransmitter recepto
rs and postsynaptic signal transmission","GPCR ligand binding","Leishmania infection","HIV Infection","Toll-like Receptor Cascades","Signaling by Interleukins","Rho GTPase cycle","snRNP Assembly","Pla
sma lipoprotein clearance","Platelet Aggregation (Plug Formation)","FLT3 signaling in disease","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"B
ranched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Glucose metabolism","Signaling by Insulin receptor","Regulation of mitotic cell cycle","Signaling
 by RAS mutants","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","G1/S Transition","G2/M Transition"
,"Semaphorin interactions","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Signaling by NTRK1 (TRKA)","Mitotic Metaphase and Anaphase","HDR through Hom
ologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Parasite infection","Host Interactions of H
IV factors","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","RHOBTB GTPase Cycle","LDL clearance","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","VEGFA-VEGFR2 Pathway
","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","T
ranscriptional regulation by RUNX3","Transcriptional Regulation by VENTX",Glycolysis,"Insulin receptor signalling cascade","APC/C-mediated degradation of cell cycle proteins","Signaling downstream of 
RAS mutants","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity",Xenobiotics,"Activation of the pre-replicative complex","Centrosome maturation","Sema4D in semaphorin 
signaling","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","SARS-CoV-1 Genome Replication and Transcription","Signalling to ERKs","Mitotic Anaphase","HDR through H
omologous Recombination (HRR)","Post NMDA receptor activation events","Amine ligand-binding receptors","Leishmania phagocytosis","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 
cascade initiated on plasma membrane","Interleukin-1 signaling","RHOBTB3 ATPase cycle","STAT5 activation downstream of FLT3 ITD mutants","VEGFR2 mediated cell proliferation","Anti-inflammatory respons
e favouring Leishmania parasite infection","Biosynthesis of maresins","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","IRS-mediated signalling","Activatio
n of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Stabilization of p53","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","
Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Signalling to RAS","Separation of Sister Chromatids","Ho
mologous DNA Pairing and Strand Exchange","Regulation of TP53 Activity through Phosphorylation","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Aromatic amines can be N
-hydroxylated or N-dealkylated by CYP1A2","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","MAP3K
8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","FCGR3A-mediated IL10 synthesis"
,"Nef and signal transduction","PI3K Cascade","APC/C:Cdc20 mediated degradation of mitotic proteins","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","Regulatio
n of TP53 Degradation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Ini
tiation of Nuclear Envelope (NE) Reformation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated
 degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CCNB1,CDK1,CDK5,GSK3B}

> <broad_moa>
{"CDK inhibitor","glycogen synthase kinase inhibitor"}

> <synonyms>
{kenpaullone,142273-20-9,142273209,9-Bromopaullone,9Bromopaullone,"NSC 664704","9-Bromo-7,12-dihydroindolo(3,2-d)(1)benzazepin-6(5H)-one","9Bromo7,12dihydroindolo(3,2d)(1)benzazepin6(5H)one",NSC-66470
4,NSC664704,9-Bromopaullone;NSC-664704,9Bromopaullone;NSC664704,"9-bromo-7,12-dihydrobenzo(2,3)azepino(4,5-b)indol-6(5H)-one","9bromo7,12dihydrobenzo(2,3)azepino(4,5b)indol6(5H)one",Indolo(3,2-d)(1)be
nz,2d)(1)benz,T2247,"EMD 422000",EI-310,KenPaullone,422000,Kenpaullone}

> <pdid>
PD002702

> <targets>
{CDK,GSK-3beta}

> <classes>
{}

> <pubchem_cids>
{3820}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 37 42  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.9095    2.9665    0.0000 C   0  0
   -4.4013    3.1233    0.0000 C   0  0
   -5.0114    1.7529    0.0000 S   0  0
   -5.0116    4.4923    0.0000 C   0  0
   -4.1299    5.7059    0.0000 C   0  0
   -2.6381    5.5491    0.0000 C   0  0
   -2.0280    4.1788    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -6.4957   -0.7554    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 N   0  0
   -6.4914   -3.7570    0.0000 C   0  0
   -6.4892   -5.2578    0.0000 C   0  0
   -7.7857   -6.0124    0.0000 C   0  0
   -7.7805   -7.5124    0.0000 N   0  0
   -6.4788   -8.2579    0.0000 C   0  0
   -5.1824   -7.5034    0.0000 C   0  0
   -5.1876   -6.0034    0.0000 N   0  0
   -6.4736   -9.7579    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8538    0.6657    0.0000 C   0  0
    5.2865    1.1101    0.0000 C   0  0
    5.8323    2.5073    0.0000 N   0  0
    5.0802    3.8052    0.0000 C   0  0
    3.5966    4.0264    0.0000 C   0  0
    2.4986    3.0044    0.0000 C   0  0
    7.3279    2.6218    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
  9 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 30  1  0
 33 37  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16233

> <plate>
PLATE 003

> <well>
A11

> <supplier_cmpd_name>
CX5461

> <ctcr_id>
11568

> <supplier_cmpd_id>
T2100

> <smiles>
c1c(nc2c(c1)c(=O)c(c1n2c2c(s1)cccc2)C(=O)NCc1cnc(cn1)C)N1CCN(CCC1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{CX-5461,CX5461,1138549-36-6,1138549366,"CX 5461",UNII-3R4C5YLB9I,UNII3R4C5YLB9I,3R4C5YLB9I,C27H27N7O2S,cc-1,cc1,CHEMBL4303309,SCHEMBL12254622,CHEBI:95090,DTXSID20150591,SYN3031,CHEBI:156287,HMS3426K1
5,AOB87721,BCP02547,EX-A1303,EXA1303,ABP000959,NSC782164,s2684,AKOS026750351,ZINC100015,T2100}

> <pdid>
PD012876

> <targets>
{"Pol I-driven transcription of rRNA"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{25257557}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    2.8702   -8.2985    0.0000 C   0  0
    1.4134   -7.9408    0.0000 C   0  0
    0.3757   -9.0238    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
    2.0333   -5.4186    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
   -0.2555   -2.1767    0.0000 O   0  0
   -0.8791   -4.6991    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
   -1.5022   -7.2213    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 27 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16234

> <plate>
PLATE 003

> <well>
B2

> <supplier_cmpd_name>
Ganetespib

> <ctcr_id>
6335

> <supplier_cmpd_id>
T2309

> <smiles>
CC(C)c1cc(c(O)cc1O)c2nnc(O)n2c3ccc4n(C)ccc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANETESPIB (STA9090",Ganetespib,888216-25-9,888216259,"Ganetespib (STA-9090)","Ganetespib (STA9090)",STA-9090,STA9090,"STA 9090",UNII-2E8412Y946,UNII2E8412Y946,CHEMBL2103879,2E8412Y946,"Ganetespib (U
SAN:INN)",Genetespib,"Ganetespib (USAN)",STA9090/Ganetespib,Tube727,"Ganetespib,STA-9090","Ganetespib,STA9090",T2309,S1159}

> <pdid>

> <targets>
{HSP,HSP (e.g. HSP90),Apoptosis}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135564985}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    6.3868   -4.3485    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 N   0  0
   -4.5990   -1.4976    0.0000 C   0  0
   -5.7155   -0.4959    0.0000 O   0  0
   -4.9089   -2.9661    0.0000 C   0  0
   -6.3339   -3.4347    0.0000 C   0  0
   -6.6406   -4.9030    0.0000 C   0  0
   -5.5224   -5.9028    0.0000 N   0  0
   -5.8292   -7.3711    0.0000 C   0  0
   -4.0975   -5.4343    0.0000 C   0  0
   -3.7907   -3.9660    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -2.0807    1.7558    0.0000 C   0  0
   -4.2009    0.2164    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 14 24  1  0
 24 11  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16235

> <plate>
PLATE 003

> <well>
B3

> <supplier_cmpd_name>
PHA-793887

> <ctcr_id>
579

> <supplier_cmpd_id>
T2113

> <smiles>
CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C

> <pd_targets>
{CCNE1,CDK2,CCNH,CDK7,CCND1,CDK4,GSK3B,CCNT1,CDK9,CCNA1,CCNA2,CCNB1,CDK1,CDK5,CDK5R1,CDK10,CDK11B,CDK12,CDK13,CDK14,CDK15,CDK16,CDK17,CDK18,CDK19,CDK20,CDK3,CDK6,CDK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase GSK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily",
"CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA79388,DB12686,NSC-800851,NSC800851,PHA-793887,PHA793887,718630-59-2,718630592,UNII-MKS45S912B,UNIIMKS45S912B,MKS45S912B,CHEMBL1230607,"718630-59-2 (free base)","718630592 (free base)","PHA 793887",
C19H31N5O2,cc-404,cc404,MLS006010173,SCHEMBL5110328,CHEBI:91371,DTXSID50222134,BCPP000110,HMS3265M13,HMS3265M14,HMS3265N13,HMS32,T2113,S1487}

> <pdid>
PD003377

> <targets>
{CDK,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{46191454}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.1047    0.0001    0.0000 C   0  0
   -4.4642   -1.3160    0.0000 N   0  0
   -5.5800   -2.3185    0.0000 C   0  0
   -6.8783   -1.5671    0.0000 C   0  0
   -6.5649   -0.1002    0.0000 C   0  0
   -5.8521    1.3006    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 N   0  0
    6.3039    0.7175    0.0000 Cl  0  0
    3.8039    0.7175    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16236

> <plate>
PLATE 003

> <well>
B4

> <supplier_cmpd_name>
Veliparib dihydrochloride

> <ctcr_id>
11414

> <supplier_cmpd_id>
T2105

> <smiles>
c1cc(c2c(c1)nc([nH]2)C1(NCCC1)C)C(=O)N.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{912445-04-6,912445046,SCHEMBL2368889,AKOS026750354,FT-0689280,FT0689280,T2105,"Veliparib dihydrochloride"}

> <pdid>

> <targets>
{PARP1,PARP2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{25193407}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 13  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.7996   -1.4883    0.0000 S   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16237

> <plate>
PLATE 003

> <well>
B5

> <supplier_cmpd_name>
Triapine

> <ctcr_id>
7887

> <supplier_cmpd_id>
T1982

> <smiles>
NC(=S)NN=Cc1ncccc1N

> <pd_targets>
{RRM2,CISD1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.17.4.1 Ribonucleoside-diphosphate reductases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{RRM1,RRM2}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{4362135,143621-35-6,143621356,((E)-(3-aminopyridin-2-yl)methylideneamino)thiourea,((E)(3aminopyridin2yl)methylideneamino)thiourea,3-AP,3AP,2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2(
(3Aminopyridin2yl)methylene)hydrazinecarbothioamide,"PAN-811;NSC# 663249;OCX191","PAN811;NSC# 663249;OCX191","3-Aminopyridine-2-carboxaldehyde thiosemicarbazone","3Aminopyridine2carboxaldehyde thiosem
icarbazone",ACMC-1CFXF,ACMC1CFXF,((3-aminopyridin-2-yl)m,((3aminopyridin2yl)m,T1982,S7470,Triapine}

> <pdid>
PD013043

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{3006315}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 38 40  0  0  0  0            999 V2000
    7.6972   -1.8773    0.0000 Cl  0  0
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2556    0.0000 C   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -0.0049   -7.5064    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    3.8756   -9.7579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  5 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 31  1  0
 37 38  1  0
 38 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16238

> <plate>
PLATE 003

> <well>
B6

> <supplier_cmpd_name>
SB743921

> <ctcr_id>
6803

> <supplier_cmpd_id>
T2255

> <smiles>
Cl.CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2

> <pd_targets>
{KIF11,KCNH2}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Other protein targets","Ion channels",Kinesins,"Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Vesicle-mediated transport","Muscle contraction","Membrane Trafficking","Cardiac conduction","Intra-Golgi and retrograde Golgi-to-ER traffic","Phase 3 - rapid repolarisation","Golgi-to-ER retrograde
 transport","COPI-dependent Golgi-to-ER retrograde traffic"}

> <broad_targets>
{KIF11}

> <broad_moa>
{"kinesin-like spindle protein inhibitor"}

> <synonyms>
{SCHEMBL649759,AKOS026750394,CS-0233,CS0233,AK312797,HY-12069,HY12069,FT-0660379,FT0660379,S2182,"SB 743921",SB743921}

> <pdid>
PD003394

> <targets>
{Kinesin}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{66576996}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6005   -2.9949    0.0000 N   0  0
    3.9021   -3.7404    0.0000 C   0  0
    5.2008   -2.9882    0.0000 N   0  0
    6.5021   -3.7360    0.0000 C   0  0
    7.8012   -2.9860    0.0000 C   0  0
    9.1002   -3.7360    0.0000 C   0  0
    9.1002   -5.2360    0.0000 C   0  0
    7.8012   -5.9860    0.0000 C   0  0
    6.5021   -5.2360    0.0000 C   0  0
   10.4000   -5.9865    0.0000 C   0  0
   11.6990   -6.7365    0.0000 N   0  0
    3.9073   -5.2404    0.0000 N   0  0
    2.6108   -5.9949    0.0000 C   0  0
    2.6160   -7.4949    0.0000 N   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 Br  0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  3  0
 12 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 10  1  0
 25 26  1  0
  4 27  1  0
 27 28  3  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16239

> <plate>
PLATE 003

> <well>
B7

> <supplier_cmpd_name>
Etravirine

> <ctcr_id>
4263

> <supplier_cmpd_id>
T2551

> <smiles>
Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N

> <pd_targets>
{"REVERSE TRANSCRIPTASE",ABCB1,ABCG2,ABCC3,GAG-POL,ABCC2,ABCC1,KCNH2,POL}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Ion channel","Primary active transporter",Protease,"Voltage-gated ion channel",Hydrolase,"ATP-binding cassette","Cysteine protease","Potassium channels","AB
CB subfamily","ABCG subfamily","ABCC subfamily","Cysteine protease CA clan","Voltage-gated potassium channel","Cysteine protease C1A family"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","ABCG subfamily","ABCC subfamily","Potassium channels","Voltage-gated potassium cha
nnels"}

> <pathway_reactome>
{Metabolism,Disease,"Muscle contraction","Abacavir transport and metabolism","Metabolism of lipids","Disorders of transmembrane transporters","Cardiac conduction","Abacavir transmembrane transport","M
etabolism of steroids","ABC transporter disorders","Fatty acid metabolism","Phase 3 - rapid repolarisation","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Arachidonic acid metaboli
sm","Recycling of bile acids and salts","Synthesis of Leukotrienes (LT) and Eoxins (EX)"}

> <broad_targets>
{CYP2C19,CYP2C9,CYP3A4}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Etravirine,269055-15-4,269055154,Intelence,"Etravirine (TMC125)",TMC-125,TMC125,"TMC 125",R165335,R-165335,UNII-0C50HW4FO1,UNII0C50HW4FO1,C20H15BrN6O,0C50HW4FO1,CHEMBL308954,CHEBI:63589,1142095-93-9,
1142095939,65B,Intelence(TM),"DAPY deriv","Intelence (TN)","Diaminopyrimidine deriv",T2551,S3080}

> <pdid>
PD005642

> <targets>
{"Reverse Transcriptase"}

> <classes>
{Microbiology}

> <pubchem_cids>
{193962}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 19  0  0  1  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  2  0  0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17  8  1  0
 17 11  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16240

> <plate>
PLATE 003

> <well>
B8

> <supplier_cmpd_name>
Didanosine

> <ctcr_id>
4950

> <supplier_cmpd_id>
T2578

> <smiles>
OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Didanosine,Prestw-153,Prestw153,CPD000058576,T2578,SAM001246673}

> <pdid>
PD000482

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{50599}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 60 65  0  0  1  0            999 V2000
    3.2068   -5.7810    0.0000 C   0  0
    2.2448   -4.6301    0.0000 O   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2115   -2.5379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
  -10.1074   -0.2810    0.0000 N   0  0
  -10.1032    1.2199    0.0000 C   0  0
   -8.8018    1.9658    0.0000 O   0  0
  -11.4003    1.9748    0.0000 O   0  0
  -11.3961    3.4756    0.0000 C   0  0
  -12.6925    4.2301    0.0000 C   0  0
  -10.0947    4.2215    0.0000 C   0  0
  -11.3911    4.9756    0.0000 C   0  0
   -8.8129   -2.5367    0.0000 C   0  0
  -10.1117   -3.2872    0.0000 C   0  0
  -10.1112   -4.7872    0.0000 C   0  0
   -8.8120   -5.5368    0.0000 C   0  0
   -7.5132   -4.7864    0.0000 C   0  0
   -7.5136   -3.2864    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -0.0974   -1.3380    0.0000 O   0  0
    1.3805   -1.5945    0.0000 C   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13  8  1  6
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 14 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 33 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 27 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  1
 51 52  1  0
 50 53  1  0
 53 54  2  0
 53 55  1  0
 55  3  1  0
 55 13  1  0
 55 56  1  6
 49 57  1  0
 57 24  1  0
 57 58  1  0
 57 59  1  0
 48 60  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16241

> <plate>
PLATE 003

> <well>
B9

> <supplier_cmpd_name>
Cabazitaxel

> <ctcr_id>
571

> <supplier_cmpd_id>
T2543

> <smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC)C(=O)[C@]13C)C5(C)C)C

> <pd_targets>
{TUBB5,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","M Phase","G2/M Transition","Mitotic Metaphase and Anaphase","Centrosome maturation","Mitotic Anaphase","Loss of proteins required for interphase microtu
bule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{CABAZITAXEL,183133-96-2,183133962,Jevtana,"Taxoid XRP6258",Cabazitaxelum,"TXD 258",Xrp6258,XRP-6258,XRP6258,UNII-51F690397J,UNII51F690397J,"XRP 6258","Jevtana (TN)",CHEBI:63584,51F690397J,kabazitaxel
,"Jevtana Kit","Cabazitaxel (Jevtana)","cabazitaxel acetonate","Cabazitaxel I",761432,"NSC 761432",Cabazitaxel}

> <pdid>
PD004087

> <targets>
{}

> <classes>
{"Microtubule inhibitor"}

> <pubchem_cids>
{9854073}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 O   0  0
   -7.8026   -1.5057    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3929    6.0001    0.0000 C   0  0
  -10.3908    7.5009    0.0000 C   0  0
  -11.6890    8.2540    0.0000 C   0  0
  -11.6891    9.7540    0.0000 C   0  0
  -12.9881   10.5040    0.0000 C   0  0
  -12.9851   12.0048    0.0000 O   0  0
  -11.6850   12.7530    0.0000 C   0  0
  -14.2872    9.7540    0.0000 C   0  0
  -15.5885   10.5017    0.0000 O   0  0
  -16.8865    9.7499    0.0000 C   0  0
  -14.2872    8.2540    0.0000 C   0  0
  -12.9881    7.5040    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987    5.6236    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 18  1  0
 13 28  1  0
 28 29  2  0
 29  8  1  0
  5 30  1  0
 30 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16242

> <plate>
PLATE 003

> <well>
B10

> <supplier_cmpd_name>
SBE 13 hydrochloride

> <ctcr_id>
11415

> <supplier_cmpd_id>
T2271

> <smiles>
Clc1ncc(COc2c(OC)cc(CNCCc3cc(OC)c(OC)cc3)cc2)cc1.Cl

> <pd_targets>
{FTL}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{1052532-15-6,1052532156,"SBE13 hydrochloride","SBE 13 hydrochloride","SBE 13 HCl","SBE13 (Hydrochloride)","SBE-13 HCl","SBE13 HCl",MLS000538104,C24H27ClN2O4.ClH,"SBE-13 HCl;SBE13 HCl","SBE13 HCl;SBE1
3 HCl",CHEMBL1584055,SCHEMBL18797681,AOB6814,DTXSID10474576,EX-A81,EXA81,T2271}

> <pdid>
PD070066

> <targets>
{"Polo-like Kinase",PLK1,PLK2,PLK3,Apoptosis,Autophagy,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11948807}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 28  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -2.5847   -5.9950    0.0000 Cl  0  0
   -3.8915   -3.7495    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  7  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16243

> <plate>
PLATE 003

> <well>
B11

> <supplier_cmpd_name>
Silmitasertib

> <ctcr_id>
4306

> <supplier_cmpd_id>
T2259

> <smiles>
OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,DYRK1A,DYRK1B,TBK1,PIM1,CCNB1,CCNB2,CCNB3,CDK1,DAPK3,CLK2,PIM2,CLK3,HIPK3,FLT3,CCNE1,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Protein kinase regulatory subunit","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase group","TK protein kinase group","Other protein kinase
 CK2 family","CMGC protein kinase DYRK family","Other protein kinase IKK family","CAMK protein kinase PIM family","CMGC protein kinase CDK family","CAMK protein kinase DAPK family","CMGC protein kinas
e CLK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Dual-specificit
y tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Other protein kinases","PIM family","Death-associated kinase (DAPK) family","CLK family","TK: Tyrosine kinase","Dyrk1 subfamily","Casein
 kinase 2 (CK2) family","IKK family","HIPK subfamily","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Immune System",Disease,"Programmed Cell Death","Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Innate Immune System","Diseases of sign
al transduction by growth factor receptors and second messengers",Apoptosis,"Signaling by Receptor Tyrosine Kinases","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Toll-like R
eceptor Cascades","FLT3 signaling in disease","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Insulin receptor","G0 and Early G1","Transcriptional Regulation by TP53","To
ll Like Receptor 4 (TLR4) Cascade","Signaling by FLT3 ITD and TKD mutants","Caspase activation via Dependence Receptors in the absence of ligand","Insulin receptor signalling cascade","Regulation of T
P53 Activity","MyD88-independent TLR4 cascade","STAT5 activation downstream of FLT3 ITD mutants","IRS-mediated signalling","Regulation of TP53 Activity through Phosphorylation","TRIF(TICAM1)-mediated 
TLR4 signaling","PI3K Cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{CSNK2A1,CSNK2A2,DAPK3,HIPK3}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{X494,Silmitasertib,1009820-21-6,1009820216,CX-4945,CX4945,"5-((3-Chlorophenyl)amino)benzo(c)(2,6)naphthyridine-8-carboxylic acid","5((3Chlorophenyl)amino)benzo(c)(2,6)naphthyridine8carboxylic acid","
CX-4945 (Silmitasertib)","CX4945 (Silmitasertib)","CX 4945",UNII-C6RWP0N0L2,UNIIC6RWP0N0L2,"5-(3-chlorophenylamino)benzo(c)(2,6)naphthyridine-8-carboxylic acid","5(3chlorophenylamino)benzo(c)(2,6)naph
thyridine8carboxylic acid",5-((3-chlo,5((3chlo,T2259,S2248,SY-CX-4945,silmitasertib}

> <pdid>
PD003261

> <targets>
{"Casein Kinase",Others,PKC,CK2}

> <classes>
{Others}

> <pubchem_cids>
{24748573}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 17  0  0  0  0            999 V2000
   11.4855   -3.3822    0.0000 H   0  3
    8.9855   -3.3822    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16244

> <plate>
PLATE 003

> <well>
C2

> <supplier_cmpd_name>
Proguanil hydrochloride

> <ctcr_id>
4518

> <supplier_cmpd_id>
T4382

> <smiles>
[H+].[Cl-].CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Proguanil hydrochloride","Chloroguanide hydrochloride",Paludrine,637-32-1,637321,Diguanyl,"Chlorguanide hydrochloride","1-(p-Chlorophenyl)-5-isopropylbiguanide hydrochloride","1(pChlorophenyl)5isopr
opylbiguanide hydrochloride",UNII-R71Y86M0WT,UNIIR71Y86M0WT,Chloroquanil,Bigumal,"Tirian hydrochlori",1504211,Prestw-999,"CHLOROGUANIDE HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{antimalarial}

> <pubchem_cids>
{9570076,66685262,5359484,12498}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
    0.9095  -12.3136    0.0000 C   0  0
    1.8720  -11.1631    0.0000 O   0  0
    1.3574   -9.7532    0.0000 C   0  0
   -0.1195   -9.4910    0.0000 C   0  0
   -0.6308   -8.0808    0.0000 C   0  0
    0.3347   -6.9328    0.0000 C   0  0
    1.8116   -7.1951    0.0000 C   0  0
    2.3230   -8.6053    0.0000 C   0  0
   -0.1741   -5.5209    0.0000 C   0  0
   -1.6506   -5.2561    0.0000 O   0  0
    0.7936   -4.3737    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -1.1506   -2.6313    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.3032   -3.9893    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
 24 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16245

> <plate>
PLATE 003

> <well>
C3

> <supplier_cmpd_name>
YK-4-279

> <ctcr_id>
8348

> <supplier_cmpd_id>
T2275

> <smiles>
COc1ccc(cc1)C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c23

> <pd_targets>
{EWS-FLI1,ERG,ETV1,EWSR1,FLI1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{EWSR1,FLI1}

> <broad_moa>
{"apoptosis inhibitor"}

> <synonyms>
{K427,YK-4-279,YK4279,1037184-44-3,1037184443,"YK 4-279","YK 4279","4,7-dichloro-3-hydroxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)-1H-indol-2-one","4,7dichloro3hydroxy3(2(4methoxyphenyl)2oxoethyl)1Hindol2o
ne","4,7-dichloro-3-hydroxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)indolin-2-one","4,7dichloro3hydroxy3(2(4methoxyphenyl)2oxoethyl)indolin2one",CHEMBL2011500,C17H13Cl2NO4,MLS006010813,SCHEMBL3486735,CHEBI:
9430,T2275,4067}

> <pdid>
PD003602

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44632017}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4469    1.8311    0.0000 N   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 O   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 O   0  0
   -4.8190    4.6599    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  1  0
 20  9  1  0
 20 21  2  0
 12 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16246

> <plate>
PLATE 003

> <well>
C4

> <supplier_cmpd_name>
RI-1

> <ctcr_id>
7927

> <supplier_cmpd_id>
T2276

> <smiles>
Clc1ccc(cc1Cl)N2C(=O)C(=C(N3CCOCC3)C2=O)Cl

> <pd_targets>
{RAD1,REP,BCL2A1,RAD51}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"DNA Repair",Disease,"DNA Double-Strand Break Repair","Infectious disease","Homology Directed Repair","SARS-CoV Infections","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA
)","SARS-CoV-2 Infection","HDR through Homologous Recombination (HRR)","SARS-CoV-2 Genome Replication and Transcription","Homologous DNA Pairing and Strand Exchange","Replication of the SARS-CoV-2 gen
ome","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{RAD51}

> <broad_moa>
{}

> <synonyms>
{I,RI-1,RI1,415713-60-9,415713609,"3-Chloro-1-(3,4-dichlorophenyl)-4-morpholino-1H-pyrrole-2,5-dione","3Chloro1(3,4dichlorophenyl)4morpholino1Hpyrrole2,5dione","3-chloro-1-(3,4-dichlorophenyl)-4-(4-mo
rpholinyl)-1H-pyrrole-2,5-dione","3chloro1(3,4dichlorophenyl)4(4morpholinyl)1Hpyrrole2,5dione","3-chloro-1-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione","3chloro1(3,4dichlorophenyl)4morpholi
n4ylpyrrole2,5dione","RAD51 inhibitor 1",RAD,T2276,S8077}

> <pdid>
PD010459

> <targets>
{RAD51}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{1074953}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.3543    7.4758    0.0000 C   0  0
   -6.8231    7.7802    0.0000 C   0  0
   -7.4401    9.1474    0.0000 C   0  0
   -7.5665    6.4774    0.0000 N   0  0
   -6.5572    5.3678    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7864   -1.5148    0.0000 C   0  0
   -7.7841   -3.0149    0.0000 C   0  0
   -9.0819   -3.7670    0.0000 C   0  0
  -10.3821   -3.0191    0.0000 C   0  0
  -10.3846   -1.5191    0.0000 C   0  0
   -9.0867   -0.7670    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 12  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  2  0
 28  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16247

> <plate>
PLATE 003

> <well>
C5

> <supplier_cmpd_name>
ENMD-2076

> <ctcr_id>
7085

> <supplier_cmpd_id>
T2358

> <smiles>
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(\C=C\c4ccccc4)n2

> <pd_targets>
{RET,CSF1R,AURKB,SRC,FLT3,PTK2,ABL1,KDR,AURKA,PDGFRA,KIT,FGFR1,FGFR3,MAP2K1,TBK1,PLK4,MAP4K4,LRRK2,LIMK1,CHEK1,NTRK1,MINK1,IRAK1,PRKCG,BTK,NTRK3,PRKAA1,RPS6KB1,HIPK2,DYRK1B,ROS1,PAK4,PTK6,NTRK2,FLT1,I
NSR,EPHA2,IKBKE,MAP2K2,MAP4K2,SLK,MAP4K5,STK3,GSK3A,GSK3B,FER,SYK,MST1R,TNK2,PDGFRB,TAOK1,TYK2,DAPK3,BLK,PAK1,JAK2,FRK,LCK,CLK4,CDK7,PDPK1,BRSK1,RPS6KA3,STK17A,MARK3,ITK,ACVR1,JAK3,HIPK4,IRAK4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","STE protein kinase group","TKL protein kinase group","CAMK protein kinase group","AGC protein kinase group","CMG
C protein kinase group","Tyrosine protein kinase Ret family","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Fak 
family","Tyrosine protein kinase Abl family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family","STE protein kinase STE7 family","Other protein kinase IKK family","Other prot
ein kinase PLK family","STE protein kinase STE20 family","TKL protein kinase LRRK family","TKL protein kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Trk family","TKL 
protein kinase IRAK family","AGC protein kinase PKC family","Tyrosine protein kinase Tec family","AGC protein kinase RSK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Sev family",
"Tyrosine protein kinase InsR family","Tyrosine protein kinase Eph family","CMGC protein kinase GSK family","Tyrosine protein kinase Fer family","Tyrosine protein kinase Syk family","Tyrosine protein 
kinase Met family","Tyrosine protein kinase Ack family","Tyrosine protein kinase JakA family","CAMK protein kinase DAPK family","CMGC protein kinase CLK family","CMGC protein kinase CDK family","AGC p
rotein kinase PDK1 subfamily","TKL protein kinase STKR family","STE protein kinase MSN subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase CHK1 subfamily","AGC protein kinase PKC alpha
 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase Dyrk1 subfamily","STE protein kinase PAKB subfamily","STE 
protein kinase KHS subfamily","STE protein kinase SLK subfamily","STE protein kinase MST subfamily","STE protein kinase TAO subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase CDK7 sub
family","CAMK protein kinase BRSK subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MARK subfamily","TKL protein kinase STKR1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kina
ses","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","STE7 family","STE20 family","TKL: Tyrosine kinase-like","CA
MK-like (CAMKL) family","Protein kinase C (PKC) family","RSK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Glycogen synthase kinase (GSK) family","Death-assoc
iated kinase (DAPK) family","CLK family","Cyclin-dependent kinase (CDK) family","PDK1 family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","I
KK family","Polo-like kinase (PLK) family","MSN subfamily","Leucine-rich repeat kinase (LRRK) family","LIM domain kinase (LISK) family","CHK1 subfamily","Interleukin-1 receptor-associated kinase (IRAK
) family","Alpha subfamily","AMPK subfamily","p70 subfamily","HIPK subfamily","Dyrk1 subfamily","PAKB subfamily","KHS subfamily","SLK subfamily","MST subfamily","GSK subfamily","TAO subfamily","PAKA s
ubfamily","CDK7 subfamily","BRSK subfamily","RSK subfamily","MARK subfamily","Receptor serine/threonine kinase (RSTK) family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family
","Src family","Fak family","Abl family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","LIMK subfamily","Type 
VII RTKs: Neurotrophin receptor/Trk family","Tec family","Type XVII RTKs: ROS receptors","Type II RTKs: Insulin receptor family","Type XIII RTKs: Ephrin receptor family","Fer family","Syk family","Typ
e X RTKs: HGF (hepatocyte growth factor) receptor family","Ack family","Janus kinase (JakA) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Cell Cycle","Signal Transduction",Disease,"Immune System","Cellular responses to external stimuli","DNA Repair","Neuronal System","Programme
d Cell Death","Nervous system development","RNA Polymerase II Transcription",Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of signal transduction by growth factor rec
eptors and second messengers","Innate Immune System","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","DNA Double-Strand Break Repair","Transmission across Chemical Synapses
","MTOR signalling","Intracellular signaling by second messengers","Signaling by Hippo","Cytokine Signaling in Immune system",Apoptosis,"Adaptive Immune System","Axon guidance","Generic Transcription 
Pathway","M Phase","Signaling by NTRKs","Signaling by Insulin receptor","Leishmania infection","Signaling by VEGF","Signaling by PDGFR in disease","Signaling by KIT in disease","Signaling by FGFR in d
isease","Toll-like Receptor Cascades","Mitotic G2-G2/M phases","Cellular Senescence","Signaling by PTK6","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","m
TORC1-mediated signalling","Mitotic G1 phase and G1/S transition","PIP3 activates AKT signaling","SARS-CoV Infections","Signaling by SCF-KIT","Signaling by MST1","Interferon Signaling","Caspase activa
tion via extrinsic apoptotic signalling pathway","HIV Infection","Oncogenic MAPK signaling","TCR signaling","Signaling by Interleukins","RET signaling","Transcriptional Regulation by VENTX","Mitotic M
etaphase and Anaphase","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Parasite infection","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Drug resistance of PDGFR muta
nts","Drug resistance of KIT mutants","Signaling by FGFR1 in disease","Signaling by FGFR3 in disease","Toll Like Receptor 4 (TLR4) Cascade","G2/M Transition","Oxidative Stress Induced Senescence","PTK
6 promotes HIF1A stabilization","Semaphorin interactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 5 (TLR5) Cascade","Glutamate binding","activ
ation of AMPA receptors and synaptic plasticity","Signaling by NTRK3 (TRKC)","Signaling by ROBO receptors","G1 Phase","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network",
"EPH-Ephrin signaling","SARS-CoV-1 Infection","Leishmania parasite growth and survival","Interferon alpha/beta signaling","Caspase activation via Dependence Receptors in the absence of ligand","Transc
riptional regulation by RUNX1","PTEN Regulation","Host Interactions of HIV factors","HIV Life Cycle","Signaling by RAS mutants","Generation of second messenger molecules","Interleukin-2 family signali
ng","Toll Like Receptor 2 (TLR2) Cascade","Mitotic Anaphase","Signalling to ERKs","IRS-mediated signalling","Leishmania phagocytosis","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity"
,"Imatinib-resistant PDGFR mutants","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","MyD88-independent TLR4 cascade","Centrosome matur
ation","Sema4D in semaphorin signaling","HDR through Homologous Recombination (HRR)","MyD88 cascade initiated on plasma membrane","Trafficking of AMPA receptors","Activated NTRK3 signals through PI3K"
,"Activation of RAC1","Cyclin D associated events in G1","Activation of TRKA receptors","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EPHA-me
diated growth cone collapse","SARS-CoV-1 Genome Replication and Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of IFNA signaling","RUNX1 regulates tran
scription of genes involved in BCR signaling","EPHB-mediated forward signaling","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and disease pathogenesis","Late Phase 
of HIV Life Cycle","Signaling downstream of RAS mutants","Interleukin-15 signaling","Toll Like Receptor TLR6:TLR2 Cascade","Separation of Sister Chromatids","Signalling to RAS","PI3K Cascade","FCGR3A-
mediated phagocytosis","Regulation of TP53 Activity through Phosphorylation","Signaling by activated point mutants of FGFR1","FGFR3 mutant receptor activation","Prolonged ERK activation events","TRIF(
TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Sema4D induced cell migration and growth-cone collapse","Homologous DNA Pairin
g and Strand Exchange","MAP kinase activation","Trafficking of GluR2-containing AMPA receptors","NGF-independant TRKA activation","Replication of the SARS-CoV-1 genome","FCGR3A-mediated IL10 synthesis
","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Transcription of the HIV genome","Regulation of TP53 Expression and Degradation","MyD88:MAL(TIRAP) c
ascade initiated on plasma membrane","p38MAPK events","Signaling by activated point mutants of FGFR3","Frs2-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Loss of Nlp fro
m mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HI
V Transcription Elongation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Formation 
of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ENMD-2076,ENMD2076,934353-76-1,934353761,"ENMD 2076",ENMD-981693,ENMD981693,UNII-J6U9WP10T7,UNIIJ6U9WP10T7,CHEMBL482968,J6U9WP10T7,"934353-76-1 (free base)","934353761 (free base)",ENND-2076,ENND2076
,1291074-87-7,1291074877,cc-471,cc471,MLS006011042,SCHEMBL596481,GTPL7885,SCHEMBL10122872,SCHEMBL15668060,DTXSID60239430,EX-A235,EXA235,AOB8715,T2358,S1181}

> <pdid>
PD011101

> <targets>
{Flt,VEGFR,"Aurora Kinase"}

> <classes>
{}

> <pubchem_cids>
{16041424}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 27  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9498   -6.4949    0.0000 N   0  0
   -0.5420   -6.3307    0.0000 C   0  0
   -1.4309   -7.5400    0.0000 C   0  0
   -2.9180   -7.5171    0.0000 S   0  0
   -3.3865   -8.9421    0.0000 C   0  0
   -2.1761   -9.8280    0.0000 C   0  0
   -0.9594   -8.9505    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  4 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16248

> <plate>
PLATE 003

> <well>
C6

> <supplier_cmpd_name>
Ro 3306

> <ctcr_id>
7670

> <supplier_cmpd_id>
T2356

> <smiles>
O=C\1N=C(NCc2sccc2)SC1=C\c3ccc4ncccc4c3

> <pd_targets>
{CDK1,PRKCD,CLK2,CLK1,MAPK1,CDK2,DYRK1A,GSK3A,GSK3B,CCNA2,AURKA,CDK5,CDK5R1,CCNT1,CDK9,CCNB1,CCNE1,AURKB,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","AGC protein kinase PKC family","CMGC protein kinas
e CLK family","CMGC protein kinase MAPK family","CMGC protein kinase DYRK family","CMGC protein kinase GSK family","Other protein kinase AUR family","CMGC protein kinase CDC2 subfamily","AGC protein k
inase PKC delta subfamily","CMGC protein kinase ERK1","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK5 subfamil
y"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","Cyclin-dependent kinase (CD
K) family","Protein kinase C (PKC) family","CLK family","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Other protein 
kinases","CDK1 subfamily","Delta subfamily","ERK subfamily","Dyrk1 subfamily","Aurora kinase (Aur) family","CDK5 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System","Gene expression (Transcription)",Mitotic,"Intracellular signaling by second messengers","Innate Immune System","RNA Polymerase II Transcription","R
egulation of mitotic cell cycle","DAG and IP3 signaling","Toll-like Receptor Cascades","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","M Phase","APC/C-mediated degradation of c
ell cycle proteins","CaM pathway","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","G0 and Early G1","Mitotic Metaphase and Anaphase","Activation of APC/C and APC/C:Cdc20 med
iated degradation of mitotic proteins","Calmodulin induced events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Mitotic Anaphase","APC/C:Cdc20 mediated degradation of mi
totic proteins","MAP kinase activation","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","APC:Cdc20 mediated degr
adation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated 
degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDK1}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{T2356,"EMD 217699","Ro 3306",217699}

> <pdid>
PD012836

> <targets>
{CDK}

> <classes>
{}

> <pubchem_cids>
{11631681}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
    2.6531  -10.0886    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6931   -6.3225    0.0000 O   0  0
   -3.6915   -7.4420    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.3032   -3.9893    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2478   -4.6992    0.0000 O   0  0
    3.7156   -5.0084    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16249

> <plate>
PLATE 003

> <well>
C7

> <supplier_cmpd_name>
IC261

> <ctcr_id>
4966

> <supplier_cmpd_id>
T2440

> <smiles>
COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1

> <pd_targets>
{LMNA,PMP22,THPO,CSNK1D,FTL,CYP2C19,NFO,LEF,BLM,HPGD,HIF1A,ALDH1A1,CYP2C9,CSNK1E,CHRM1,CYP3A4,CSNK1A1,MAPT,TP53,GMNN,CYP1A2,MAPK1}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Kinase,"Cytochrome P450",Hydrolase,Protease,Oxidoreductase,"Family A G prote
in-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","CK1 protein kinase 
group","Cytochrome P450 family 2C","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase CK1 family",
"Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase E
RK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","CK1: Casein kinase 1","CYP2 family: drug metabolising subset","Prostaglandin synthases"
,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","ER
K subfamily"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Hemostasis,"Vesicle-mediated transport",Metabolism,Disease,"DNA Repair","Cellular responses to external stimuli","Signal Transduction","Neuronal System","Immune S
ystem",Mitotic,"Nervous system development","Platelet activation","signaling and aggregation","Membrane Trafficking","Biological oxidations","Infectious disease","DNA Double-Strand Break Repair","Meta
bolism of lipids","Cellular responses to stress","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","Cell Cy
cle Checkpoints","Innate Immune System","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Mitotic G2-G2/M phases","trans-Golgi Network
 Vesicle Budding","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular r
esponse to hypoxia","GPCR ligand binding","Signaling by WNT in cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transi
tion","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","G2/M Transition","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","Uptake and function of anth
rax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Signaling by AMER1 mutants","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","G1/S Transiti
on","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Anaphase","Centrosome maturation",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Amine ligand-binding
 receptors","Biosynthesis of maresins","Truncations of AMER1 destabilize the destruction complex","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Activation of the pre-r
eplicative complex","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","CYP2E1 reac
tions","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Stabilization of p53","Aromatic 
amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologo
us DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CSNK1A1,CSNK1D,CSNK1E,CSNK1G2}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{8661152,186611-52-9,186611529,"3-((2,4,6-trimethoxyphenyl)methylidene)-1H-indol-2-one","3((2,4,6trimethoxyphenyl)methylidene)1Hindol2one",IC-261,IC261,SU5607,"(E)-3-(2,4,6-trimethoxybenzylidene)indol
in-2-one","(E)3(2,4,6trimethoxybenzylidene)indolin2one","1,3-Dihydro-3-((2,4,6-trimethoxyphenyl)methylene)-2H-indol-2-one","1,3Dihydro3((2,4,6trimethoxyphenyl)methylene)2Hindol2one",Maybridge3_000754,
Maybridge3000754,Maybridge3-000754,"Maybridge3 000754",CHEMBL576349,GTPL5985,3,T2440,"EMD 400090",400090}

> <pdid>
PD002683

> <targets>
{"Casein Kinase"}

> <classes>
{}

> <pubchem_cids>
{3674}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8074   -5.7196    0.0000 O   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0629   -7.0113    0.0000 O   0  0
    8.5638   -7.0091    0.0000 C   0  0
    9.3184   -8.3055    0.0000 C   0  0
   10.8184   -8.3003    0.0000 C   0  0
   11.5638   -6.9986    0.0000 C   0  0
   10.8093   -5.7022    0.0000 C   0  0
    9.3093   -5.7074    0.0000 C   0  0
   13.0647   -6.9903    0.0000 C   0  0
   13.8214   -8.2854    0.0000 O   0  0
   13.8087   -5.6869    0.0000 N   0  0
   15.3087   -5.6786    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16250

> <plate>
PLATE 003

> <well>
C8

> <supplier_cmpd_name>
PCI-24781

> <ctcr_id>
1209

> <supplier_cmpd_id>
T0431

> <smiles>
CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc3ccc(cc3)C(=O)NO

> <pd_targets>
{HDAC8,HDAC10,HDAC6,HDAC1,HDAC3,HDAC2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Disorders of Devel
opmental Biology","M Phase","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Disorders of Nervous System Development","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Doma
in Mutants in Cancer","Transcriptional regulation by RUNX2","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain
 Mutants","RUNX2 regulates bone development","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","
Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 binding ability to the NCoR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC6}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{CI2478,ABEXINOSTAT,PCI-24781,PCI24781,783355-60-2,783355602,CRA-024781,CRA024781,"PCI 24781",CRA-02478,CRA02478,"CRA 024781","Abexinostat (PCI-24781)","Abexinostat (PCI24781)",UNII-IYO470654U,UNIIIYO
470654U,"PCI-24781 (CRA-024781)","PCI24781 (CRA024781)",IYO470654U,S78454,"CRA 24781","Abexinostat (USAN:INN)","Abexinostat (USAN)",Abe,T0431,S1090,"PCI-24781 (Abexinostat)"}

> <pdid>
PD011147

> <targets>
{"HDAC Inhibitors"}

> <classes>
{}

> <pubchem_cids>
{11749858}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 36 40  0  0  0  0            999 V2000
    2.5891   -7.5025    0.0000 C   0  0
    2.5915   -6.0025    0.0000 C   0  0
    3.8919   -5.2533    0.0000 S   0  0
    5.1900   -6.0050    0.0000 O   0  0
    3.8903   -6.7533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 N   0  0
    1.3070    9.7503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 N   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.8417   -6.7626    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 14 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
 35 36  1  0
 36 12  1  0
 36 27  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16251

> <plate>
PLATE 003

> <well>
C9

> <supplier_cmpd_name>
TAK901

> <ctcr_id>
1061

> <supplier_cmpd_id>
T2709

> <smiles>
CC[S](=O)(=O)c1cccc(c1)c2cc(C(=O)NC3CCN(C)CC3)c(C)c4[nH]c5ncc(C)cc5c24

> <pd_targets>
{AURKA,TPX2,AURKB,INCENP}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
{AURKB}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{TAK-901,TAK901,934541-31-8,934541318,"TAK 901",UNII-DM9UIR23R7,UNIIDM9UIR23R7,DM9UIR23R7,C28H32N4O3S,cc-11,cc11,MLS006010174,SCHEMBL645679,CHEMBL3544932,DTXSID70583097,EX-A874,EXA874,HMS3656F17,TAK-9
01/TAK901/,TAK901/TAK901/,ABP000125,MFCD18782651,NSC762151,NSC803712,s2718,ZINC35310420,AKOS005266666,T2709,S2718}

> <pdid>
PD010873

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{16124208}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
   12.1347   -0.9886    0.0000 H   0  3
    9.6347   -0.9886    0.0000 Cl  0  5
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    5.1522   -1.5883    0.0000 C   0  0
    6.5858   -1.1471    0.0000 C   0  0
    7.1347    0.2489    0.0000 C   0  0
    6.3855    1.5484    0.0000 N   0  0
    4.9024    1.7729    0.0000 C   0  0
    3.8022    0.7533    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  2  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16252

> <plate>
PLATE 003

> <well>
C10

> <supplier_cmpd_name>
Fasudil hydrochloride

> <ctcr_id>
4951

> <supplier_cmpd_id>
T3060

> <smiles>
[H+].[Cl-].O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23

> <pd_targets>
{ROCK2,ROCK1,HTT,PRKCD,CDK8,PRKACA,RPS6KA3,AURKB,PRKX,PRKCG,PRKCE,CYP3A4,CYP2D6,PRKCQ,PRKD2,MAP4K4,LRRK2,DAPK3,PRKG1,PRKACB,PRKACG,PKN2,LEF,MYLK,KCNH2,SGK2,CDK5,PRKD3,CLK4,CDK7,RPS6KB1,KMT2A,MEN1,AKT1
,SMN1,AKT3,PKN1,CHEK2,STK33,CCR2,RPS6KA5,CCL2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel","Epigenetic regulator","Membrane receptor",Kinase,"Cytochrome P450",Protease,"Voltage-gated ion channel",Reader,"Family A G protein-coupled receptor","Prot
ein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Metallo protease","Potassium channels",Bromodomain,"Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","AGC p
rotein kinase group","CMGC protein kinase group","Other protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 2D","CAMK protein kinase group","STE protein kinase group","TKL protei
n kinase group","Metallo protease MAE clan","Voltage-gated potassium channel","Tudor domain","Chemokine receptor","AGC protein kinase DMPK family","AGC protein kinase PKC family","CMGC protein kinase 
CDK family","AGC protein kinase PKA family","AGC protein kinase RSK family","Other protein kinase AUR family","Cytochrome P450 3A4","Cytochrome P450 2D6","CAMK protein kinase PKD family","STE protein 
kinase STE20 family","TKL protein kinase LRRK family","CAMK protein kinase DAPK family","AGC protein kinase PKG family","AGC protein kinase PKN family","Metallo protease M34 family","CAMK protein kina
se MLCK family","AGC protein kinase SGK family","CMGC protein kinase CLK family","AGC protein kinase AKT family","CAMK protein kinase RAD53 family","CAMK protein kinase unique family","CC chemokine re
ceptor","AGC protein kinase ROCK subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase CDK8 subfamily","AGC protein kinase RSK subfamily","AGC protein kinase PKC alpha subfamily","A
GC protein kinase PKC eta subfamily","STE protein kinase MSN subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase p70 subfamily","AGC protein kinase
 MSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","AGC: Containing PKA",PKG,"PKC families","CM
GC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CYP3 family","CYP2 family: drug metabolising subset","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Steri
le 7","Sterile 11","Sterile 20 kinases","Potassium channels","Chemokine receptors","DMPK family","Protein kinase C (PKC) family","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family",
"RSK family","Other protein kinases","Protein kinase D (PKD) family","STE20 family","TKL: Tyrosine kinase-like","Death-associated kinase (DAPK) family","Protein kinase G (PKG) family","Protein kinase 
N (PKN) family","Myosin Light Chain Kinase (MLCK) family","Voltage-gated potassium channels","SGK family","CLK family","Akt (Protein kinase B","PKB) family","CAMK-like (CAMKL) family","CAMK-unique fam
ily","Rho kinase","Delta subfamily","CDK8 subfamily","RSK subfamily","Aurora kinase (Aur) family","Alpha subfamily","Eta subfamily","MSN subfamily","Leucine-rich repeat kinase (LRRK) family","CDK5 sub
family","CDK7 subfamily","p70 subfamily","CHK1 subfamily","MSK subfamily"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Signal Transduction",Disease,"Cell Cycle","Immune System","Neuronal System",Metabolism,"Cellular responses to external stimuli","Programmed 
Cell Death",Hemostasis,"Muscle contraction","Transport of small molecules","Metabolism of RNA","Nervous system development","RNA Polymerase II Transcription","Intracellular signaling by second messeng
ers","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Innate Immune System","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipid
s","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases",Apoptosis,"Platelet homeostasis","Signaling by Rho GTPases","Cardiac conducti
on","Ion channel transport","MTOR signalling","Metabolism of non-coding RNA","Axon guidance","Generic Transcription Pathway","DAG and IP3 signaling","Signaling by NOTCH1 in Cancer","Mitotic G2-G2/M ph
ases","Toll-like Receptor Cascades","M Phase","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Fcgamma receptor (FCGR) dependent phagocytosis","Biosynthesis of
 specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR downstream signalling","Sphingolipid metabolism","Cellular Senescence","Signaling by PTK6","Caspase activat
ion via extrinsic apoptotic signalling pathway","Nitric oxide stimulates guanylate cyclase","RHO GTPase Effectors","Uptake and actions of bacterial toxins","Phase 3 - rapid repolarisation","Stimuli-se
nsing channels","HIV Infection","mTORC1-mediated signalling","snRNP Assembly","GPCR ligand binding","Semaphorin interactions","Transcriptional Regulation by MECP2","CaM pathway","Signaling by NOTCH1 H
D+PEST Domain Mutants in Cancer","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Glutamate binding","activation of A
MPA receptors and synaptic plasticity","Role of phospholipids in phagocytosis","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Sphing
olipid de novo biosynthesis","Oxidative Stress Induced Senescence","PTK6 promotes HIF1A stabilization","Caspase activation via Dependence Receptors in the absence of ligand","cGMP effects","RHO GTPase
s activate PKNs","Uptake and function of anthrax toxins","RHO GTPases activate PAKs","Transcriptional Regulation by TP53","HIV Life Cycle","Class A/1 (Rhodopsin-like receptors)","Sema4D in semaphorin 
signaling","Regulation of MECP2 expression and activity","Calmodulin induced events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Centrosome maturation","MyD88 cascade initiated on plasm
a membrane","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Trafficking of AMPA receptors","Biosynthesis of maresins",Xenobiotics,"Visual phototransduction","R
egulation of TP53 Activity","Late Phase of HIV Life Cycle","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Peptide ligand-binding receptors","Sema4D 
induced cell migration and growth-cone collapse","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Separation of Sister Chromatids","ADOR
A2B mediated anti-inflammatory cytokines production","Trafficking of GluR2-containing AMPA receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","The phototransduction cascade","Regulation
 of TP53 Activity through Phosphorylation","Transcription of the HIV genome","Regulation of TP53 Expression and Degradation","PKA-mediated phosphorylation of CREB","Chemokine receptors bind chemokines
","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransduction cascade","HIV Transcription Elongation","
Regulation of TP53 Degradation","PKA activation","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PKIA,PRKACA,ROCK1,ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{"ASUDIL (HA1077) HC","ASUDIL (HA 1077) HC","1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-,monohydrochloride","1H1,4Diazepine, hexahydro1(5isoquinolinylsulfonyl),monohydrochloride","1H 1","
4 Diazepine","hexahydro 1 (5 isoqui",541,S1573,"Fasudil hydrochloride","Fasudil (HA-1077) HCl"}

> <pdid>
PD001304

> <targets>
{Rho-kinases,ROCK,Autophagy}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{657249,163751}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 35 37  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 S   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 N   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -5.2095    7.4959    0.0000 O   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2210   11.9975    0.0000 C   0  0
   -6.5226   12.7430    0.0000 C   0  0
   -7.8190   11.9885    0.0000 C   0  0
   -7.8138   10.4885    0.0000 C   0  0
   -6.5122    9.7430    0.0000 C   0  0
   -2.6165   10.5016    0.0000 C   0  0
   -2.6170   12.0017    0.0000 C   0  0
   -1.3182   12.7522    0.0000 C   0  0
   -0.0189   12.0027    0.0000 C   0  0
   -0.0183   10.5027    0.0000 C   0  0
   -1.3171    9.7522    0.0000 C   0  0
   -3.9078    5.2487    0.0000 C   0  0
   -5.2071    5.9983    0.0000 Cl  0  0
   -5.2068    4.4985    0.0000 Cl  0  0
   -3.9078    3.7487    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  6 32  2  0
 32 33  1  0
 33 34  2  0
 34  4  1  0
 34 35  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16253

> <plate>
PLATE 003

> <well>
C11

> <supplier_cmpd_name>
CGK 733

> <ctcr_id>
6787

> <supplier_cmpd_id>
T1821

> <smiles>
[O-][N+](=O)c1cc(NC(=S)NC(NC(=O)C(c2ccccc2)c3ccccc3)C(Cl)(Cl)Cl)ccc1F

> <pd_targets>
{ATM,KMT2A,MEN1,RORC,ATR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Kinase,Reader,"Nuclear receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Atypical protein kinase group","Nuclear horm
one receptor subfamily 1 group F","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Atypical,"1F. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family ki
nases","ATR subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","DNA Repair","Cell Cycle Checkpoints","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","G1/S DNA Damage Checkpoints","Generic Transcri
ption Pathway","Homology Directed Repair","p53-Dependent G1/S DNA damage checkpoint","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)"
,"p53-Dependent G1 DNA Damage Response","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Stabilization of p53","Homologous DNA Pairing and Strand Exch
ange","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATM,ATR}

> <broad_moa>
{"ATM kinase inhibitor","ATR kinase inhibitor"}

> <synonyms>
{CGK733,905973-89-9,905973899,"CGK 733",CGK-733,"ATM/ATR Kinase Inhibitor","Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea",CHEMBL1221601,UNII-L3DGZ99QYM,UNIIL3DGZ99QYM,L3DGZ99QYM,EC-000.
1970,EC000.1970,GTPL5929,SCHEMBL1980806,CHEBI:91739,AOB6206,DTXSID30424997,EX-A177,EXA177,T1821,"EMD 118501",2639,118501}

> <pdid>
PD010604

> <targets>
{"Other Apoptosis",ATR/ATM}

> <classes>
{}

> <pubchem_cids>
{6605258}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    1.0161   -3.6157    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    0.0000    2.7767    0.0000 C   0  0
    1.1393    3.7252    0.0000 O   0  0
    0.5656    5.1112    0.0000 C   0  0
   -0.9298    4.9939    0.0000 C   0  0
   -1.2803    3.5354    0.0000 C   0  0
    1.3500    6.3906    0.0000 C   0  0
    2.8171    6.6037    0.0000 S   0  0
    3.0525    8.0851    0.0000 C   0  0
    4.3863    8.7675    0.0000 C   0  0
    4.4634   10.2655    0.0000 O   0  0
    1.7163    8.7668    0.0000 C   0  0
    0.6551    7.7066    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 13  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16254

> <plate>
PLATE 003

> <well>
D2

> <supplier_cmpd_name>
RITA

> <ctcr_id>
5350

> <supplier_cmpd_id>
T1798

> <smiles>
OCc1sc(cc1)c2oc(cc2)c3sc(CO)cc3

> <pd_targets>
{HPGD,ALDH1A1,KMT2A,MEN1,RORC,GLA,MAPT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Oxidoreductase,Reader,"Nuclear receptor",Hydrolase,Protease,Bromodomain,"Nuclear hormone receptor subfamily 1","Cysteine
 protease","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Prostaglandin synthases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Neuronal System","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biosynthesis o
f specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Sphingolipid metabolism","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","Glycosphingolipid metabolism","Activation of NMDA receptors and postsynaptic events","Biosynth
esis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{MDM2}

> <broad_moa>
{"MDM inhibitor"}

> <synonyms>
{RITA,213261-59-7,213261597,"NSC 652287","RITA (NSC 652287)","p53 Activator III, RITA","5,5'-(2,5-Furandiyl)bis-2-thiophenemethanol","5,5'(2,5Furandiyl)bis2thiophenemethanol","SOS BISMETHANOL","(5,5'-
(furan-2,5-diyl)bis(thiophene-5,2-diyl))dimethanol","(5,5'(furan2,5diyl)bis(thiophene5,2diyl))dimethanol",(5-(5-(5-(hydroxymethyl)thiophen-2-yl)furan,(5(5(5(hydroxymethyl)thiophen2yl)furan,T1798,2443,
NSC652287}

> <pdid>
PD003583

> <targets>
{Autophagy,DNA Alkylator/Crosslinker,MDM-2/p53}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{374536}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16255

> <plate>
PLATE 003

> <well>
D3

> <supplier_cmpd_name>
TBB

> <ctcr_id>
1346

> <supplier_cmpd_id>
T2695

> <smiles>
Brc1c(Br)c(Br)c2nn[nH]c2c1Br

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2B,FTL,LMNA,KDM4E,ALOX15,HPGD,CYP3A4,DYRK1A,NQO2,REP,KMT2A,MEN1,THPO,NS3,GMNN,RECQL,NFKB1,ALDH1A1,BLM,CSNK2A3,MAPT,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Kinase,Eraser,Oxidoreductase,"Cytochrome P450",Transferase,Reader,Protease,"Protein Kinase","Lys
ine demethylase","Cytochrome P450 family 3",Bromodomain,"Serine protease","Other protein kinase group","Jumonji domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Serine prote
ase PA clan","Other protein kinase CK2 family","Cytochrome P450 3A4","CMGC protein kinase DYRK family","Serine protease S29 family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Anti-infective targets","Receptor kinases
","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Other protein kinases","Dual-specifici
ty tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins","Casein kinase 2 (CK2) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle",Metabolism,Disease,Hemostasis,"Immune System","DNA Repair","Neuronal System","Membrane Trafficking","RNA Polymerase II Tran
scription",Mitotic,"Metabolism of lipids","Biological oxidations","Infectious disease","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","DNA Double-Strand Break 
Repair","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","M Phase","Biosynthesis of specialized
 proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","SARS-CoV Infections","Platelet Aggregation (Plug Formation)","Signaling by Interleuki
ns","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Golgi Associated Vesicle Biogenesis","Transcriptional Regulatio
n by TP53","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","G0 and Early G1","SARS-CoV-2 Infection","G1/S Transition","Interleukin-1 family signa
ling","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Regulation of TP53 Activity","Mitotic An
aphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","SARS-CoV-2 Genome Replication and Transcription","Activation of the pre-replicative complex","Int
erleukin-1 signaling","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Regulation of TP53 Activity through Phosphorylation","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and
 Strand Exchange","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{17374-26-4,17374264,"4,5,6,7-tetrabromobenzotriazole","4,5,6,7tetrabromobenzotriazole",TBB,"4,5,6,7-Tetrabromo-1H-benzotriazole","4,5,6,7Tetrabromo1Hbenzotriazole",TBBt,"4,5,6,7-tetrabromo-2H-benzotr
iazole","4,5,6,7tetrabromo2Hbenzotriazole","4,5,6,7-Tetrabromo-1H-benzo(d)(1,2,3)triazole","4,5,6,7Tetrabromo1Hbenzo(d)(1,2,3)triazole",TETRABROMO-2-BENZOTRIAZOLE,TETRABROMO2BENZOTRIAZOLE,"4,5,6,7-Tet
rabromo-2-azabenzimidazole","4,5,6,7Tetrabromo2azabenzimidazole",Ca,2275,"EMD 218697",218697}

> <pdid>
PD002647

> <targets>
{"Casein Kinase II Inhibitor I",CK2}

> <classes>
{}

> <pubchem_cids>
{1694}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -1.3101    6.7502    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 N   0  0
    3.9021   -3.7404    0.0000 C   0  0
    5.1977   -2.9829    0.0000 N   0  0
    5.1903   -1.4820    0.0000 C   0  0
    6.4841   -0.7230    0.0000 C   0  0
    6.4738    0.7770    0.0000 C   0  0
    5.1696    1.5180    0.0000 C   0  0
    3.8757    0.7590    0.0000 C   0  0
    3.8861   -0.7410    0.0000 C   0  0
    5.1592    3.0188    0.0000 C   0  0
    5.1488    4.5187    0.0000 N   0  0
    2.6004   -2.9949    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  3  0
 18 28  2  0
 28 14  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16256

> <plate>
PLATE 003

> <well>
D4

> <supplier_cmpd_name>
Rilpivirine

> <ctcr_id>
7355

> <supplier_cmpd_id>
T2330

> <smiles>
Cc1cc(\C=C\C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2

> <pd_targets>
{"REVERSE TRANSCRIPTASE",CYP2C19,CYP2D6,CYP2C9,CYP1A2,KCNH2,GAG-POL,CYP3A4,POL,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Transcription factor","Cytochrome P450","Voltage-gated ion channel",Transferase,Hydrolase,"Nuclear receptor","Cytochrome P450 family 2","Cytochrome P450 f
amily 1","Potassium channels","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Voltage-gated potas
sium channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","Nuclear hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","Potassium channels","CYP3 family","1
I. Vitamin D receptor-like receptors","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction",Disease,"Metabolism of proteins","Biological oxidations","Cardiac conduction","Infectious disease","Metabolism of lipids","Post-translational protein modification","Ph
ase I - Functionalization of compounds","Phase 3 - rapid repolarisation","HIV Infection","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Cytochrome P450 - arranged by substrat
e type","HIV Life Cycle","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins",Xenobiotics,"Early Phase of HIV Life Cycle","Biosynthesis of maresins","SUMOylation of intracell
ular receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Integration of provirus","Biosynthesis of maresin-like SPMs","2-LTR circle formation"}

> <broad_targets>
{NR1I2,SCN10A}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Rilpivirine,500287-72-9,500287729,TMC278,Edurant,"TMC 278",TMC-278,R278474,UNII-FI96A8X663,UNIIFI96A8X663,"Rilpivirine free base","R 278474",CHEBI:68606,FI96A8X663,Rilpivirine-d6,Rilpivirined6,"50028
7-72-9 (free base)","500287729 (free base)","Rilpivirine (USAN:INN)",R-278474,"HSDB 8153",Edurant(TM),T27,cc-93,cc93,S7303}

> <pdid>
PD004299

> <targets>
{"Reverse Transcriptase"}

> <classes>
{}

> <pubchem_cids>
{6451164}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16257

> <plate>
PLATE 003

> <well>
D5

> <supplier_cmpd_name>
(-)-Epigallocatechin Gallate

> <ctcr_id>
1029

> <supplier_cmpd_id>
T2988

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4

> <pd_targets>
{PGD,CREBBP,HSPD1,HSPE1,RAD52,FABG,MET,MAPT,POS-1,DYRK1A,APP,KAT2B,REP,POL,FABI,BCL2,MMP14,POLB,ZWF1,RECQL,GAA,BACE1,TERT,PIN1,KAT5,TTR,GROES,GROL,STAT1,SQLE,MMP2,ELANE,TDP1,PKM,FASN,PTGES,CNR1,PSMB5,
FABZ,MEX-5,KMT2A,MEN1,EP300,TST,ATP2A1,CNR2,KDM4E,TGR,FFP,MAPK14,MMP7,ALD,DPP4,MAPKAPK5,ABCB1,NS3,DNMT1,PGAM1,HSP90AB1,APEX1,CYP3A4,HSD17B10,KCNH2,MAPK1,BLM,GALK1,ALDH1A1,ALOX15,USP2,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Secreted protein","Unclassified protein",Transporter,Oxidored
uctase,Writer,Kinase,Transferase,Hydrolase,"Other ion channel",Protease,Isomerase,Reader,"Family A G protein-coupled receptor","Primary active transporter",Eraser,"Histone acetyltransferase","Protein 
Kinase","Miscellaneous ion channel","Metallo protease","Aspartic protease","Methyl-lysine/arginine binding protein","Serine protease","Small molecule receptor (family A GPCR)","Threonine protease",Bro
modomain,"P-type ATPase","Lysine demethylase","ATP-binding cassette","DNA methyltransferase","p300/CBP family","TK protein kinase group","CMGC protein kinase group","GNAT family","Bcl-2 family","Metal
lo protease MAM clan","Aspartic protease AA clan",Chromodomain,"Serine protease PA clan","Lipid-like ligand receptor (family A GPCR)","Threonine protease PBT clan","Calcium ATPase","Jumonji domain-con
taining","Serine protease SC clan","CAMK protein kinase group","ABCB subfamily","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","Metallo protease M10A subfamily","Aspartic prote
ase A1A subfamily","Serine protease S1A subfamily","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase MAPK family","Serine protease S9B subfamily","CAMK protein kinase MAPK
APK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase MAPKAPK subfamily","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 3","
Potassium channels","Cysteine protease","Cytochrome P450 family 3A","Voltage-gated potassium channel","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family","CMGC protein kin
ase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Bromodomain-containing proteins","Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Anti-infective targets","B-cell ly
mphoma 2 (Bcl-2) protein family","Peptidases and proteinases","3.2.1.- Glycosidases","Peptidyl-prolyl cis/trans isomerases",Transthyretin,"Lanosterol biosynthesis pathway","2.7.1.40 Pyruvate kinases",
"2.3.1.-  Acyltransferases","Eicosanoid turnover","G protein-coupled receptors","P-type ATPases","ATP-binding cassette transporter family","2.1.1.- Methyltransferases","Non-enzymatic BRD containing pr
oteins","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.1.48 Histone acetyltransferases (HATs)","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidase
s","PA: Serine (S) Peptidases","Prostaglandin synthases","Cannabinoid receptors","PB: Threonine (T) Peptidases","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","1.14.11.- Histone demethylases","SC: Seri
ne (S) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","ABCB subfamily","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavir
us (CoV) proteins","M10: Matrix metallopeptidase","A1: Pepsin","S1: Chymotrypsin","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","MAPK-Activated Protein
 Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","p38 subfamily","MAPKAPK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Heat shock proteins","
Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP3 family","Potassium channels",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin-specific 
protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Developmental Biology","Neuronal System","Cell Cycle","Immune System",Disease,"Extracellular matrix organization","Metabolism of proteins","
Signal Transduction",Hemostasis,"Metabolism of carbohydrates","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Nervous system development","Transmission across Chemical Synapses",Mi
totic,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Degradation of the extracellular matrix","Base Excision Repair","D
iseases of metabolism","Amyloid fiber formation","Chromosome Maintenance","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet homeostasis","Signaling by Nu
clear Receptors","Peptide hormone metabolism","Abacavir transport and metabolism","Post-translational protein modification","Pentose phosphate pathway","Generic Transcription Pathway","Homology Direct
ed Repair","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Signaling by NOTCH1 in Cancer","SARS-
CoV Infections","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Activation of Matrix Metalloproteinases","Resolution of Abasic Sites (AP sites)","Diseas
es of carbohydrate metabolism","Telomere Maintenance","GPCR downstream signalling","Signaling by FGFR in disease","Metabolism of steroids","Complement cascade","Nonhomologous End-Joining (NHEJ)","Gluc
ose metabolism","Fatty acid metabolism","Regulation of mitotic cell cycle","Sulfur amino acid metabolism","Platelet calcium homeostasis","ESR-mediated signaling","Incretin synthesis",secretion,"and in
activation","Abacavir transmembrane transport",SUMOylation,"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions",
"Activation of NMDA receptors and postsynaptic events","G0 and Early G1","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-2 Infection",Inflammasom
es,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Extension of Telomeres","G alpha (i) signalling events","Signaling by FGFR1 in disease","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Regulation of Complement cascade",Glycolysis,"Arachidonic acid metabolism","APC/C-mediated degradation of cell cycle pr
oteins","Degradation of cysteine and homocysteine","Reduction of cytosolic Ca++ levels","Extra-nuclear estrogen signaling",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","SUMO E3 liga
ses SUMOylate target proteins",Gluconeogenesis,"TP53 Regulates Transcription of Cell Death Genes","HDR through Single Strand Annealing (SSA)","Sema4D in semaphorin signaling","Post NMDA receptor activ
ation events","MyD88 cascade initiated on plasma membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-2 Genome Replication and Transcription","The NLRP1 inflammasome","PCNA-De
pendent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Telomere Extension By Telomerase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Visual 
phototransduction","FGFR1 mutant receptor activation","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Sulfide oxidation to sulfate","SUMOylation of DNA methylation proteins","TP53 Regulates Transcription of Genes Involved
 in Cytochrome C Release","Sema4D mediated inhibition of cell attachment and migration","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex
","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Acetylation","Homologous DNA Pairing and Strand Exchange","The canonical retinoid cycle in rods (twilight vision)","Signal
ing by cytosolic FGFR1 fusion mutants","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI5P Regulates TP53 Acetyla
tion","Presynaptic phase of homologous DNA pairing and strand exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear
 events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Mitotic G2-G2/M phases","G2/M Transition","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Muscle contraction","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid
 catabolism","Phase 3 - rapid repolarisation","Diseases of glycosylation","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Diseases associated with glycosylation precurso
r biosynthesis","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Defective GALK1 can cause Galactosemia II (GALCT2)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","ERK/MA
PK targets","ERKs are inactivated"}

> <broad_targets>
{ELANE,EP300,FASN,KAT2B,MMP14,MMP2}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"(-)-Epigallocatechin gallate","()Epigallocatechin gallate",EGCG,"Epigallocatechin gallate",989-51-5,989515,"Epigallocatechin 3-gallate","Epigallocatechin 3gallate",Epigallocatechin-3-gallate,Epigall
ocatechin3gallate,"Tea catechin",(-)-Epigallocatechin-3-o-gallate,()Epigallocatechin3ogallate,Epigallocatechin-3-monogallate,Epigallocatechin3monogallate,Teavigo,"(-)-Epigallocatechol galla","()Epigal
locatechol galla",T3807,T2988,S2250,SAM001247031,210239,"(-)-Gallocatechin gallate","(-)-Epigallocatechin Gallate","epigallocatechin-3-monogallate
((-)-Epigallocatechin Gallate)",CPD000449288,EPIGALLOCATECHIN-3-MONOGALLATE}

> <pdid>
PD002148

> <targets>
{"DNA Methyltransferase",HER2,Telomerase,EGFR,"Fatty Acid Synthase",Autophagy,"Endogenous Metabolite",Ferroptosis,HIV,"Mitochondrial Metabolism","Reactive Oxygen Species"}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{65064}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16258

> <plate>
PLATE 003

> <well>
D6

> <supplier_cmpd_name>
Wogonin

> <ctcr_id>
11420

> <supplier_cmpd_id>
T2933

> <smiles>
COc1c(cc(c2c1oc(cc2=O)c1ccccc1)O)O

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PTGS2,CCNT1,CDK9,KDM1A,CCNA2,CDK2,NOS2,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Ligand-gated ion channel",Oxidoreductase,Kinase,Eraser,"GABA-A receptor","Protein Kinase","Lysine demethylase","CMGC protein kinase group","Lysine-specifi
c demethylase","CMGC protein kinase CDK family","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","L-Arginine turnover",Cyclooxygenase,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Nitric oxide synthases","Cyclin-dependent kinase (CDK) family","CDK1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Metabolism of lipids","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Infectious disease"
,"Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Generic Transcription Pathway","Infection with Mycobacterium tuberculosis","Biosynthesis of DPA-derived SPM
s","PTEN Regulation","Transcriptional Regulation by TP53","Response of Mtb to phagocytosis","Biosynthesis of DPAn-3 SPMs","Regulation of PTEN gene transcription","Regulation of TP53 Activity","Suppres
sion of phagosomal maturation","Regulation of TP53 Expression and Degradation","Inhibition of nitric oxide production","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MFCD00017736,Wogonin,632-85-9,632859,"5,7-Dihydroxy-8-methoxyflavone","5,7Dihydroxy8methoxyflavone",Vogonin,"4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-","4H1Benzopyran4one, 5,7dihydroxy
8methoxy2phenyl","Norwogonin 8-methyl ether","Norwogonin 8methyl ether",UNII-POK93PO28W,UNIIPOK93PO28W,"5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one","5,7dihydroxy8methoxy2phenyl4Hchromen4one",5,
7-dihydroxy-8-meth,7dihydroxy8meth,T2933}

> <pdid>
PD011960

> <targets>
{CDK}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{5281703}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
   -1.2989    0.7502    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.3136    1.0035    0.0000 O   0  0
    5.7031    2.3737    0.0000 C   0  0
    6.4526    3.6729    0.0000 O   0  0
    4.2113    2.2164    0.0000 C   0  0
    3.2073    3.3308    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
  6 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16259

> <plate>
PLATE 003

> <well>
D7

> <supplier_cmpd_name>
Costunolide

> <ctcr_id>
6441

> <supplier_cmpd_id>
T2902

> <smiles>
CC1=CCCC(=CC2OC(=O)C(=C)C2CC1)C

> <pd_targets>
{MYB,TERT,TAS2R46,MURA,RORC,KMT2A,MEN1,RECQL}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator",Transferase,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamil
y 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Orphan and other 7TM receptors","1F. Retinoic acid-related orphans","Taste 2 receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)","Chromosome Maintenance","Signaling by GPCR","RNA Polymerase II Transcription","Telomere Maintenance","GPCR downstream signalling"
,"Generic Transcription Pathway","Extension of Telomeres","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Telomere Extension By Telomerase","RUNX3 Regulates Immune Response and 
Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"telomerase inhibitor"}

> <synonyms>
{Costunolide,553-21-9,553219,"(+)-Costunolide; Costus lactone","(+)Costunolide; Costus lactone","6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2-one","6,10dimethyl3methylene3a,4,
5,8,9,11ahexahydrocyclodeca(b)furan2one",CHEMBL3193163,HMS3651I07,"6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2-one","6,10dimethyl3methylidene3a,4,5,8,9,11ahexahydrocyclodec
a(b)furan2one",NCGC00167,T2902,S1319}

> <pdid>
PD011023

> <targets>
{Telomerase,Apoptosis,Endogenous Metabolite}

> <classes>
{DNA Damage,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{556919}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
    6.4220    0.5904    0.0000 C   0  0
    5.8499   -0.7962    0.0000 O   0  0
    4.3623   -0.9951    0.0000 C   0  0
    3.4492    0.1949    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.0000    3.4598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.4465    2.4465    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -3.3548   -4.9282    0.0000 O   0  0
   -2.5710   -6.2071    0.0000 C   0  0
   -1.1125   -5.8569    0.0000 O   0  0
   -0.9951   -4.3623    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    1.3027   -4.4617    0.0000 O   0  0
    0.9809   -5.9268    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011   -2.5768    0.0000 C   0  0
    1.7307   -3.9650    0.0000 O   0  0
    2.6465   -5.1530    0.0000 C   0  0
    3.7883   -2.3810    0.0000 C   0  0
    4.7044   -3.5698    0.0000 O   0  0
    6.1913   -3.3719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 12  1  0
 22 23  1  0
 23  5  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16260

> <plate>
PLATE 003

> <well>
D8

> <supplier_cmpd_name>
Schizandrin B

> <ctcr_id>
3080

> <supplier_cmpd_id>
T2925

> <smiles>
COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3c2c(OC)c1OC

> <pd_targets>
{ATR,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ATR subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATR}

> <broad_moa>
{antioxidant}

> <synonyms>
{"Schisandrin B","Schizandrin B",61281-37-6,61281376,CHEMBL479488,69176-52-9,69176529,Schizandrin-B;Wuweizisu-B;gamma-Schisandrin,SchizandrinB;WuweizisuB;gammaSchisandrin,Schizandrin-B,SchizandrinB,"G
amma-Schisandrin ,(S)","GammaSchisandrin ,(S)",SCHEMBL3380716,DTXSID60976772,HMS3652I13,BCP30085,HY-N0089,HYN0089,BDBM50341711,AKOS01589,T2925,S3600,"Schisandrin B (Sch B)"}

> <pdid>
PD012303

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{108130}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 92 93  0  0  0  0            999 V2000
   31.8797   -7.1036    0.0000 Na  0  3
   29.3797   -7.1036    0.0000 Na  0  3
   26.8797   -7.1036    0.0000 Na  0  3
   24.3797   -7.1036    0.0000 Na  0  3
   21.8797   -7.1036    0.0000 Na  0  3
   19.3797   -7.1036    0.0000 Na  0  3
    9.0796   -4.2149    0.0000 C   0  0
    9.0762   -5.2149    0.0000 C   0  0
    7.7746   -5.9604    0.0000 C   0  0
    7.7694   -7.4604    0.0000 C   0  0
    9.0659   -8.2148    0.0000 C   0  0
   10.3675   -7.4693    0.0000 C   0  0
   10.3727   -5.9692    0.0000 C   0  0
   11.6765   -5.2260    0.0000 N   0  0
   12.9726   -5.9826    0.0000 C   0  0
   12.9649   -7.4826    0.0000 O   0  0
   14.2765   -5.2393    0.0000 C   0  0
   15.5730   -5.9938    0.0000 C   0  0
   16.8745   -5.2482    0.0000 C   0  0
   16.8797   -3.7482    0.0000 C   0  0
   15.5832   -2.9937    0.0000 C   0  0
   15.5853   -1.4929    0.0000 N   0  0
   14.2870   -0.7398    0.0000 C   0  0
   12.9867   -1.4876    0.0000 O   0  0
   14.2891    0.7610    0.0000 N   0  0
   12.9908    1.5140    0.0000 C   0  0
   12.9908    3.0140    0.0000 C   0  0
   11.6917    3.7639    0.0000 C   0  0
   10.3927    3.0139    0.0000 C   0  0
   10.3927    1.5139    0.0000 C   0  0
   11.6918    0.7639    0.0000 C   0  0
    9.0945    0.7607    0.0000 C   0  0
    7.7941    1.5084    0.0000 O   0  0
    9.0967   -0.7401    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    8.6645   -3.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2998   -3.7504    0.0000 S   0  0
    2.5986   -3.0000    0.0000 O   0  5
    1.3007   -5.2504    0.0000 O   0  0
    2.5992   -4.4998    0.0000 O   0  0
   -3.8978   -3.7504    0.0000 S   0  0
   -3.8973   -5.2504    0.0000 O   0  5
   -5.1973   -3.0013    0.0000 O   0  0
   -5.1965   -4.5011    0.0000 O   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  5
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   14.2816   -3.7394    0.0000 C   0  0
    9.0638   -9.7157    0.0000 C   0  0
    7.7635  -10.4635    0.0000 O   0  0
   10.3620  -10.4687    0.0000 N   0  0
   10.3600  -11.9695    0.0000 C   0  0
    9.0583  -12.7152    0.0000 C   0  0
    9.0532  -14.2152    0.0000 C   0  0
   10.3497  -14.9696    0.0000 C   0  0
   11.6513  -14.2240    0.0000 C   0  0
   12.9478  -14.9785    0.0000 C   0  0
   14.2494  -14.2329    0.0000 C   0  0
   14.2545  -12.7329    0.0000 C   0  0
   12.9580  -11.9785    0.0000 C   0  0
   11.6564  -12.7240    0.0000 C   0  0
   12.9631  -10.4777    0.0000 S   0  0
   11.6664   -9.7236    0.0000 O   0  5
   14.2642   -9.7313    0.0000 O   0  0
   12.9675   -8.9777    0.0000 O   0  0
   15.5465  -14.9877    0.0000 S   0  0
   16.8479  -14.2417    0.0000 O   0  5
   15.5424  -16.4877    0.0000 O   0  0
   16.8434  -15.7415    0.0000 O   0  0
   10.3446  -16.4704    0.0000 S   0  0
   11.6413  -17.2244    0.0000 O   0  5
    9.0435  -17.2168    0.0000 O   0  0
   10.3402  -17.9704    0.0000 O   0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 40 41  1  0
 37 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 45  1  0
 54 49  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
 55 58  2  0
 51 59  1  0
 59 60  1  0
 59 61  2  0
 59 62  2  0
 48 63  1  0
 63 64  1  0
 63 65  2  0
 63 66  2  0
 21 67  2  0
 67 17  1  0
 11 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 71  1  0
 80 75  1  0
 79 81  1  0
 81 82  1  0
 81 83  2  0
 81 84  2  0
 77 85  1  0
 85 86  1  0
 85 87  2  0
 85 88  2  0
 74 89  1  0
 89 90  1  0
 89 91  2  0
 89 92  2  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1   6   1  56  -1  60  -1
M  CHG  4  64  -1  82  -1  86  -1  90  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16261

> <plate>
PLATE 003

> <well>
D9

> <supplier_cmpd_name>
Suramin Sodium Salt

> <ctcr_id>
1818

> <supplier_cmpd_id>
T2160

> <smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)C(=O)Nc7ccc(c8cc(cc(c78)[S]([O-]
)(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HY-B0879A,HYB0879A,CS-4445,CS4445,"SURAMIN SODIUM",129-46-4,129464,"suramin hexasodium salt","Suramin hexasodium","Suramin sodium salt",Antrypol,Moranyl,"Fourneau 309",Naganin,Naganine,"Suramine sodi
um","Naphuride sodium","Suramin (sodium salt)","Suramin Hexasodium (USA",T2160,1502032,"Suramin Sodium Salt",SURAMIN}

> <pdid>

> <targets>
{Apoptosis,Parasite,Phosphatase,Reverse Transcriptase,SARS-CoV,Sirtuin,Topoisomerase}

> <classes>
{trypanocidal,antiviral,antiprotozoal,Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5360,8514,101303499}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -6.4842    5.2598    0.0000 C   0  0
   -6.4790    6.7598    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.2156  -10.4976    0.0000 C   0  0
   -6.5133   -9.7453    0.0000 O   0  0
   -5.2187  -11.9984    0.0000 N   0  0
   -6.5188  -12.7465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  3  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16262

> <plate>
PLATE 003

> <well>
D10

> <supplier_cmpd_name>
CUDC-101

> <ctcr_id>
1901

> <supplier_cmpd_id>
T3108

> <smiles>
COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO

> <pd_targets>
{HDAC4,ERBB2,HDAC9,HDAC10,EGFR,HDAC7,ABL1,HDAC1,HDAC3,HDAC8,LCK,HDAC5,LYN,HDAC2,HDAC6,FLT3,RET,FGFR2,KDR,SRC,HDAC11}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,"Histone deacetylase","Protein Kinase","HDAC class IIa","TK protein kinase group","HDAC class IIb","HDAC class I","Tyrosine protein kinase EGFR family","Ty
rosine protein kinase Abl family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase FGFR family","Tyrosine prote
in kinase VEGFR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Catalytic receptors","3.5.1.- Histone deacetylases (HDACs)","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor 
tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type V RT
Ks: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Disease,"Signal Transduction","Cell Cycle","RNA Polymerase II Transcription","Nervous system development","Diseases of signal transduction by
 growth factor receptors and second messengers","Signaling by GPCR","Infectious disease","Disorders of Developmental Biology",Mitotic,"Signaling by Receptor Tyrosine Kinases","Generic Transcription Pa
thway","Axon guidance","Signaling by NOTCH1 in Cancer","GPCR downstream signalling","Leishmania infection","Disorders of Nervous System Development","M Phase","HIV Infection","Signaling by Insulin rec
eptor","Signaling by FGFR in disease","Signaling by VEGF","Signaling by NTRKs","Transcriptional regulation by RUNX2","Semaphorin interactions","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","G
 alpha (q) signalling events","Parasite infection","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Host Interactions of HIV factors","Leishmania parasite growth and survival","Tr
anscriptional Regulation by TP53","Insulin receptor signalling cascade","RET signaling","Signaling by FGFR2 in disease","VEGFA-VEGFR2 Pathway","Signaling by NTRK1 (TRKA)","RUNX2 regulates bone develop
ment","Sema4D in semaphorin signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phagocytosis","Loss of function of MECP2
 in Rett syndrome","Mitotic Anaphase","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity"
,"IRS-mediated signalling","FGFR2 mutant receptor activation","VEGFR2 mediated cell proliferation","Signalling to ERKs","RUNX2 regulates chondrocyte maturation","Sema4D induced cell migration and grow
th-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 binding ability to the NCoR/SMRT complex","Separation of Si
ster Chromatids","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Acetylation","RU
NX2 regulates osteoblast differentiation","PI3K Cascade","Activated point mutants of FGFR2","Signalling to RAS","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{CUDC-101,CUDC101,1012054-59-9,1012054599,"CUDC 101",UNII-1A7Y9MP123,UNII1A7Y9MP123,CHEMBL598797,1A7Y9MP123,7-(4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl)oxy-N-hydroxyheptanamide,7(4(3ethynylanilin
o)7methoxyquinazolin6yl)oxyNhydroxyheptanamide,PubChem19149,"CUDC-101, Free Base","CUDC101, Free Base",SCHEMBL93769,MLS006010163,GTPL8894,AOB6495,DTXSID00143784,E,T3108,S1194}

> <pdid>
PD011097

> <targets>
{HER2,EGFR,HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{24756910}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
  -11.6995    3.7341    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -11.6994   -0.7659    0.0000 O   0  0
  -11.7026    5.2350    0.0000 N   0  3
  -10.4049    5.9873    0.0000 O   0  5
  -13.0027    5.9831    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
M  CHG  2  21   1  22  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16263

> <plate>
PLATE 003

> <well>
D11

> <supplier_cmpd_name>
L67

> <ctcr_id>
11570

> <supplier_cmpd_id>
T3103

> <smiles>
Cc1c(Br)cc(NCC(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)cc1Br

> <pd_targets>
{LIG1,LIG3}

> <pathway_gtopdb>
{Enzyme,Ligase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Chromosome Maintenance","Base Excision Repair","Telomere Maintenance","Resolution of Abasic Sites (AP sites)","Extension of Telomeres","APEX1-Independent Resolution of AP S
ites via the Single Nucleotide Replacement Pathway","Telomere C-strand (Lagging Strand) Synthesis","Processive synthesis on the C-strand of the telomere"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL467192,325970-71-6,325970716,L67,"DNA Ligase Inhibitor",SCHEMBL13401789,SCHEMBL19334306,BCP18284,BDBM50261995,ZINC12372378,T3103}

> <pdid>
PD071470

> <targets>
{"DNA ligases"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135932939}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
   -1.2978  -12.7528    0.0000 O   0  0
    1.3007  -12.7491    0.0000 O   0  0
    1.3038  -14.2500    0.0000 C   0  0
    2.6046  -14.9985    0.0000 C   0  0
    2.6098  -16.4986    0.0000 C   0  0
    3.9114  -17.2441    0.0000 C   0  0
    5.2079  -16.4896    0.0000 C   0  0
    5.2027  -14.9896    0.0000 N   0  0
    3.9011  -14.2441    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 14 27  1  0
 27 28  2  0
 28 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16264

> <plate>
PLATE 003

> <well>
E2

> <supplier_cmpd_name>
Entinostat

> <ctcr_id>
4609

> <supplier_cmpd_id>
T6233

> <smiles>
Nc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2

> <pd_targets>
{CYP3A4,HDAC3,HDAC1,HDAC6,HDAC2,HDAC4,HDAC10,HDAC11,HDAC5,HDAC7,HDAC8,HDAC9,NCOR2,F3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Cytochrome P450",Eraser,"Cytochrome P450 family 3","Histone deacetylase","Cytochrome P450 family 3A","HDAC class I","HDAC class IIb","HDAC class IIa
","HDAC class IV","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","CYP3 family","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","Metabolism of lipids","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases
 of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Biosynthesis of specialized proresolving mediators (SPMs)","Disorders of Nervous Sys
tem Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Signaling by NTRKs","Biosynthesis of DHA-derived SPMs","Pervasive developmental disorders","Transcriptional 
regulation by RUNX2","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Signaling by NTRK1 (TRKA)","Biosynthesis of maresins"
,"Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Regulation of TP53 Activity","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Nuclear Eve
nts (kinase and transcription factor activation)","Biosynthesis of maresin-like SPMs","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulat
es osteoblast differentiation","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","NGF-stimulated transcription"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{S27,Entinostat,209783-80-2,209783802,ms-275,ms275,SNDX-275,SNDX275,"MS 275",MS-27-275,MS27275,"SNDX 275","Entinostat (MS-275)","Entinostat (MS275)",MS275,"MS 27-275","MS 27275","pyridin-3-ylmethyl 4-
((2-aminophenyl)carbamoyl)benzylcarbamate","pyridin3ylmethyl 4((2aminophenyl)carbamoyl)benzylcarbamate","pyridin-3-ylmethyl N-((4-((2-aminophenyl)carbamoyl)phenyl)methyl)carbamat","pyridin3ylmethyl N(
(4((2aminophenyl)carbamoyl)phenyl)methyl)carbamat",T6233,S1053,"Entinostat (MS-275, SNDX-275)",MS-275}

> <pdid>
PD003328

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{4261}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 43 49  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0081  -12.0011    0.0000 N   0  0
    1.3060  -12.7532    0.0000 C   0  0
    1.3036  -14.2532    0.0000 C   0  0
    0.0034  -15.0012    0.0000 C   0  0
   -1.2944  -14.2491    0.0000 C   0  0
   -1.2921  -12.7491    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 18 34  1  0
 34 35  2  0
 35  3  1  0
 35 15  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43  9  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16265

> <plate>
PLATE 003

> <well>
E3

> <supplier_cmpd_name>
Irinotecan

> <ctcr_id>
5530

> <supplier_cmpd_id>
T6228

> <smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)C(O)(CC)C(=O)OC4

> <pd_targets>
{RMLC,NCOA1,NCOA3,HPGD,ALDH1A1,GLA,LMNA,KDM4E,HSD17B10,GAA,ACHE,MMP1,CYP3A4,PAX8,ADRA2C,SLC47A1,SLC22A3,SLC47A2,SLC22A1,CHRM4,SLC22A2,TOP1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Isomerase,Writer,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450","Family A G pr
otein-coupled receptor","Electrochemical transporter","Histone acetyltransferase","Lysine demethylase","Cysteine protease","Metallo protease","Cytochrome P450 family 3","Small molecule receptor (famil
y A GPCR)","SLC superfamily of solute carriers","SRC family","Jumonji domain-containing","Cysteine protease CA clan","Metallo protease MAM clan","Cytochrome P450 family 3A","Monoamine receptor","SLC47
 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Metallo protease M10A subfamily","Cytochrome P450 3A4","A
drenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Acetylcholine turnover","Peptidases and proteinases","Cytochrome P450","G protein-coupled re
ceptors","SLC superfamily of solute carriers","DNA topoisomerases","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",
"CYP3 family",Adrenoceptors,"SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Acetylcholine receptors (muscarinic)","M10: Matrix met
allopeptidase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations",Mitotic,"Metabolism of ami
no acids and derivatives","Diseases of metabolism","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Metabolis
m of steroids","Regulation of lipid metabolism by PPARalpha","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Sphingolipid metabolism","M Phase",
"Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Phospholipid metabolism","Signaling by Interleukins","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds",SUMOylation,"Bile acid and bile salt metabolism","PPARA activates gene expression","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Glycosphingolipid metabolism","
Mitotic Metaphase and Anaphase","Glycogen storage diseases","Glycerophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion
/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen storage disease type II (G
AA)","Synthesis of PC","Biosynthesis of maresins","Amine ligand-binding receptors","Organic cation transport","SUMOylation of DNA replication proteins","Synthesis of bile acids and bile salts via 27-h
ydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LSM-4269,LSM4269,CHEMBL10456,SCHEMBL12313065,CHEBI:93762,STL483712,AKOS037483529,NCGC00167833-01,NCGC0016783301,FT-0602416,FT0602416,Q27165452,T6228,S1198,Irinotecan}

> <pdid>
PD009733

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{3750}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 38 42  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -3.8995    5.2449    0.0000 C   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -1.3127    8.2570    0.0000 O   0  0
   -1.3201    9.7570    0.0000 C   0  0
   -6.5071    8.2390    0.0000 C   0  0
   -7.8049    7.4868    0.0000 O   0  0
   -6.5102    9.7398    0.0000 N   0  0
   -7.8110   10.4884    0.0000 C   0  0
   -7.8163   11.9884    0.0000 C   0  0
   -9.1179   12.7339    0.0000 C   0  0
  -10.4143   11.9795    0.0000 N   0  0
  -11.7159   12.7250    0.0000 C   0  0
  -10.4092   10.4795    0.0000 C   0  0
   -9.1076    9.7340    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
 12 32  2  0
 32 33  1  0
 33 34  2  0
 34 10  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37  3  1  0
 37 38  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16266

> <plate>
PLATE 003

> <well>
E4

> <supplier_cmpd_name>
BI 2536

> <ctcr_id>
1569

> <supplier_cmpd_id>
T6173

> <smiles>
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O

> <pd_targets>
{PHKG2,TAOK1,CAMK2G,PRKD3,SLK,CHEK2,PRKCG,CSNK1G3,ALK,IRAK4,DAPK3,CSNK1D,EGFR,FER,CAMK2D,PRKD2,MINK1,RPS6KA3,MAP4K4,CLK2,PTK2,FES,PTK2B,CAMK2B,NEK4,INSR,CSNK1G1,CLK4,PLK3,CDC42BPA,MELK,NEK2,BRD4,MAPK7
,CLK3,MYO3A,RIOK1,GRK7,PLK1,MET,CAMK1D,STK10,PLK2,CIT,STK16,CSNK1G2,IRAK1,CDK7,CSNK1A1,TTK,DMPK,DAPK1,ABL1,BRDT,RPS6KA4,AAK1,HIPK1,TAOK3,HIPK2,MYLK,NIM1K,TAF1,GAK,CAMKK2,PIP4K2C,MAP3K19,CAMKK1,HIPK4,P
IK3CD,DAPK2,HUNK,CSNK1E,EIF2AK2,RPS6KA1,FLT3,MYO3B,STK33,NEK7,RPS6KA5,RPS6KA6,NEK3,PRKD1,RIOK3,CLK1,RPS6KA2,MAPK10,SYK,HIPK3,DCLK1,MERTK,CDK4,CAMK2A,LTK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,Transferase,"Protein Kinase",Bromodomain,"CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","CK1 protein kinase group","TKL 
protein kinase group","TK protein kinase group","CMGC protein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase PHk family","STE protein kinase STE20 fami
ly","CAMK protein kinase CAMK2 family","CAMK protein kinase PKD family","CAMK protein kinase RAD53 family","AGC protein kinase PKC family","CK1 protein kinase CK1 family","TKL protein kinase STKR fami
ly","TKL protein kinase IRAK family","CAMK protein kinase DAPK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Fer family","AGC protein kinase RSK family","CMGC protein kinase C
LK family","Tyrosine protein kinase Fak family","Other protein kinase NEK family","Tyrosine protein kinase InsR family","Other protein kinase PLK family","AGC protein kinase DMPK family","CAMK protein
 kinase CAMK1 family","CMGC protein kinase MAPK family","Atypical protein kinase RIO family","AGC protein kinase GRK family","Tyrosine protein kinase Met family","Other protein kinase NAK family","CMG
C protein kinase CDK family","Other protein kinase TTK family","Tyrosine protein kinase Abl family","CMGC protein kinase DYRK family","CAMK protein kinase MLCK family","Other protein kinase CAMKK fami
ly","STE protein kinase STE11 family","Other protein kinase PEK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase unique family","Tyrosine protein kinase Syk family","CAMK protein ki
nase DCAMK1 family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Alk family","STE protein kinase TAO subfamily","STE protein kinase SLK subfamily","AGC protein kinase PKC alpha subfam
ily","CK1 protein kinase CK1-g","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MSN subfamily","AGC protein kinase RSK subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase
 MELK subfamily","CMGC protein kinase ERK5","STE protein kinase NinaC subfamily","Atypical protein kinase RIO1 subfamily","AGC protein kinase GRK subfamily","Other protein kinase PLK2","AGC protein ki
nase CRIK subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase MSK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase NIM1 subfamily","Other protein kinase Meta subfam
ily","Other protein kinase PKR","Other protein kinase Nek1","Atypical protein kinase RIO3 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","Bromodomain-containing proteins","CAMK: Calcium/calmodulin-dependent protein kina
ses","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Enzymatic bromodomain-containing proteins",Atypical,"Non-enzymatic BRD containing proteins","Lipid modifying kinases","Phosphorylase kinase (PHK) family","STE20 family","CAMK2 family","Protein k
inase D (PKD) family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Death-associated kinase (DAPK) family
","RSK family","CLK family","Other protein kinases","DMPK family","Bromodomain kinase (BRDK) family","Mitogen-activated protein kinases (MAP kinases)","RIO family","G protein-coupled receptor kinases 
(GRKs)","CAMK1 family","Cyclin-dependent kinase (CDK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Myosin Light Chain Kinase (MLCK) family","TAF1 family","Ty
pe II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","CAMK-unique family","DCAMKL family","TAO subfamily","SLK subfamily","CH
K1 subfamily","Alpha subfamily","Receptor tyrosine kinases (RTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","Non-receptor tyrosine kinases (nRTKs)","MSN subfamily","RSK subfamily","NIM
A (never in mitosis gene a)- related kinase (NEK) family","Polo-like kinase (PLK) family","GEK subfamily","MELK subfamily","ERK subfamily","NinaC subfamily","RIO1 subfamily","Opsin/rhodopsin kinases",
"Other DMPK family kinases","NAK family","CDK7 subfamily","TTK family","MSK subfamily","HIPK subfamily","NIM1 subfamily","Numb-associated kinase (NAK) family","CAMKK family","STE20 subfamily","HUNK su
bfamily","PEK family","RIO3 subfamily","JNK subfamily","CDK4 subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","
Fer family","Fak family","Type II RTKs: Insulin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Abl family","Meta subfamily","Other PEK family kinases","Type III RTKs: 
PDGFR",CSFR,Kit,"FLT3 receptor family","Syk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Programmed Cell Death","Signal Transduction","Cellular responses to external stimuli",Disease,"Development
al Biology","Metabolism of RNA","Muscle contraction","Vesicle-mediated transport",Hemostasis,"Metabolism of carbohydrates",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","RNA P
olymerase II Transcription","Innate Immune System",Apoptosis,"Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cellular responses to stress","Infectious disease","Nervous system developmen
t","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","rRNA processing","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and sec
ond messengers","Cardiac conduction","Membrane Trafficking","Cell surface interactions at the vascular wall","Glycogen metabolism","M Phase","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Sphingolipid metabolism","Generic Transcription Pathway","Toll-like Receptor Cascades","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","GPCR downstream
 signalling","Signaling by SCF-KIT","Cellular Senescence","Leishmania infection","Axon guidance","Signaling by Interleukins","PIP3 activates AKT signaling","Regulation of mitotic cell cycle","SARS-CoV
 Infections","rRNA processing in the nucleus and cytosol","Neutrophil degranulation","RHO GTPase Effectors","HIV Infection","Signaling by WNT in cancer","Ion homeostasis","Clathrin-mediated endocytosi
s","trans-Golgi Network Vesicle Budding","Influenza Infection","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Glycogen breakdown (glycogenolysis)","Mitotic Metaphase and Anaph
ase","Activation of NMDA receptors and postsynaptic events","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53","Glutamate binding","activation of AMPA receptors and synaptic plas
ticity","Toll Like Receptor 2 (TLR2) Cascade","Caspase activation via Dependence Receptors in the absence of ligand","G2/M Transition","G alpha (q) signalling events","Oxidative Stress Induced Senesce
nce","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Semaphorin interactions","Interleukin-2 family signaling","Negative regulation of the PI3K/AKT network","APC/C-mediated degradation of 
cell cycle proteins","Potential therapeutics for SARS","Major pathway of rRNA processing in the nucleolus and cytosol","G alpha (i) signalling events","Leishmania parasite growth and survival","RHO GT
Pases activate CIT","HIV Life Cycle","Signaling by AMER1 mutants","L1CAM interactions","Cargo recognition for clathrin-mediated endocytosis","RHO GTPases activate PAKs","Golgi Associated Vesicle Bioge
nesis",Interleukin-3,"Interleukin-5 and GM-CSF signaling","NS1 Mediated Effects on Host Pathways","Insulin receptor signalling cascade","Mitotic Prophase","G1 Phase","Mitotic Anaphase","Post NMDA rece
ptor activation events","Regulation of TP53 Activity","Trafficking of AMPA receptors","Toll Like Receptor TLR6:TLR2 Cascade","Centrosome maturation","Gastrin-CREB signalling pathway via PKC and MAPK",
"MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","CRMPs in Sema3A signaling","Interleukin-2 signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Activation of APC/C and A
PC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","Sema4D in semaphorin signaling","Anti-inflammatory response favouring Leishmania parasite infection","Late Phase of HIV
 Life Cycle","Truncations of AMER1 destabilize the destruction complex","Recycling pathway of L1","Interleukin receptor SHC signaling","Inhibition of PKR","IRS-mediated signalling","Nuclear Envelope B
reakdown","Cyclin D associated events in G1","Separation of Sister Chromatids","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Expression and Deg
radation","Trafficking of GluR2-containing AMPA receptors","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule organization from the centrosom
e","EGFR Transactivation by Gastrin","MAP kinase activation","FCGR3A-mediated phagocytosis","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins"
,"The phototransduction cascade","Sema4D mediated inhibition of cell attachment and migration","CD163 mediating an anti-inflammatory response","Transcription of the HIV genome","Activation of AMPK dow
nstream of NMDARs","Regulation of TP53 Activity through Acetylation","Activation of RAC1 downstream of NMDARs","PI3K Cascade","Activation of NIMA Kinases NEK9",NEK6,NEK7,"FCGR3A-mediated IL10 synthesi
s","Ras activation upon Ca2+ influx through NMDA receptor","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 med
iated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","activated TAK1 mediates p38 MAPK ac
tivation","HIV Transcription Elongation","HIV Transcription Initiation","PI5P Regulates TP53 Acetylation","RSK activation","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK ta
rgets","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{BRD4,PLK1,PLK2,PLK3}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{"BI 2536",755038-02-9,755038029,BI-2536,BI2536,UNII-4LJG22T9C6,UNII4LJG22T9C6,(R)-BI-2536,(R)BI2536,4LJG22T9C6,CHEMBL513909,C28H39N7O3,"US8598172, 5",R78,PubChem22397,cc-627,cc627,MLS006011060,SCHEMB
L372489,GTPL5666,BDBM25121,AOB1365,DTXSID20226442,SYN1019,BCPP000342,AMY24180,EX-A2350,EXA2350,T6173,S1109}

> <pdid>
PD003209

> <targets>
{PLK,PLK1}

> <classes>
{}

> <pubchem_cids>
{11364421}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 13  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16267

> <plate>
PLATE 003

> <well>
E5

> <supplier_cmpd_name>
Iniparib

> <ctcr_id>
2716

> <supplier_cmpd_id>
T6224

> <smiles>
NC(=O)c1ccc(I)c(c1)[N+]([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{SI20,4-Iodo-3-nitrobenzamide,4Iodo3nitrobenzamide,Iniparib,160003-66-7,160003667,BSI-201,BSI201,"Iniparib (BSI-201)","Iniparib (BSI201)","BSI 201","Benzamide, 4-iodo-3-nitro-","Benzamide, 4iodo3nitro
",SAR240550,IND-71677,IND71677,UNII-2ZWI7KHK8F,UNII2ZWI7KHK8F,NSC-746045,NSC746045,2ZWI7KHK8F,4-iodo-3-nitro-benzamide,4iodo3nitrobenzamide,NIBA,INO2BA,"Iniparib (USAN:INN)",4tki,SAR-2,SAR2,T6224,S108
7}

> <pdid>
PD011149

> <targets>
{PARP,Influenza Virus}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9796068}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 N   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4998    3.7409    0.0000 C   0  0
   -7.7962    2.9864    0.0000 C   0  0
   -7.7910    1.4864    0.0000 C   0  0
   -6.4894    0.7409    0.0000 C   0  0
   -5.1930    1.4954    0.0000 N   0  0
   -9.0881    0.7315    0.0000 N   0  0
  -10.3910    1.4749    0.0000 C   0  0
  -11.6862    0.7183    0.0000 C   0  0
  -11.6787   -0.7816    0.0000 N   0  0
  -10.3758   -1.5251    0.0000 C   0  0
   -9.0806   -0.7685    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 10 24  1  0
 24 25  2  0
 25  7  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 26 32  1  0
 32  4  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16268

> <plate>
PLATE 003

> <well>
E6

> <supplier_cmpd_name>
Palbociclib hydrochloride

> <ctcr_id>
3109

> <supplier_cmpd_id>
T6239

> <smiles>
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O

> <pd_targets>
{DAPK3,CHEK1,CLK4,LRRK2,CCND1,CCND2,CCND3,CDK4,FLT3,CDK6,CDK9,PRKX,NEK2,PRKD3,MAP4K5,CCNT1,CDK2,JAK3,CLK2,MST1R,PRKAA1,MAP4K4,DYRK1A,DYRK1B,TAOK1,CDK5,RPS6KA3,MAPK9,CCNA2,MAP4K2,ROCK2,PAK4,ALK,RET,MET
,MAPK8,CCNB1,CDK1,CCNE1,TTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","TKL protein kinase group","TK protein kinase group","AGC protein kinase group","Other protein kinase group","ST
E protein kinase group","CAMK protein kinase DAPK family","CAMK protein kinase CAMK1 family","CMGC protein kinase CLK family","TKL protein kinase LRRK family","Tyrosine protein kinase PDGFR family","C
MGC protein kinase CDK family","AGC protein kinase PKA family","Other protein kinase NEK family","CAMK protein kinase PKD family","STE protein kinase STE20 family","Tyrosine protein kinase JakA family
","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","AGC protein kinase RSK family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase STKR fam
ily","Tyrosine protein kinase Ret family","Other protein kinase TTK family","CAMK protein kinase CHK1 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase KHS subfamily","CMGC protein k
inase CDC2 subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase MSN subfamily","CMGC protein kinase Dyrk1 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK5 subfami
ly","AGC protein kinase RSK subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Death-associated kinase (DAPK) family","CAMK-like (CAMKL) family","CLK family","TKL: Tyrosine kinase-like
","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family","Other protein kinases","Protein kinase D (PKD) family","STE20 family","Dual-specificity tyrosine-(Y)-pho
sphorylation regulated kinase (DYRK) family","RSK family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","CHK1 subfamily","Leucine-rich repeat kinase (LRRK) family","Receptor tyrosine
 kinases (RTKs)","CDK4 subfamily","CDK9 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","KHS subfamily","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","AMPK subfamil
y","MSN subfamily","Dyrk1 subfamily","TAO subfamily","CDK5 subfamily","RSK subfamily","JNK subfamily","Rho kinase","PAKB subfamily","TTK family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family",
"Janus kinase (JakA) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Programmed Cell Death","DNA Repair","Signal Transduction","Cell Cycle",Disease,Metabolism,"Gene expression (Transcription)","Immune System","Cellular responses to external stimuli","Developmental Bi
ology",Apoptosis,"DNA Double-Strand Break Repair","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Receptor Tyrosine Kinases",Mitotic,"Infectious disease","Metabolism of lipids","RNA Polymer
ase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Innate Immune System","Nervous system development","Caspase activation via extrinsic apoptotic signalling pa
thway","Homology Directed Repair","Signaling by PTK6","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","HIV Infection","Leishmania infection","Regulation of mitotic cell cycle","
Sphingolipid metabolism","Generic Transcription Pathway","Signaling by Interleukins","Signaling by MST1","Cellular Senescence","M Phase","Toll-like Receptor Cascades","Axon guidance","Caspase activati
on via Dependence Receptors in the absence of ligand","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PTK6 promotes HIF1A stabilization","Insulin receptor signalling cas
cade","G1 Phase","HIV Life Cycle","Leishmania parasite growth and survival","APC/C-mediated degradation of cell cycle proteins","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53"
,"Interleukin-2 family signaling","Oxidative Stress Induced Senescence","G0 and Early G1","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by
 ROBO receptors","RET signaling","HDR through Homologous Recombination (HRR)","IRS-mediated signalling","Cyclin D associated events in G1","Late Phase of HIV Life Cycle","Anti-inflammatory response fa
vouring Leishmania parasite infection","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","Interleukin-15 signaling","Mitotic Anaphase","MyD88
 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Activation of RAC1","Homologous DNA Pairing and Strand Exchange","PI3K Cascade","Transcription of the HIV genome","ADORA2B medi
ated anti-inflammatory cytokines production","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation
","Separation of Sister Chromatids","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition of cell attachment and migration","Presynaptic phase of
 homologous DNA pairing and strand exchange","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP5
3 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Tat-mediated elongation of the HIV-1 transcript","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation","Activation of 
the AP-1 family of transcription factors","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Palbociclib,571190-30-2,571190302,PD0332991,Ibrance,PD-0332991,"PD 0332991",UNII-G9ZF61LE7G,UNIIG9ZF61LE7G,"Palbociclib free base",Palbociclib-d8,Palbociclibd8,PD-332991,PD332991,"571190-30-2 (free b
ase)","571190302 (free base)",MFCD11840850,G9ZF61LE7G,Palbociclib(PD0332991),"PD 332991",CHEBI:85993,(d8)-Palbociclib,(d8)Palbociclib,T1785,T6239,758247,S1116,"Palbociclib hydrochloride"}

> <pdid>
PD003263

> <targets>
{CDK}

> <classes>
{}

> <pubchem_cids>
{5330286}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 40 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 N   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1905   -6.0085    0.0000 N   0  0
   -5.1853   -7.5085    0.0000 C   0  0
   -3.8837   -8.2540    0.0000 C   0  0
   -2.5873   -7.4995    0.0000 C   0  0
   -2.5925   -5.9995    0.0000 C   0  0
   -3.8785   -9.7548    0.0000 N   0  0
   -5.1738  -10.5114    0.0000 C   0  0
   -5.1662  -12.0114    0.0000 C   0  0
   -3.8634  -12.7548    0.0000 N   0  0
   -2.5681  -11.9983    0.0000 C   0  0
   -2.5757  -10.4983    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 C   0  0
   10.2982   -5.1075    0.0000 C   0  0
    8.9982   -5.8575    0.0000 C   0  0
    7.6982   -5.1075    0.0000 S   0  0
    6.3990   -5.8571    0.0000 O   0  0
    7.6982   -3.6075    0.0000 O   0  0
    6.3993   -4.3573    0.0000 O   0  0
   11.5975   -5.8571    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  2  0
 36 39  1  0
 34 40  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16269

> <plate>
PLATE 003

> <well>
E7

> <supplier_cmpd_name>
Palbociclib Isethionate

> <ctcr_id>
11164

> <supplier_cmpd_id>
T6240

> <smiles>
Cc1c(c(=O)n(c2nc(ncc12)Nc1ncc(cc1)N1CCNCC1)C1CCCC1)C(=O)C.C(CS(=O)(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Palbociclib Isethionate",827022-33-3,827022333,"PD0332991 Isethionate","PD 0332991 isethionate",UNII-W1NYL2IRDR,UNIIW1NYL2IRDR,"Palbociclib (PD0332991) Isethionate",W1NYL2IRDR,"Palbociclib (isethion
ate)","827022-33-3 (isethionate)","827022333 (isethionate)","Palbociclib Isethion",T6240}

> <pdid>

> <targets>
{CDK4/CyclinD1,CDK4/CyclinD3,CDK6/CyclinD2}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{11478676}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    6.1065    0.7504    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  6 10  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16270

> <plate>
PLATE 003

> <well>
E8

> <supplier_cmpd_name>
Adenine hydrochloride

> <ctcr_id>
11571

> <supplier_cmpd_id>
T6225

> <smiles>
c1nc2c([nH]1)c(ncn2)N.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACACB,ACP1,APRT,MTAP,PECR,SRPK2}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{"Adenine monohydrochloride, >=99.0 (HPLC)","Adenine hydrochloride, cont. up to ca 5 water",A819823,J-519541,J519541,Q-200596,Q200596,Q27256522,"Adenine hydrochloride",2922-28-3,2922283,"6-Aminopurine
 hydrochloride","6Aminopurine hydrochloride","7H-purin-6-amine hydrochloride","7Hpurin6amine hydrochloride",ADENIN,T6225}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{76219}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

101105  0  0  1  0            999 V2000
   11.7163   -8.2298    0.0000 C   0  0
   10.4142   -7.4851    0.0000 C   0  0  1  0  0  0
   10.4085   -5.9851    0.0000 O   0  0
    9.1178   -8.2413    0.0000 C   0  0  2  0  0  0
    7.8165   -7.4936    0.0000 N   0  0
    7.8125   -5.9928    0.0000 C   0  0
    9.1097   -5.2397    0.0000 O   0  0
    6.5112   -5.2450    0.0000 C   0  0  2  0  0  0
    5.2139   -5.9981    0.0000 C   0  0
    6.5071   -3.7442    0.0000 C   0  0  2  0  0  0
    7.8044   -2.9911    0.0000 O   0  0
    5.2058   -2.9965    0.0000 C   0  0  2  0  0  0
    3.9086   -3.7496    0.0000 C   0  0
    5.2018   -1.4957    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4870    0.0000 O   0  0
    6.4950    0.7599    0.0000 C   0  0  1  0  0  0
    5.1937    1.5076    0.0000 N   0  0
    3.8950    0.7553    0.0000 C   0  0
    3.8976   -0.7447    0.0000 O   0  0
    2.5937    1.5031    0.0000 C   0  0
    1.2977    0.7477    0.0000 N   0  0
   -0.0044    1.4924    0.0000 C   0  0
   -0.0106    2.9924    0.0000 N   0  0
    1.2854    3.7477    0.0000 C   0  0
    1.2792    5.2477    0.0000 N   0  0
    2.5875    3.0031    0.0000 C   0  0
    3.8834    3.7584    0.0000 C   0  0
   -1.3026    0.7393    0.0000 C   0  0
   -2.6052    1.4848    0.0000 C   0  0
   -3.9026    0.7302    0.0000 C   0  0
   -5.2044    1.4753    0.0000 O   0  0
   -3.8973   -0.7697    0.0000 N   0  0
   -1.3005   -0.7615    0.0000 N   0  0
   -2.5987   -1.5146    0.0000 C   0  0
   -2.5965   -3.0154    0.0000 C   0  0  2  0  0  0
   -1.2962   -3.7632    0.0000 N   0  0
   -3.8947   -3.7685    0.0000 C   0  0
   -3.8926   -5.2685    0.0000 O   0  0
   -5.1951   -3.0208    0.0000 N   0  0
    7.7929    1.5134    0.0000 C   0  0
    7.7869    3.0142    0.0000 O   0  0
    9.0832    3.7705    0.0000 C   0  0
   10.3843    3.0239    0.0000 O   0  0
   11.6814    3.7772    0.0000 C   0  0
   12.9815    3.0275    0.0000 C   0  0
   12.9832    1.5275    0.0000 O   0  0
   11.6775    5.2772    0.0000 C   0  0
   12.9746    6.0305    0.0000 O   0  0
   10.3766    6.0239    0.0000 C   0  0
   10.3727    7.5239    0.0000 O   0  0
    9.0795    5.2705    0.0000 C   0  0
    7.7763    6.0150    0.0000 O   0  0
    7.7684    7.5158    0.0000 C   0  0
    9.0651    8.2700    0.0000 O   0  0
    9.0603    9.7700    0.0000 C   0  0
   10.3592   10.5219    0.0000 C   0  0
   10.3585   12.0219    0.0000 O   0  0
    7.7589   10.5159    0.0000 C   0  0
    7.7541   12.0159    0.0000 O   0  0
    6.4623    9.7618    0.0000 C   0  0
    5.1586   10.5053    0.0000 O   0  0
    3.8623    9.7490    0.0000 C   0  0
    2.5594   10.4921    0.0000 O   0  0
    3.8697    8.2490    0.0000 N   0  0
    6.4670    8.2618    0.0000 C   0  0
    5.1704    7.5077    0.0000 O   0  0
    9.0953    0.7674    0.0000 C   0  0
   10.4460    1.3899    0.0000 C   0  0
   11.4509    0.2763    0.0000 N   0  0
   10.7023   -1.0235    0.0000 C   0  0
    9.2347   -0.7133    0.0000 N   0  0
    9.1218   -9.7421    0.0000 C   0  0
    7.8246  -10.4952    0.0000 O   0  0
   10.4231  -10.4899    0.0000 N   0  0
   10.4272  -11.9907    0.0000 C   0  0
   11.7285  -12.7384    0.0000 C   0  0
   11.7325  -14.2392    0.0000 C   0  0
   12.9466  -15.0983    0.0000 N   0  0
   12.4840  -16.5252    0.0000 C   0  0
   10.9840  -16.5261    0.0000 C   0  0
   10.5195  -15.0998    0.0000 S   0  0
   13.3669  -17.7387    0.0000 C   0  0
   14.8462  -17.8355    0.0000 N   0  0
   15.1977  -19.2937    0.0000 C   0  0
   13.9194  -20.0786    0.0000 C   0  0
   12.7779  -19.1054    0.0000 S   0  0
   16.5812  -19.8687    0.0000 C   0  0
   17.7720  -18.9566    0.0000 O   0  0
   16.7763  -21.3568    0.0000 N   0  0
   18.1621  -21.9328    0.0000 C   0  0
   18.3572  -23.4209    0.0000 C   0  0
   19.7431  -23.9969    0.0000 C   0  0
   19.9382  -25.4850    0.0000 S   0  3
   21.3233  -26.0607    0.0000 C   0  0
   18.7473  -26.3971    0.0000 C   0  0
   40.9423   -0.3667    0.0000 O   0  0
   40.9423   -1.8667    0.0000 S   0  0
   39.6430   -2.6163    0.0000 O   0  0
   42.2416   -2.6163    0.0000 O   0  0
   40.9423   -3.3667    0.0000 O   0  5
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 21  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  2  0
 38 40  1  0
 17 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 43  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 61 66  1  0
 66 54  1  0
 66 67  1  0
 41 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 68  1  0
  4 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 78  1  0
 80 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 83  1  0
 85 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  1  0
 97 98  1  0
 98 99  2  0
 98100  2  0
 98101  1  0
M  CHG  2  94   1 101  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16271

> <plate>
PLATE 003

> <well>
E9

> <supplier_cmpd_name>
Bleomycin Sulfate

> <ctcr_id>
2562

> <supplier_cmpd_id>
T6116

> <smiles>
C[C@@H](O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NC[C@H](N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCC
[S+](C)C.OS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{Bleo,"Bleomycin sulfate",NSC125066,NSC-125066,CHEMBL1977624,"Blenoxane (TN) (Bristol Meyers)",125066,"NSC 125066"}

> <pdid>
PD003687

> <targets>
{}

> <classes>
{"DNA metabolism inhibitor"}

> <pubchem_cids>
{54608728}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 42 45  0  0  0  0            999 V2000
   -6.4810   -3.6830    0.0000 C   0  0
   -6.4959   -5.1829    0.0000 C   0  0
   -5.2041   -5.9470    0.0000 N   0  0
   -5.2168   -7.4469    0.0000 C   0  0
   -3.9242   -8.2079    0.0000 C   0  0
   -2.6188   -7.4691    0.0000 N   0  0
   -1.3239   -8.2279    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2915   -5.2433    0.0000 N   0  0
   -0.0113   -5.9867    0.0000 C   0  0
   -2.6061   -5.9691    0.0000 C   0  0
   -3.8987   -5.2081    0.0000 C   0  0
    8.9969   -1.1213    0.0000 C   0  0
    8.9969   -2.6213    0.0000 S   0  0
    7.6976   -3.3708    0.0000 O   0  0
   10.2962   -3.3708    0.0000 O   0  0
    8.9969   -4.1213    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 24  1  0
 32 33  2  0
 33 20  1  0
 11 34  1  0
 34 35  2  0
 35  8  1  0
  6 36  1  0
 36 37  1  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16272

> <plate>
PLATE 003

> <well>
E10

> <supplier_cmpd_name>
abemaciclib mesylate

> <ctcr_id>
3149

> <supplier_cmpd_id>
T3111

> <smiles>
CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2)CC1.CS(=O)(=O)O

> <pd_targets>
{CCNA2,CDK2,CCND3,CDK4,CDK6,CDK7,CDK1,GSC2,CCNT1,CDK9,CCNE1,REP,CCND1,KCNH2,CCNB1,CDK5,CDK5R1,CCNH,MNAT1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CMGC protein kinase group","Voltage-gated potassium channel","CMGC protein kinase CDK family
","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Kinases (EC 2.7.x.x)","Anti-infective targets","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Po
tassium channels","Cyclin-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Voltage-gated potassium channels","CDK7 subfamily","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Muscle contraction","Infectious disease",Mitotic,"Cardiac conduction","HIV Infection","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","SARS-CoV Infecti
ons","Phase 3 - rapid repolarisation","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 Phase","SARS-CoV-2 Infection","Late Phase of HIV Life Cycle","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SARS-CoV-2 Genome Replication and Transcription","Transcription of the HIV genome","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","Replication of the SARS-CoV-2 genome","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint"
,"Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{1231930-82-7,1231930827,"Abemaciclib mesylate",LY2835219,"LY2835219 Mesylate","Abemaciclib methanesulfonate",UNII-KKT462Q807,UNIIKKT462Q807,"Abemaciclib (methanesulfonate)",KKT462Q807,"1231930-82-7 (
mesylate)","1231930827 (mesylate)","Abemaciclib (ly2835219)",bemaciclib,"LY-2835219 methanesulfonate","LY2835219 methanesulfonate",T3111,T2381,S7158,"abemaciclib mesylate",Abemaciclib}

> <pdid>
PD038907

> <targets>
{CDK4/6,CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71576678}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 33  0  0  1  0            999 V2000
    7.5987    7.3911    0.0000 Na  0  3
    5.0987    7.3911    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6864    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -7.9792    8.9707    0.0000 O   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9672   11.1982    0.0000 C   0  0  1  0  0  0
   -4.9612   12.3120    0.0000 C   0  0
   -5.4218   13.7403    0.0000 C   0  0
   -4.4158   14.8541    0.0000 C   0  0
   -2.9492   14.5394    0.0000 O   0  5
   -4.8762   16.2817    0.0000 O   0  0
   -7.4340   11.5160    0.0000 C   0  0
   -8.4418   10.4050    0.0000 O   0  5
   -7.8928   12.9442    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 32  8  2  0
 32 33  1  0
 33  4  1  0
M  CHG  4   1   1   2   1  25  -1  28  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16273

> <plate>
PLATE 003

> <well>
E11

> <supplier_cmpd_name>
Pemetrexed Disodium Hydrate

> <ctcr_id>
11170

> <supplier_cmpd_id>
T6226

> <smiles>
[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pemetrexed disodium",150399-23-8,150399238,Alimta,Rolazar,Tifolar,"Pemetrexed sodium hydrate","Pemetrexed sodium salt",CHEBI:63722,"Pemetrexed disodium heptahydrate",UNII-2PKU919BA9,UNII2PKU919BA9,2
PKU919BA9,"LY231514 DISODIUM SALT","LY-231514 DISOD","LY231514 DISOD",T6226,"Pemetrexed Disodium Hydrate"}

> <pdid>

> <targets>
{DHFR,DHFR,GARFT,"Thymidylate synthase"}

> <classes>
{"DNA Damage/DNA Repair",Metabolism}

> <pubchem_cids>
{135413520}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 60 65  0  0  1  0            999 V2000
  -12.9846   -4.0165    0.0000 C   0  0
  -12.4734   -2.6063    0.0000 C   0  0
  -10.9958   -2.3429    0.0000 C   0  0
  -10.0298   -3.4904    0.0000 C   0  0
  -10.4843   -0.9319    0.0000 C   0  0
  -11.4503    0.2156    0.0000 O   0  0
   -9.0068   -0.6685    0.0000 N   0  0
   -8.4953    0.7425    0.0000 C   0  0  2  0  0  0
   -7.0170    1.0015    0.0000 C   0  0  1  0  0  0
   -6.5028    2.4106    0.0000 O   0  0
   -6.0528   -0.1487    0.0000 C   0  0
   -6.5669   -1.5578    0.0000 O   0  0
   -4.5745    0.1103    0.0000 O   0  0
   -3.6100   -1.0400    0.0000 C   0  0  1  0  0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
    0.2100   -0.3100    0.0000 C   0  0  1  0  0  0
    0.7159    1.1034    0.0000 O   0  0
   -0.2543    2.2485    0.0000 C   0  0
   -1.7302    1.9805    0.0000 O   0  0
    0.2514    3.6616    0.0000 C   0  0
   -0.7166    4.8075    0.0000 C   0  0
   -0.2083    6.2187    0.0000 C   0  0
    1.2680    6.4842    0.0000 C   0  0
    2.2361    5.3383    0.0000 C   0  0
    1.7278    3.9271    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    1.4900   -2.4900    0.0000 C   0  0  1  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    1.6143    0.6490    0.0000 O   0  0
    1.8691    2.1280    0.0000 C   0  0
    3.2768    2.6461    0.0000 C   0  0
    0.7169    3.0884    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  2  0  0  0
    0.2416   -1.7421    0.0000 O   0  0
    1.7193   -2.0048    0.0000 C   0  0
    2.2299   -3.4152    0.0000 C   0  0
    2.6858   -0.8577    0.0000 O   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -9.4595    1.8926    0.0000 C   0  0
  -10.9374    1.6359    0.0000 C   0  0
  -11.8987    2.7874    0.0000 C   0  0
  -11.3821    4.1957    0.0000 C   0  0
   -9.9043    4.4524    0.0000 C   0  0
   -8.9429    3.3010    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 18  1  6
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  6
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 28  1  0
 37 34  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 49 50  2  3
 50 14  1  0
 50 51  1  0
 49 52  1  0
 52 16  1  0
 52 53  1  0
 52 54  1  0
  8 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16274

> <plate>
PLATE 003

> <well>
F2

> <supplier_cmpd_name>
Cephalomannine

> <ctcr_id>
7207

> <supplier_cmpd_id>
T2217

> <smiles>
C\C=C(/C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(C)=O)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)c6ccccc6

> <pd_targets>
{FTL,RORC}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F me
mber 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)","Membrane Trafficking","RNA Polymerase II Transcription","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Golgi As
sociated Vesicle Biogenesis","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{Cephalomannine,71610-00-9,71610009,"NSC 318735","Taxol B",UNII-N799XED1KL,UNIIN799XED1KL,N799XED1KL,"Paclitaxel Related Compound A",MFCD01075131,C45H53NO14,SodiumhydrogenferricDTPA,SCHEMBL33711,MLS00
6011264,CHEMBL305522,s2408,ZINC94303206,AKOS008901373,AKOS025401629,CCG-27,CCG27,S2408}

> <pdid>
PD021610

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6436208}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 34 37  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.4266   -6.2302    0.0000 C   0  0
   -1.8253   -7.6044    0.0000 C   0  0
   -0.3325   -7.4571    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    0.6590   -8.5805    0.0000 C   0  0  2  0  0  0
    2.1292   -8.2827    0.0000 C   0  0
    0.1821  -10.0035    0.0000 C   0  0
    1.1752  -11.1287    0.0000 C   0  0
    0.6983  -12.5518    0.0000 C   0  0
    1.6915  -13.6770    0.0000 C   0  0
    1.2148  -15.0992    0.0000 C   0  0
    3.1616  -13.3791    0.0000 C   0  0
    1.6522   -9.7046    0.0000 O   0  0
   -2.2090   -4.8353    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 13 12  1  6
 13  9  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  1  1  0
 17  5  1  0
 17 18  1  1
 14 19  1  1
 12 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 20 28  1  0
  9 29  1  6
  8 30  1  1
  6 31  1  6
  4 32  1  0
  4 33  1  0
  3 34  1  1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16275

> <plate>
PLATE 003

> <well>
F3

> <supplier_cmpd_name>
(20S)-Protopanaxatriol

> <ctcr_id>
11572

> <supplier_cmpd_id>
T2810

> <smiles>
C1C[C@@H](C([C@@H]2[C@H](C[C@]3([C@@]4(CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]12C)O)[C@](C)(CCC=C(C)C)O)C)C)O)(C)C)O

> <pd_targets>
{FDFT1}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARG}

> <broad_moa>
{}

> <synonyms>
{20S)PROTOPANAXATRIO,(20S)-Protopanaxatriol,(20S)Protopanaxatriol,34080-08-5,34080085,Protopanaxatriol,20(S)-protopanaxatriol,20(S)protopanaxatriol,20S-Protopanaxatriol,20SProtopanaxatriol,Protopanaxt
riol,UNII-ZMK19P3WMP,UNIIZMK19P3WMP,ZMK19P3WMP,CHEBI:75951,"dammar-24-ene-3beta,6alpha,12beta,20-tetrol","dammar24ene3beta,6alpha,12beta,20tetrol",C30H52O4,hemomex-s,hemomexs,Protopanaxatriol;,T2810}

> <pdid>
PD011938

> <targets>
{ER,Glucocorticoid Receptor,LXR,Apoptosis,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11468733}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 17 16  0  0  0  0            999 V2000
    6.3933   -1.1297    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16276

> <plate>
PLATE 003

> <well>
F4

> <supplier_cmpd_name>
Procarbazine hydrochloride

> <ctcr_id>
6590

> <supplier_cmpd_id>
T1488

> <smiles>
Cl.CNNCc1ccc(cc1)C(=O)NC(C)C

> <pd_targets>
{ALDH1A1,ALOX15,CYP1A2,CYP2C19,LMNA,MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 1A1","Cy
tochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Ethano
l oxidation","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Mitotic Anaphase","Biosynthes
is of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{RESTW111,"Procarbazine hydrochloride",366-70-1,366701,"PROCARBAZINE HCl",Matulane,Nathulane,Natunalar,"MIH hydrochloride","PCB hydrochloride","Procarbazine (Hydrochloride)","Ibenzmethyzine hydrochlor
ide",Natulan,NSC-77213,NSC77213,UNII-XH0NPH5ZX8,UNIIXH0NPH5ZX8,NCI-C01810,NCIC01810,N-isoprop,Nisoprop,T1488,77213,S1995,SAM001246564,Prestw-1112,"NSC 77213","Procarbazine HCl",CPD000469151}

> <pdid>
PD001685

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{9703,441273,74764326}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 39 42  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 C   0  0
   -3.8609   -9.7306    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16277

> <plate>
PLATE 003

> <well>
F5

> <supplier_cmpd_name>
Daunorubicin hydrochloride

> <ctcr_id>
1690

> <supplier_cmpd_id>
T1511

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(C)=O

> <pd_targets>
{HIF1A,MAPT,RORC,BLM,FTL,ALD,KMT2A,MEN1,HSP90AA1,HSP90AB1,RECQL,USP2,TSHR,MAPK1,NPSR1,FFP,S100A4,BRCA1,POLB,THRB,CYP3A4,LEF,MMP2,NR5A1,ALDH1A1,TP53,CYP1A2,KDM4E,HTT,HSD17B10,APEX1,ABCC1,FPR2,PAX8,ABCB
1,ABCC2,TOP2A,TOP2B}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Other cytosolic protein",Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Reader,Protease,"Family A G protein-coupled re
ceptor",Kinase,Transferase,"Cytochrome P450",Oxidoreductase,Eraser,"Primary active transporter",Isomerase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (fami
ly A GPCR)","Protein Kinase","Cytochrome P450 family 3","Metallo protease","Nuclear hormone receptor subfamily 5","Cytochrome P450 family 1","Lysine demethylase","ATP-binding cassette","Nuclear hormon
e receptor subfamily 1 group F","Cysteine protease CA clan","Glycohormone receptor","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A",
"Cytochrome P450 family 3A","Metallo protease MAE clan","Metallo protease MAM clan","Nuclear hormone receptor subfamily 5 group A","Cytochrome P450 family 1A","Jumonji domain-containing","ABCC subfami
ly","N-formyl methionyl peptide receptor","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C19 family","CMGC protein kinase MAPK family","Neuropeptide recept
or","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","Metallo protease M34 family","Metallo protease M10A subfamily","Nuclear hormone receptor subfamily 5 group A member 1
","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Chromatin modifying enzymes","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cyt
ochrome P450","Heat shock proteins","ATP-binding cassette transporter family","DNA topoisomerases","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cysteine (C) Pe
ptidases","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","1A. Thyroid hormone receptors","CYP3 family","MA: Metallo (M) Peptidases","5A. Fus
hi tarazu F1-like receptors","CYP1 family","1.14.11.- Histone demethylases","ABCC subfamily","Formylpeptide receptors","ABCB subfamily","C19: Ubiquitin-specific protease","Mitogen-activated protein ki
nases (MAP kinases)","M10: Matrix metallopeptidase","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","DNA Repair","Vesicle-mediated transport",Disease,"Immune System","Metabolism of proteins",Metabolism,"Dev
elopmental Biology","Cell Cycle","Signal Transduction","Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Membra
ne Trafficking","Infectious disease","Innate Immune System","Base Excision Repair","Post-translational protein modification","Metabolism of lipids","Nervous system development",Mitotic,"Biological oxi
dations","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Signaling by GPCR","Abacavir transport and metabolism","Disorders of transmembrane transporters","Cellular response to hy
poxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania infection","Toll-l
ike Receptor Cascades","Resolution of Abasic Sites (AP sites)",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Axon guidance","Mitotic
 G2-G2/M phases","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Fatty acid metabolism","GPCR ligand binding","Abacavir transmembrane t
ransport","ABC transporter disorders","Mitotic G1 phase and G1/S transition","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic e
vents","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX1","
Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO
 E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","EPH-Ephrin signaling","G2/M Transition","Ethanol oxidation","p53-Dependent G1/S DNA d
amage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Defective ABCC2 causes DJS"
,"G0 and Early G1","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryo
cyte differentiation and platelet function","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","PCNA-Depend
ent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","Biosynthesis of maresins","EPH-ephrin mediated repulsion of cells","Centrosome maturation","p53-Dependent G1 DNA Damage R
esponse",Xenobiotics,"Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Peptide ligand-binding receptors","Transcription of E2F targets under negative cont
rol by DREAM complex","SUMOylation of DNA replication proteins","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","
ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centros
ome","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Formyl peptide receptors bind formyl peptides and many other ligands","Presynaptic phase of homologous D
NA pairing and strand exchange","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Autodegradation of the E3 ubiquitin liga
se COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"RNA synthesis inhibitor","topoisomerase inhibitor"}

> <synonyms>
{"DAUNORUBICIN HYDROCHLORIDE",Daunoblastin,Ondena,"Antibiotics from Streptomyces coeruleorubidus","DAUNORUBICIN HCL","Rubidomycin hydrochloride","Daunomycin, hydrochloride","Daunomycin, HCl",NSC83142,
Daunorubicin,Hydrochlorid,82151,NSC82151,"NSC 82151
NSC 82151","Daunorubicin hydrochloride"}

> <pdid>
PD003035

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{3085106,58899167,5351602,68601330}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 N   0  0
    0.0093   -6.0025    0.0000 N   0  0
    5.1078   -2.2514    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16278

> <plate>
PLATE 003

> <well>
F6

> <supplier_cmpd_name>
Moroxydine hydrochloride

> <ctcr_id>
11176

> <supplier_cmpd_id>
T0090

> <smiles>
C1COCCN1C(=N)N=C(N)N.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Moroxydine hydrochloride",3160-91-6,3160916,"Moroxydine HCl","ABOB hydrochloride",Flumidin,Virustat,Influcol,Spenitol,Virusmin,"Moroxidine hydrochloride","Moroxydine (hydrochloride)","N-Carbamimidoy
lmorpholine-4-carboximidamide hydroch","NCarbamimidoylmorpholine4carboximidamide hydroch",T0090}

> <pdid>

> <targets>
{"DNA viruses","RNA viruses"}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{76621}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.9725   -5.0026    0.0000 C   0  0
    2.7205   -3.7024    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -5.1966   -3.0054    0.0000 O   0  0
   -3.8941   -5.2531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  5  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 20 24  1  0
 24  3  1  0
 24 15  2  0
 18 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16279

> <plate>
PLATE 003

> <well>
F7

> <supplier_cmpd_name>
Gatifloxacin

> <ctcr_id>
1610

> <supplier_cmpd_id>
T1293

> <smiles>
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O

> <pd_targets>
{HSD17B10,GYRA,GYRB,PARC,ALDH1A1,KDM4E,TDP1,ALOX15,CLK4,PRKD3,HPGD,SKA,CLK2,PARE}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Isomerase,Eraser,Hydrolase,Kinase,Protease,"Lysine demethylase","Protein Kinase","Cysteine protease","Jumonji domain-containing","CMGC protein kinase grou
p","Cysteine protease CA clan","CAMK protein kinase group","CMGC protein kinase CLK family","Cysteine protease C1A family","CAMK protein kinase PKD family"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmod
ulin-dependent protein kinases","Prostaglandin synthases","CLK family","Protein kinase D (PKD) family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Metabolism of amino acids and derivatives","Biological oxidations","DNA Double-Strand Break Repair","Metabolism of lipids","Branched-chain amino acid catabolism","Phase I - F
unctionalization of compounds","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Ethanol oxidation","Biosynthesis of DPA-derived
 SPMs","Sphingolipid de novo biosynthesis","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvin
s"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{STL048947,AKOS005702286,Gatifloxacin,112811-59-3,112811593,Tequin,Zymar,Gatiflo,AM-1155,AM1155,Zymaxid,"AM 1155","CG 5501",BMS-206584,BMS206584,"gatifloxacin anhydrous",GTFX,"Gatifloxacin hydrate",CH
EMBL31,PD-135432,PD135432,CHEBI:5280,Gatilox,Gatiquin,Gatispan,160738-57-8,160738578,Gait,T1293,SAM002589955,1504272,Prestw-1265,CPD000043336,GATIFLOXACIN}

> <pdid>
PD001202

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{4872633,5379}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 13 13  0  0  0  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.4025   -4.6673    0.0000 C   0  0
    3.1255   -2.0835    0.0000 N   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 N   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16280

> <plate>
PLATE 003

> <well>
F8

> <supplier_cmpd_name>
Dacarbazine

> <ctcr_id>
770

> <supplier_cmpd_id>
T1120

> <smiles>
CN(C)N=Nc1[nH]cnc1C(N)=O

> <pd_targets>
{TSHR,ALDH1A1,LMNA,KDM4E,MMP9,POLA2,PGD,AMPC,PAX8,TK1,G6PD,TMK,ADORA1,ADORA2A,TK}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Epigenetic regulator","Unclassified protein","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Protease,Hydrolase,Transferase,"Peptide re
ceptor (family A GPCR)","Lysine demethylase","Metallo protease","Small molecule receptor (family A GPCR)","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAM clan","Nucleotide-li
ke receptor (family A GPCR)","Metallo protease M10A subfamily","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Peptidases and proteinases","Glycoprotein hormone receptors","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidase
s","Adenosine receptors","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Developmental Biology","Gene expression (Transcription)","Signal Transduction","Infectious disease","Biological oxidations",Mitotic,"Nervous system development","Meta
bolism of carbohydrates","RNA Polymerase II Transcription","Signaling by GPCR","Leishmania infection","Phase I - Functionalization of compounds","M Phase","Axon guidance","Mitotic G1 phase and G1/S tr
ansition","Pentose phosphate pathway","Generic Transcription Pathway","GPCR ligand binding","Leishmania parasite growth and survival","Ethanol oxidation","Mitotic Metaphase and Anaphase","EPH-Ephrin s
ignaling","G1/S Transition","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","EPH-eph
rin mediated repulsion of cells","E2F mediated regulation of DNA replication","G1/S-Specific Transcription","TP53 Regulates Metabolic Genes","Nucleotide-like (purinergic) receptors","ADORA2B mediated 
anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Inhibition of replication initiation of damaged DNA by RB1/E2F1","Adenosine P1 receptors","Initiation of Nuclear Envelope (N
E) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dacarbazina,NCGC00091861-01,NCGC0009186101,dacarbazine,4342-03-4,4342034,CHEBI:4305,"1H-imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)-","1Himidazole4carboxamide, 5(3,3dimethyl1triazenyl)","da
carbazine (unspecified geometry)",4-(Dimethyltriazeno)imidazole-5-carboxamide,4(Dimethyltriazeno)imidazole5carboxamide,DSSTox_CID_369,DSSToxCID369,DSSTox-CID-369,"DSSTox CID 369",DSSTox_RID_75545,DSST
oxRID75545,DSSTox-RID-75545,"DSSTox RID 75545",Dacarbazi,45388,Dacarbazine,Prestw-574,"NSC 45388
NSC 45388"}

> <pdid>
PD002396

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{2942}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    7.6990   -1.4991    0.0000 C   0  0
    7.6990   -2.9991    0.0000 S   0  0
    7.6990   -4.4991    0.0000 O   0  0
    6.3997   -3.7487    0.0000 O   0  0
    8.9983   -3.7487    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16281

> <plate>
PLATE 003

> <well>
F9

> <supplier_cmpd_name>
Pefloxacin Mesylate Dihydrate

> <ctcr_id>
4400

> <supplier_cmpd_id>
T0425L

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.C[S](O)(=O)=O

> <pd_targets>
{KDM4E,SKA,ALDH1A1,KMT2A,MEN1,HPGD,PARC,GYRA,TOP2A,TOPA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase
 and G1/S transition","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM comple
x"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"pefloxacin mesilate",CHEBI:50194,Perti,"Pefloxacin mesylate",70458-95-6,70458956,"Pefloxacin methanesulfonate","PEFLOXACINE MESYLATE","Pefloxacin (mesylate)",UNII-5IAD0UV3FH,UNII5IAD0UV3FH,"41 982 R
P","Pefloxacin mesylate (USAN)",5IAD0UV3FH,"Pefloxacinium mesylate",T0425,T0425L,SAM001246571,1505305,"Pefloxacin Mesylate","Pefloxacin Mesylate Dihydrate",CPD000387024}

> <pdid>
PD009999

> <targets>
{}

> <classes>
{antiproliferative,antibacterial}

> <pubchem_cids>
{24883450,119525}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2494    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 12  1  0
 21 22  2  0
 22  8  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16282

> <plate>
PLATE 003

> <well>
F10

> <supplier_cmpd_name>
Fleroxacin

> <ctcr_id>
4795

> <supplier_cmpd_id>
T1294

> <smiles>
CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O

> <pd_targets>
{KDM4E,TOP2A,GYRA,PARC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Isomerase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","DNA topoisomerases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1","Transcription of E2F targets under negative control by DREAM complex"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{fleroxacin,79660-72-3,79660723,Megalone,Fleroxicin,Megalocin,Quinodis,Fleroxacino,Fleroxacinum,Fleroxacine,AM-833,AM833,FLRX,"Fleroxacin (Quinodis)","Ro 23-6240/000","Ro 236240/000",UNII-N804LDH51K,U
NIIN804LDH51K,Ro-236240,Ro236240,CHEBI:31810,N804LDH51K,NCGC00167558-01,NCGC0016755801,"Fleroxacine (French)",Fler,T1294,Prestw-1414,Fleroxacin}

> <pdid>
PD000090

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3357,40466912}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 62 68  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -4.9103    1.2119    0.0000 C   0  0
   -3.6112    1.9619    0.0000 O   0  0
   -6.2098    1.9627    0.0000 C   0  0  2  0  0  0
   -7.5088    1.2126    0.0000 O   0  0
   -6.2103    3.4635    0.0000 C   0  0  1  0  0  0
   -7.5099    4.2143    0.0000 N   0  0
   -7.5104    5.7151    0.0000 C   0  0
   -6.2114    6.4651    0.0000 O   0  0
   -8.8099    6.4659    0.0000 C   0  0
   -8.8126    7.9659    0.0000 C   0  0
  -10.1130    8.7137    0.0000 C   0  0
  -11.4107    7.9614    0.0000 C   0  0
  -11.4081    6.4614    0.0000 C   0  0
  -10.1077    5.7137    0.0000 C   0  0
   -4.9107    4.2139    0.0000 C   0  0
   -4.9085    5.7140    0.0000 C   0  0
   -3.6085    6.4623    0.0000 C   0  0
   -2.3105    5.7105    0.0000 C   0  0
   -2.3125    4.2105    0.0000 C   0  0
   -3.6125    3.4623    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 35 57  1  0
 57 58  2  3
 58  5  1  0
 58 59  1  0
 59 32  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16283

> <plate>
PLATE 003

> <well>
F11

> <supplier_cmpd_name>
Paclitaxel

> <ctcr_id>
4999

> <supplier_cmpd_id>
T0968

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <pd_targets>
{KMT2A,MEN1,LMNA,ITGAV,ITGB3,TUBB2B,RORC,FFP,SLCO1B3,SLCO1B1,MAPT,CYP3A4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PMP22,AMPC,THPO,NPSR1,BLM,ABCB11,TH
RB,HIF1A,MERTK,GROES,GROL,LEF,GMNN,CYP2C9,CCKAR,BOTA,RECQL,TUBB5,NR1I2,CYP1A2,MC5R,ERBB2,OPRD1,TACR2,MTOR,FYN,ABCB1,NOD2,TLR4,BCL2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Membrane receptor","Structural protein",Enzyme,"Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Ion channel",Reader
,Protease,"Nuclear receptor",Transferase,"Electrochemical transporter","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Primary active transporter",Kinase,"Other ion channel",Bromodo
main,"Cysteine protease","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Protein Kinas
e","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Miscellaneous ion channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of
 organic anion transporting polypeptides","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group A","TK protein kinase group"
,"Metallo protease MAE clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Atypical protein kinase group","Bcl-2 family","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase Axl fam
ily","Metallo protease M34 family","Cytochrome P450 2C9","Cholecystokinin receptor","Metallo protease M27 family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1","Melanoc
ortin receptor","Tyrosine protein kinase EGFR family","Opioid receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Atypical protein kinase FRAP s
ubfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","ATP-bind
ing cassette transporter family",Tubulins,"Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family",Integrins,"1F. Retinoic acid-related orphans","SLCO family of organic anion transporting pol
ypeptides","CYP3 family","Neuropeptide S receptor","ABCB subfamily","1A. Thyroid hormone receptors","Receptor kinases","CYP2 family: drug metabolising subset","Cholecystokinin receptors","1I. Vitamin 
D receptor-like receptors","CYP1 family","Melanocortin receptors","Opioid receptors","Tachykinin receptors",Atypical,"Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kin
ase-related kinases (PIKK) family","NOD-like receptor family","Toll-like receptor family","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,Disease,"DNA Repair","Metabolism of proteins","Cellular responses to external stimuli","
Signal Transduction","Immune System",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Nervous system development","Platelet activation","signal
ing and aggregation","Infectious disease","DNA Double-Strand Break Repair","Post-translational protein modification","Cellular responses to stress","Cell surface interactions at the vascular wall","Bi
ological oxidations","Signaling by GPCR","Abacavir transport and metabolism","Innate Immune System","M Phase","Generic Transcription Pathway","Metabolism of steroids","Neurotransmitter receptors and p
ostsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","L
eishmania infection","Homology Directed Repair",SUMOylation,"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Mitotic G1 phase and G1/S transition","Phase I - Functionalization 
of compounds","GPCR ligand binding","Mitotic G2-G2/M phases","Axon guidance","HIV Infection","Abacavir transmembrane transport","Toll-like Receptor Cascades","Nucleotide-binding domain","leucine rich 
repeat containing receptor (NLR) signaling pathways","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Activation of NMDA receptors and posts
ynaptic events","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate ta
rget proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","G1/S Transition","Cytochrome P450 - arranged by substrate type","Clas
s A/1 (Rhodopsin-like receptors)","Neurotoxicity of clostridium toxins","G2/M Transition","Semaphorin interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Toll Like R
eceptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade",Inflammasomes,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Synthesis of bile acids and bile 
salts","SUMOylation of intracellular receptors","Activation of the pre-replicative complex",Xenobiotics,"Peptide ligand-binding receptors","Toxicity of botulinum toxin type A (botA)","Centrosome matur
ation","Sema4D in semaphorin signaling","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","MyD88-independent TL
R4 cascade","The NLRP1 inflammasome","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Loss of proteins required for interphase microtubule org
anization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachykinins","Regu
lation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III","Regulation of TP53 Degradation","activated TAK1 mediates
 p38 MAPK activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TLR4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SBI-0051168.P003,SBI0051168.P003,AB0008536,EU-0101201,EU0101201,P1632,C07394,paclitaxel,33069-62-4,33069624,C47H51NO14,"Paclitaxel - Taxol","Paclitaxel  Taxol",S1150_Selleck,S1150Selleck,S1150-Sellec
k,"S1150 Selleck",Spectrum_001536,Spectrum001536,Spectrum-001536,"Spectrum 001536",Spectrum2_000872,Spectrum2000872,Spectrum2-000872,"Spectrum2 000872",Spectrum3_001057,Spectrum3001057,Spectrum3-00105
7,"Spectrum3 001057",Spectrum4_001197,Spectrum4001197,Spectrum4-001197,"Spectrum4 001197",Spectrum5_001491,Spectrum5001491,Spectrum5-001491,"Spectrum5 001491",Probes2_000350,Probes2000350,Probes2-0003
50,"Probes2 000350",Lopac0_001201,Lopac0001201,Lopac0-001201,"Lopac0 001201",BSPBio_00115,BSPBio00115,BSPBio-00115,"BSPBio 00115",T3S2372,T0968,1503908,7-Epitaxol,Paclitaxel,PACLITAXEL}

> <pdid>
PD000814

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{441276}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 42 48  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0185    7.4950    0.0000 O   0  0
   -1.2780    8.2495    0.0000 C   0  0
   -1.2728    9.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 13 17  1  6
 17 18  2  0
 14 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 21  1  0
 32 33  1  0
 19 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  2  0
 40 41  1  0
 41 42  2  0
 42 12  1  0
 42 34  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16284

> <plate>
PLATE 003

> <well>
G2

> <supplier_cmpd_name>
Etoposide

> <ctcr_id>
4351

> <supplier_cmpd_id>
T0132

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26

> <pd_targets>
{TOP2A,ALOX15,TOP2B,SLCO1B3,NCOA1,LMP1,NCOA3,BLM,LMNA,GAA,RECQL,PMP22,POLB,GMNN,APEX1,NPSR1,NFO,MTOR,KMT2A,MEN1,RORC}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor",Isomerase,Oxidoreductase,"Electrochemical transporter",Writer,Hydro
lase,"Family A G protein-coupled receptor",Kinase,Reader,"Nuclear receptor","SLC superfamily of solute carriers","Histone acetyltransferase","Peptide receptor (family A GPCR)","Protein Kinase",Bromodo
main,"Nuclear hormone receptor subfamily 1","SLC21/SLCO family of organic anion transporting polypeptides","SRC family","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Nuclea
r hormone receptor subfamily 1 group F","Neuropeptide receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"DNA topoisomerases","Eicosanoid turnover","SLC superfamily of solute carriers","Chromatin modifying enzymes","3.2.1.- Glycosidases","G protein-coupled receptors","Kina
ses (EC 2.7.x.x)","Nuclear hormone receptors",Lipoxygenases,"SLCO family of organic anion transporting polypeptides","2.3.1.48 Histone acetyltransferases (HATs)","Neuropeptide S receptor",Atypical,"1F
. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"Metabolism of lipids","Post-translational protein modification
","DNA Double-Strand Break Repair","Diseases of metabolism","Nervous system development","Base Excision Repair","Infectious disease","RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transi
tion","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Homology Directed Repair","M Phase","Diseases of c
arbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Leishmania infection","Generic Transcription Pathway","G0 and Early G1
","Biosynthesis of DPA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","PPARA activates gene expression","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania 
parasite growth and survival","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Transcription of E2F targets under negative control by DREAM complex","Biosynthesis of DPAn-3 
SPMs","SUMOylation of DNA replication proteins","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Glycogen s
torage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","Regulat
ion of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 27-hydroxycholesterol",
"Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"Vepesid J","Epipodophyllotoxin VP-16213","Epipodophyllotoxin VP16213",VP-16,VP16,NSC141540,"Etopophos (Bristol Meyers)","4'-Demethylepipodophyllotoxin ethylidene-.beta.-D-glucoside","4'Demethylepipo
dophyllotoxin ethylidene.beta.Dglucoside",BSPBio_001067,BSPBio001067,BSPBio-001067,"BSPBio 001067",KBioGR_000407,KBioGR000407,KBioGR-000407,"KBioGR 000407",KBioSS_000407,KBioSS000407,KBioSS-000407,"KB
ioSS 000407",CHEMBL16671,SCHEMBL5020107,BCBcMAP01_000114,BCBcMAP01000114,BCBcMAP01-000114,"BCBcMAP01 000114",KBio2_0004,KBio20004,KBio2-0004,"KBio2 0004",141540,"NSC 141540",Etoposide}

> <pdid>
PD001532

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{439525}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16285

> <plate>
PLATE 003

> <well>
G3

> <supplier_cmpd_name>
Fludarabine

> <ctcr_id>
4220

> <supplier_cmpd_id>
T1038

> <smiles>
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{RRM2,HIF1A,ADORA2A,ADORA1,RRM1,LMNA,ADORA3,POLA1,DCK,ADORA2B,MAPK1,TP53,RXFP1,ADA,AMPC,HSF1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Small molecule receptor (family A GPCR)","Nucleotide-like r
eceptor (family A GPCR)","Adenosine receptor",Kinase,Hydrolase,"Protein Kinase","Peptide receptor (family A GPCR)","CMGC protein kinase group","Relaxin-like peptide receptor (family A GPCR)","CMGC pro
tein kinase MAPK family","Relaxin receptor","CMGC protein kinase ERK1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"1.17.4.1 Ribonucleoside-diphosphate reductases","G protein-coupled receptors","Adenosine receptors","Kinases (EC 2.7.x.x)","Adenosine turnover","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","Relaxin family peptide receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Disease,"Signal Transduction",Metabolism,Mitotic,"Cellular responses to stress","Infectious disease","Signaling by GPCR","Metabolism of nucleotid
es","Mitotic G1 phase and G1/S transition","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Interconversion of nucleotide di- and triphosphates","M Phase","Nucleotide salva
ge","G1/S Transition","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and
 Anaphase","Purine salvage","G1/S-Specific Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Mitotic Anaphase","E2F mediated
 regulation of DNA replication","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Nuclear Envelope (NE) Reassembly","Inhibition of replication initiation of damaged D
NA by RB1/E2F1","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Cell Cycle Checkpoints","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Toll Like
 Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","MAP kinase activation","Stabilization of p53
","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated","Cellular response to heat stress","HSF1-dependent 
transactivation","Attenuation phase"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{RESTW148,Fludarabine,21679-14-1,21679141,F-Ara-A,FAraA,"2-Fluoro Ara-A","2Fluoro AraA",9-beta-D-Arabinofuranosyl-2-fluoroadenine,9betaDArabinofuranosyl2fluoroadenine,"Fludarabine (INN)",2-F-ara-A,2Fa
raA,"NSC 118218","CCRIS 3382","Fludarabine (Fludara)",2-Fluoro-9-beta-D-arabinofuranosyladenine,2Fluoro9betaDarabinofuranosyladenine,MFCD00132942,MLS000028687,UNII-,UNII,T1038,SAM002548956,Prestw-1483
,CPD000058874}

> <pdid>
PD002993

> <targets>
{Apoptosis,DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog,STAT}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{657237}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 31 34  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000   -0.7500    0.0000 O   0  0
   12.2658   -3.6098    0.0000 C   0  0
   13.0179   -2.3120    0.0000 C   0  0
   11.5970   -2.3554    0.0000 C   0  0
   10.2973   -1.6051    0.0000 N   0  0
   10.2973   -0.1050    0.0000 C   0  0
   11.5963    0.6450    0.0000 C   0  0
   11.5963    2.1450    0.0000 C   0  0
   10.2972    2.8950    0.0000 C   0  0
    8.9982    2.1449    0.0000 C   0  0
    8.9982    0.6449    0.0000 C   0  0
    7.6992   -0.1051    0.0000 C   0  0
    6.4001    0.6449    0.0000 O   0  0
    7.6992   -1.6051    0.0000 C   0  0
    8.9982   -2.3551    0.0000 C   0  0
    6.4010   -2.3582    0.0000 C   0  0
    6.4031   -3.8582    0.0000 O   0  0
    5.1006   -1.6104    0.0000 O   0  0
   10.2972    4.3950    0.0000 F   0  0
   12.8960    2.8954    0.0000 N   0  0
   14.1882    3.0433    0.0000 C   0  0  2  0  0  0
   15.4596    2.5003    0.0000 C   0  0
   16.2883    3.6016    0.0000 N   0  0
   15.1223    4.1086    0.0000 C   0  0  2  0  0  0
   13.6697    3.9489    0.0000 C   0  0
   14.4953    5.3590    0.0000 C   0  0
   17.7388    3.9840    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19  9  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 13 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 24  1  0
 28 30  1  0
 30 25  1  0
 27 31  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16286

> <plate>
PLATE 003

> <well>
G4

> <supplier_cmpd_name>
Danofloxacin mesylate

> <ctcr_id>
11182

> <supplier_cmpd_id>
T1276

> <smiles>
O=S(=O)(C)O.C1CC1n1c2cc(c(cc2c(=O)c(c1)C(=O)O)F)N1[C@@H]2CN([C@H](C1)C2)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"Danofloxacin mesylate",119478-55-6,119478556,"Danofloxacin (mesylate)",UNII-94F3SX3LEM,UNII94F3SX3LEM,"DANOFLOXACIN MESILATE",94F3SX3LEM,"Danofloxacin mesylate (USAN)","119478-55-6 (mesylate)","1194
78556 (mesylate)","CP-76,136-27","CP76,13627",Advocin,CP-76136-27,CP7613627,"Advocid (TN)","CP 76",136-2,1362,T1276}

> <pdid>
PD014701

> <targets>
{DNA-gyrase}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{71334}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 24  0  0  1  0            999 V2000
    2.9890    5.0368    0.0000 C   0  0  2  0  0  0
    4.4475    4.6864    0.0000 C   0  0
    4.5650    3.1911    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0  1  0  0  0
    2.2051    3.7579    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.9792   -5.0003    0.0000 C   0  0
   -2.7246   -3.6987    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
    2.4187    6.4223    0.0000 C   0  0
    3.3337    7.6109    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 12 19  1  0
  1 20  1  6
 20 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16287

> <plate>
PLATE 003

> <well>
G5

> <supplier_cmpd_name>
Abacavir

> <ctcr_id>
11184

> <supplier_cmpd_id>
T1267

> <smiles>
[C@H]1(C=C[C@@H](C1)n1cnc2c1nc(nc2NC1CC1)N)CO

> <pd_targets>
{POL,"REVERSE TRANSCRIPTASE",ALB}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{abacavir,136470-78-5,136470785,Ziagen,UNII-WR2TIP26VS,UNIIWR2TIP26VS,1592U89,CHEBI:421707,WR2TIP26VS,"136470-78-5 (free base)","136470785 (free base)",MFCD00903850,ABC,"Abacavir (INN)",(+/-)-Abacavir
,(+/)Abacavir,"Abacavir (INN:BAN)",NSC742406,"Ziagen (TM)(*Succinate salt*)",NCGC00164560-01,NCGC0016456001,136777-48-5,136777485,Epi,T1267,Abacavir}

> <pdid>
PD009146

> <targets>
{"HIV-1 reverse-transcriptase"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{441300}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 34 35  0  0  1  0            999 V2000
   18.0927   -3.3779    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3927   -6.0004    0.0000 C   0  0  1  0  0  0
   11.6914   -5.2481    0.0000 C   0  0
   12.9927   -5.9959    0.0000 C   0  0
   14.2914   -5.2437    0.0000 C   0  0
   14.2888   -3.7437    0.0000 O   0  0
   15.5920   -5.9910    0.0000 O   0  0
   10.3984   -7.5012    0.0000 C   0  0
    9.1020   -8.2557    0.0000 O   0  0
   11.6998   -8.2471    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  2  0
 16  5  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16288

> <plate>
PLATE 003

> <well>
G6

> <supplier_cmpd_name>
Methotrexate

> <ctcr_id>
2727

> <supplier_cmpd_id>
T1485

> <smiles>
O.CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <pd_targets>
{SKA,DFRA17,CASP1,DFRA,DHFR,FOLA,THYA,APE1,PTR1,KDM4E,CASP7,MAPT,HMGB1,KMT2A,MEN1,HSD17B10,TDP1,ALDH1A1,TP53,TYMS,LMNA,FFP,APEX1,SLC19A1,BLM,GLA,ALOX15,POLB,HPGD,LMP1,NCOA3,FOLR2,FPGS,SLC46A1,ABCC3,FO
LR1,ATIC,GART}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Membrane receptor",Kinase,Oxidoreductase,Protease,Transferas
e,Eraser,Reader,Hydrolase,"Electrochemical transporter",Writer,Ligase,"Primary active transporter","Cysteine protease","Metallo protease","Lysine demethylase",Bromodomain,"SLC superfamily of solute ca
rriers","Histone acetyltransferase","ATP-binding cassette","Cysteine protease CD clan","Metallo protease MH clan","Jumonji domain-containing","SLC19 family of vitamin transporters","SRC family","SLC46
 family of folate transporters","ABCC subfamily","Cysteine protease C14 family","Metallo protease M18 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","2.1.1.- Methyltransferases","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-
binding cassette transporter family","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","SLC19 family of vitamin transporters",Lipoxygenases,"Prostaglandin synthases","2.3.1.48 Histone ace
tyltransferases (HATs)","SLC46 family of folate transporters","ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Neuronal System","Immune System",Metabolism,"DNA Repair","Metabolism of proteins","RNA Polymerase II Transcription",Mitotic,Apo
ptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Biological oxidations","Cell Cycle Checkpoints","Bas
e Excision Repair","Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Metabolism of nucleotides","Generic Transcription Pathway","Mitotic G1 phase
 and G1/S transition","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","Nonhomol
ogous End-Joining (NHEJ)","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","M Phase","Resolution of Abasic Sites (AP sites)","Metabolism of water-soluble vitamins and cofactors
","Homology Directed Repair","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of lipid metabolism by PPARalpha","Metabolism of steroids","Asparagine N-
linked glycosylation","Nucleobase biosynthesis","Transcriptional Regulation by TP53","G1/S Transition","Apoptotic factor-mediated response","Activation of NMDA receptors and postsynaptic events","Toll
 Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement p
athway","Metabolism of folate and pterines","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Biosynthesi
s of DHA-derived SPMs","PPARA activates gene expression","Bile acid and bile salt metabolism","Transport to the Golgi and subsequent modification","Purine ribonucleoside monophosphate biosynthesis","T
P53 Regulates Transcription of Cell Death Genes","G1/S-Specific Transcription","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma memb
rane","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Biosynthesi
s of D-series resolvins","Recycling of bile acids and salts","ER to Golgi Anterograde Transport","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apopt
osome-mediated cleavage","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Ho
mologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived protectins and resolvins","Cargo concentration in the ER","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuc
lear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{"Methotrexate hydrate","Methotrexate monohydrate",133073-73-1,133073731,"Methotrexate hydrate(1:x)","Methotrexate xhydrate",6745-93-3,6745933,UNII-84DMZ3IHO0,UNII84DMZ3IHO0,84DMZ3IHO0,MLS001401431,MF
CD00150847,"L-Amethopterin hydrate","LAmethopterin hydrate",SMR000449324,Abitrexate(Methotrexate)/,M,T1485,SAM001246985,Methotrexate,CPD000449324}

> <pdid>
PD002823

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{165528}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 36 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 N   0  0
   -0.5570    7.5366    0.0000 N   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -2.9352    8.7505    0.0000 S   0  0
   -2.3228   10.1207    0.0000 C   0  0
   -3.0772   11.4024    0.0000 C   0  0
   -2.0696   12.5137    0.0000 C   0  0
   -0.7014   11.8988    0.0000 C   0  0
   -0.8634   10.4076    0.0000 C   0  0
   -2.5205    6.1100    0.0000 N   0  0
   -3.9451    5.6378    0.0000 C   0  0
   -4.3615    4.2022    0.0000 C   0  0
   -5.8183    3.8447    0.0000 C   0  0
   -6.8563    4.9276    0.0000 C   0  0
   -6.4374    6.3680    0.0000 N   0  0
   -4.9807    6.7254    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0072   -7.5017    0.0000 S   0  0
   -1.2902   -8.2546    0.0000 O   0  0
    1.3076   -8.2492    0.0000 O   0  0
    0.0103   -9.0017    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  1  0
 17  7  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16289

> <plate>
PLATE 003

> <well>
G7

> <supplier_cmpd_name>
NMS 873

> <ctcr_id>
7938

> <supplier_cmpd_id>
T1853

> <smiles>
Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)S(=O)(=O)C

> <pd_targets>
{VCP}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","Endoplasmic reticular retrotranslocon family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
{VCP}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{MS87,NMS-873,NMS873,1418013-75-8,1418013758,"NMS 873",CHEMBL2311578,"NM S873",C27H28N4O3S2,C27H28N4O4S2,SCHEMBL21981200,AOB4921,EX-A353,EXA353,SYN5208,HMS3653I08,HMS3744C07,BCP08666,2591AH,BDBM504249
17,MFCD28009371,NSC794522,s7285,ZINC95598073,AKOS026750235,CCG-269859,CCG269859,C,T1853,S7285}

> <pdid>
PD010365

> <targets>
{p97}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{71521142}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 S   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -6.4964    0.7590    0.0000 O   0  0
   -7.7996   -1.4883    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 15 22  2  0
 22  8  1  0
 22 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16290

> <plate>
PLATE 003

> <well>
G8

> <supplier_cmpd_name>
TTP 22

> <ctcr_id>
7651

> <supplier_cmpd_id>
T1828

> <smiles>
Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase CK2 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CSNK2A1}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{"TTP 22",329907-28-0,329907280,TTP22,"3-(5-(4-methylphenyl)thieno(2,3-d)pyrimidin-4-yl)sulfanylpropanoic acid","3(5(4methylphenyl)thieno(2,3d)pyrimidin4yl)sulfanylpropanoic acid","3-((5-(p-Tolyl)thie
no(2,3-d)pyrimidin-4-yl)thio)propanoic acid","3((5(pTolyl)thieno(2,3d)pyrimidin4yl)thio)propanoic acid",TTP-22,3-((5-(4-methylphenyl)thieno(2,3((5(4methylphenyl)thieno(2,"3-d)pyrimidin-4-yl)sulfanyl)p
ropanoic aci","3d)pyrimidin4yl)sulfanyl)propanoic aci",T1828,nan}

> <pdid>
PD012573

> <targets>
{"Casein Kinase 2","Casein Kinase II Inhibitor","Casein Kinase"}

> <classes>
{Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{1536915}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.1988   -1.5013    0.0000 C   0  0
   -6.4994   -0.7540    0.0000 C   0  0
   -7.7969   -1.5066    0.0000 C   0  0
   -7.7938   -3.0066    0.0000 C   0  0
   -6.4933   -3.7540    0.0000 C   0  0
   -5.1958   -3.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16291

> <plate>
PLATE 003

> <well>
G9

> <supplier_cmpd_name>
Belinostat

> <ctcr_id>
7095

> <supplier_cmpd_id>
T1852

> <smiles>
ONC(=O)/C=C/c1cccc(c1)[S](=O)(=O)Nc2ccccc2

> <pd_targets>
{HDAC6,HDAC8,HDAC9,HDAC1,HDAC4,HDAC3,HDAC11,HDAC2,HDAC7,BRD4,HDAC5,HDAC10}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class IIb","HDAC class I","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Devel
opmental Biology","Infectious disease","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","SARS-CoV Infections","Transcriptional regula
tion by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Potential therapeutics 
for SARS","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RU
NX2 regulates osteoblast differentiation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NC
oR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{SW219445-1,SW2194451,EC-000.2286,EC000.2286,Belinostat,414864-00-9,414864009,PXD101,"Belinostat (PXD101)",866323-14-0,866323140,PXD-101,Beleodaq,(E)-N-hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamid
e,(E)Nhydroxy3(3(Nphenylsulfamoyl)phenyl)acrylamide,NSC726630,N-HYDROXY-3-(3-PHENYLSULFAMOYLPHENYL)ACRYLAMIDE,NHYDROXY3(3PHENYLSULFAMOYLPHENYL)ACRYLAMIDE,"PXD 101",UNII-F4H96P17NZ,UNIIF4H96P17NZ,N-HYD
,NHYD,T1852,758774,S1085,belinostat}

> <pdid>
PD003512

> <targets>
{HDAC,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6918638}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 23  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7888    0.0000 C   0  0
   -2.7878   -2.4303    0.0000 O   0  0
   -2.8673   -5.1072    0.0000 N   0  0
   -1.8349   -6.1943    0.0000 C   0  0
   -1.9522   -7.6897    0.0000 C   0  0
   -0.7158   -8.5390    0.0000 C   0  0
    0.6379   -7.8929    0.0000 C   0  0
    0.7552   -6.3975    0.0000 C   0  0
   -0.4812   -5.5482    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16292

> <plate>
PLATE 003

> <well>
G10

> <supplier_cmpd_name>
Isoindigotin

> <ctcr_id>
11573

> <supplier_cmpd_id>
T1840

> <smiles>
O=C1Nc2ccccc2/C/1=C/1\C(=O)Nc2ccccc12

> <pd_targets>
{TGM2}

> <pathway_gtopdb>
{Enzyme,Aminoacyltransferase,"Protein-glutamine glutamyl-transferase"}

> <pathway_chembl>
{Enzymes,"2.3.2.- Aminoacyltransferases","2.3.2.13 Transglutaminases"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoindigotin,Isoindigo,476-34-6,476346,"476 34 6",UNII-6UE33XXJ1Y,UNII6UE33XXJ1Y,"UNII 6UE33XXJ1Y",6UE33XXJ1Y,CHEMBL515155,"(E)-(3,3'-Biindolinylidene)-2,2'-dione","(E)(3,3'Biindolinylidene)2,2'dione
","(E) (3,3' Biindolinylidene) 2,2' dione",T1840}

> <pdid>
PD055854

> <targets>
{"DNA polymerase"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{164610}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 43 47  0  0  0  0            999 V2000
    9.0964   -0.7233    0.0000 C   0  0
    7.8010   -1.4797    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -1.3193   -9.7510    0.0000 N   0  0
   -2.6217  -10.4969    0.0000 C   0  0
   -3.9179   -9.7420    0.0000 O   0  0
   -2.6279  -11.9977    0.0000 C   0  0
   -3.9284  -12.7451    0.0000 C   0  0
   -3.9316  -14.2451    0.0000 C   0  0
   -2.6341  -14.9978    0.0000 C   0  0
   -2.6372  -16.4978    0.0000 C   0  0
   -1.3335  -14.2505    0.0000 C   0  0
   -0.0337  -15.0010    0.0000 O   0  0
    1.2658  -14.2518    0.0000 C   0  0
   -1.3304  -12.7505    0.0000 C   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4857    3.7625    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 28  1  0
 24 37  1  0
 37 38  2  0
 38 21  1  0
  5 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16293

> <plate>
PLATE 003

> <well>
G11

> <supplier_cmpd_name>
Voxtalisib Analogue

> <ctcr_id>
3041

> <supplier_cmpd_id>
T1826

> <smiles>
COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(NC(=O)c5ccc(C)c(OC)c5)cc4)cc(OC)c1

> <pd_targets>
{PIK3CD,MTOR,PRKDC,PIK3CA,MLST8,RPTOR,PIK3CB,PIK3CG}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly","Other PIKK family kinases"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,"Signal Transduction",Metabolism,"Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Innate Immune System","Diseases of 
signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Signaling by Interleukins","Generic Transcription Pathway","Cytos
olic sensors of pathogen-associated DNA","Signaling by FGFR in disease","Signaling by Insulin receptor","Phospholipid metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Transcriptional Re
gulation by TP53","STING mediated induction of host immune responses","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","PI Metabolism","Interleukin receptor SHC signaling","Regula
tion of TP53 Activity","IRF3-mediated induction of type I IFN","FGFR1 mutant receptor activation","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Expression an
d Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{NSC-768100,NSC768100,NSC-800992,NSC800992,"Voxtalisib (SAR245409, XL765)",XL765,1349796-36-6,1349796366,1123889-87-1,1123889871,XL-765,PI3K-IN-1,PI3KIN1,"Voxtalisib Analogue","XL 765","SAR245409 (XL7
65)",Voxtalisib-Analog,VoxtalisibAnalog,CHEBI:71958,"Exelixis pI3K inhibitor","XL-147 derivative 1","XL147 derivative 1",CS-,CS,T1826,S1523}

> <pdid>
PD003336

> <targets>
{PI3K,mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{49867926}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 33  0  0  0  0            999 V2000
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.2096    5.9863    0.0000 N   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -7.8153    7.4732    0.0000 O   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26  8  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16294

> <plate>
PLATE 003

> <well>
H2

> <supplier_cmpd_name>
Reversine

> <ctcr_id>
11426

> <supplier_cmpd_id>
T1825

> <smiles>
C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1[nH]cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKB,INCENP,MAP2K1}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Reversine,656820-32-5,656820325,2-(4-Morpholinoanilino)-6-cyclohexylaminopurine,2(4Morpholinoanilino)6cyclohexylaminopurine,UNII-Z499CLJ023,UNIIZ499CLJ023,CHEMBL188343,"N6-cyclohexyl-N2-(4-morpholino
phenyl)-7H-purine-2,6-diamine","N6cyclohexylN2(4morpholinophenyl)7Hpurine2,6diamine",CHEBI:70723,Z499CLJ023,MFCD07784513,N~6~-Cyclohexyl-N~2~-(4-Morpholin-4-Ylphenyl)-9,N~6~CyclohexylN~2~(4Morpholin4Y
lphenyl)9,T1825}

> <pdid>

> <targets>
{A3,"Aurora A","Aurora B","Aurora C"}

> <classes>
{"Cell Cycle/Checkpoint","GPCR/G Protein",Chromatin/Epigenetic}

> <pubchem_cids>
{210332}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
   -2.6041   -2.9862    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16295

> <plate>
PLATE 003

> <well>
H3

> <supplier_cmpd_name>
Nexturastat A

> <ctcr_id>
1016

> <supplier_cmpd_id>
T1819

> <smiles>
CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc2ccccc2

> <pd_targets>
{HDAC6,HDAC10,HDAC4,HDAC2,HDAC5,HDAC1,HDAC9,HDAC7,HDAC8,HDAC11,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIb","HDAC class IIa","HDAC class I","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental
 Biology",Mitotic,"Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","M Phase","Transcriptional regulation by RUNX2","Signaling by NOTCH1 HD+PEST
 Domain Mutants in Cancer","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","RUNX2 regulates bone development","Constitutive Signaling by NOTCH
1 HD+PEST Domain Mutants","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte matura
tion","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC6}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"Nexturastat A",1403783-31-2,1403783312,4-((1-butyl-3-phenylureido)methyl)-N-hydroxybenzamide,4((1butyl3phenylureido)methyl)Nhydroxybenzamide,s7473,CHEMBL2179618,4-((butyl(phenylcarbamoyl)amino)methy
l)-N-hydroxybenzamide,4((butyl(phenylcarbamoyl)amino)methyl)Nhydroxybenzamide,nexturastat-a,nexturastata,"Benzamide, 4-((butyl((phenylamino)carbonyl)amino)methyl)-N-hydroxy-","Benzamide, 4((butyl((phe
nylamino)carbonyl)amino)methyl)Nhydroxy",Nex,T1819,S7473}

> <pdid>
PD010301

> <targets>
{"Nexturastat A",HDAC}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{71462653}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 33  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6983    3.7390    0.0000 C   0  0
  -12.9978    2.9898    0.0000 C   0  0
  -11.6978    5.2390    0.0000 C   0  0
  -12.9970    4.4896    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16296

> <plate>
PLATE 003

> <well>
H4

> <supplier_cmpd_name>
Tenovin-6

> <ctcr_id>
7941

> <supplier_cmpd_id>
T1818

> <smiles>
CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1

> <pd_targets>
{SIRT2,SIRT1,SIRT3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mito
tic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1,SIRT2,SIRT3}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{ENOVIN,Tenovin-6,Tenovin6,1011557-82-6,1011557826,"Tenovin 6",CHEMBL595354,CHEBI:77729,MFCD11976906,C25H34N4O2S,"Tnv 6",SCHEMBL907478,"US8501991, Tenovin 6",BDBM99917,AOB3690,DTXSID50647242,EX-A350,E
XA350,HMS3648C14,HMS3652F12,BCP08547,2064AH,ZINC43196009,AKOS026750220,CCG-20869,CCG20869,T1818,S4900}

> <pdid>
PD010667

> <targets>
{Autophagy,Dihydroorotate Dehydrogenase,MDM-2/p53,Sirtuin}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24772043}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 25  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4401    0.0000 C   0  0
    4.9463   -3.2436    0.0000 O   0  0
    4.4672   -5.8785    0.0000 N   0  0
    3.2312   -6.7270    0.0000 C   0  0
    3.0348   -8.2141    0.0000 C   0  0
    1.6487   -8.7875    0.0000 C   0  0
    1.4524  -10.2746    0.0000 Br  0  0
    0.4591   -7.8739    0.0000 C   0  0
    0.6554   -6.3869    0.0000 C   0  0
    2.0415   -5.8134    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16297

> <plate>
PLATE 003

> <well>
H5

> <supplier_cmpd_name>
6-BIO

> <ctcr_id>
12

> <supplier_cmpd_id>
T1917

> <smiles>
ON=C1C(=C2C(=O)Nc3cc(Br)ccc23)Nc4ccccc14

> <pd_targets>
{AURKB,CDK5,CLK1,ALOX5,GSK3A,GSK3B,DYRK2,DYRK1A,GSK3-BETA,CDK5R1,CDK1,AURKA,EIF2AK2,CCNA2,CDK2,AURKC,CSNK1A1,NR1H4,CCNB1,CCNB2,CCNB3,CCND1,CDK4,CCNH,CDK7,MNAT1,CCNE1,CCNT1,CDK9}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,Oxidoreductase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","Other protein kinase group","CMGC protein kinase group","CK1 protein ki
nase group","Nuclear hormone receptor subfamily 1 group H","Other protein kinase AUR family","CMGC protein kinase CDK family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","CMGC pr
otein kinase DYRK family","Other protein kinase PEK family","CK1 protein kinase CK1 family","Nuclear hormone receptor subfamily 1 group H member 4","CMGC protein kinase CDK5 subfamily","CMGC protein k
inase Dyrk2 subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily","Other protein kinase PKR","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Nuclear hormone receptors","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"CK1:
 Casein kinase 1","1H. Liver X receptor-like receptors","Other protein kinases","Cyclin-dependent kinase (CDK) family","CLK family","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(
Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Aurora kinase (Aur) family","CDK5 subfamily","GSK subfamily","Dyrk2 subfamily","Dyrk1 subfamily","CDK1 subfamily","PE
K family","Other PEK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,Disease,Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Infectious disease","Diseases of signal transduction by growth fact
or receptors and second messengers","M Phase","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","
Regulation of mitotic cell cycle","Influenza Infection","Signaling by WNT in cancer","Metabolism of steroids","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Biosynthesis of DPA
-derived SPMs","SARS-CoV-1 Infection","G0 and Early G1","APC/C-mediated degradation of cell cycle proteins","NS1 Mediated Effects on Host Pathways","Signaling by AMER1 mutants","Bile acid and bile sal
t metabolism","Mitotic Anaphase","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","SARS-CoV-1 Genome Replication and Transcription","Activation of APC/C and APC/C:Cdc20 mediated degradation
 of mitotic proteins","Inhibition of PKR","Truncations of AMER1 destabilize the destruction complex","Synthesis of bile acids and bile salts","Separation of Sister Chromatids","Regulation of TP53 Acti
vity through Phosphorylation","Biosynthesis of DPAn-3-derived 13-series resolvins","Replication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of bile acid
s and bile salts via 27-hydroxycholesterol","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cycli
n A"}

> <broad_targets>
{GSK3A,GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor","lipoxygenase inhibitor"}

> <synonyms>
{CHEMBL243555,667463-62-9,667463629,BIO,6-BROMOINDIRUBIN-3'-OXIME,6BROMOINDIRUBIN3'OXIME,"GSK-3 Inhibitor IX","GSK3 Inhibitor IX",6BIO,6-bromoindirubin-3-oxime,6bromoindirubin3oxime,6-BIO,"(2'Z,3'E)-6
-Bromoindirubin-3'-oxime","(2'Z,3'E)6Bromoindirubin3'oxime","GSK 3 Inhibitor IX","GSK-3 Inhibitor IX (BIO)","GSK3 Inhibitor IX (BIO)","GSK 3B Inhibitor IX",(2Z,3E)-6-Bromoindirubin-3'-,3E)6Bromoindiru
bin3',T1917,"EMD 361550",3194,S7198,361550}

> <pdid>
PD002727

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{448949}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 N   0  3
    7.7905    3.0072    0.0000 O   0  5
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 C   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  2  0
 20  6  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  14   1  15  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16298

> <plate>
PLATE 003

> <well>
H6

> <supplier_cmpd_name>
Dinaciclib

> <ctcr_id>
6449

> <supplier_cmpd_id>
T1912

> <smiles>
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N4CCCCC4CCO

> <pd_targets>
{CCND1,CDK4,CCNA2,CDK2,CDK1,CDK5,BRD4,CCNT1,CDK9,BRDT,CDK5R1,CCNH,CDK7,MNAT1,CCNB1,CCNE1,HSF1,CDK6,TAOK1,GSK3A,GSK3B,DYRK1B,CLK4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Kinase,Reader,"Protein Kinase",Bromodomain,"CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","C
MGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase group","STE protein kinase STE20 family","CMGC protein kinase GSK famil
y","CMGC protein kinase DYRK family","CMGC protein kinase CLK family","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Bromodomain-containing proteins","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Enzymatic bromodomain-containin
g proteins","Non-enzymatic BRD containing proteins","Cyclin-dependent kinase (CDK) family","Bromodomain kinase (BRDK) family","CDK1 subfamily","CDK5 subfamily","CDK9 subfamily","CDK4 subfamily","STE: 
Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CL
K family","TAO subfamily","GSK subfamily","CDK7 subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Cellular responses to external stimuli",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Cellular responses to stress","Regulati
on of mitotic cell cycle","Generic Transcription Pathway","SARS-CoV Infections","HIV Infection","Mitotic G1 phase and G1/S transition","Cellular response to heat stress","APC/C-mediated degradation of
 cell cycle proteins","Transcriptional Regulation by TP53","Potential therapeutics for SARS","HIV Life Cycle","G1 Phase","HSF1-dependent transactivation","Activation of APC/C and APC/C:Cdc20 mediated 
degradation of mitotic proteins","Regulation of TP53 Activity","Late Phase of HIV Life Cycle","Cyclin D associated events in G1","Attenuation phase","APC/C:Cdc20 mediated degradation of mitotic protei
ns","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Expression and Degradation","Transcription of the HIV genome","APC:Cdc20 mediated degradation of cell cycle proteins prior
 to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV
-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat","M Phase","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","Mitotic Anaphase","SARS-CoV-1 Genome Replication and Tran
scription","Separation of Sister Chromatids","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CDK1,CDK2,CDK5,CDK9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"SCH 727965",Kinome_3849,Kinome3849,Kinome-3849,"Kinome 3849",CHEMBL2006674,SCHEMBL15637863,HMS3656B06,HMS3672I09,BCP03473,AKOS026750260,NCGC00387827-02,NCGC0038782702,AK547961,LS-14909,LS14909,T1912
,S2768,Dinaciclib,"Dinaciclib (SCH727965)"}

> <pdid>
PD003528

> <targets>
{CDK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{16048554}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    5.0987   -1.7113    0.0000 O   0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -2.9890   -5.0368    0.0000 C   0  0
   -2.4151   -6.4227    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -5.5889   -5.6570    0.0000 C   0  0
   -7.0021   -5.1541    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -5.8390   -2.3993    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 11  1  0
 18 19  2  0
 10 20  1  0
 20  7  1  0
 20 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16299

> <plate>
PLATE 003

> <well>
H7

> <supplier_cmpd_name>
Entecavir hydrate

> <ctcr_id>
2365

> <supplier_cmpd_id>
T0085

> <smiles>
O.Nc1nc(O)c2ncn(C3CC(O)C(CO)C3=C)c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Entecavir Hydrate",S1252}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21924982}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16300

> <plate>
PLATE 003

> <well>
H8

> <supplier_cmpd_name>
Vidarabine

> <ctcr_id>
1871

> <supplier_cmpd_id>
T1506

> <smiles>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{AHCY,NS5B,ADCY5,DPP4,TK,KMT2A,MEN1,RXFP1,HIF1A,AMPC,HTT,MAPK1,RORC,CYP3A4,LMNA,ADORA2A,ADORA2B,SLC28A1,ADORA1,ADORA3,GAPDH,AK,SLC28A2,SLC29A1,PI4K2A,PI4K2B,STAT6,DOT1L,PI4KA,PI4KB,SLC28A3,PRKACA,PRKA
CB,PRKAR2A,PRKAR2B,MAP3K7,TRPM4,MAPT,ADK,ADOK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Unclassified protein","Other nuclear protein",Hydrolase,Transferase,Lyase,Protease,Reader,"Family A G protein-coupled recepto
r",Kinase,"Nuclear receptor","Cytochrome P450","Serine protease",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Seri
ne protease SC clan","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine protease S9B subfami
ly","Relaxin receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase ERK1",Transporter,"Ion channel","Electrochem
ical transporter",Oxidoreductase,Writer,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Protein methyltransferase","Transient receptor poten
tial channel","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","AGC protein kinase group","TKL protein kinase group","Adenosine receptor","SLC28 Na+-cou
pled nucleoside transport family","SLC29 Facilitative nucleoside transporter family","AGC protein kinase PKA family","TKL protein kinase MLK family","TKL protein kinase TAK1 subfamily","Other cytosoli
c protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Adenosine turnover","Cyclic nucleotide turnover/signalling","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrom
e P450","Adenylyl cyclases (ACs)","SC: Serine (S) Peptidases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","S9: 
Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"Other protein targets","Ion channels","SLC superfamily of solute carriers","Glycerophospholipid t
urnover","Transcription factors","Chromatin modifying enzymes","Catalytic receptors","Voltage-gated ion channels","SLC28 and SLC29 families of nucleoside transporters","Adenosine receptors","Phosphati
dylinositol kinases","STAT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Transient Receptor Potential channels","SLC28 family","SLC29 family","TKL: Tyrosine k
inase-like","Mixed Lineage Kinase (MLK) family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Metabolism of proteins","Cellular responses to external stimuli","Gene expression (Transcription)","Immune System",Metabolism,"Cell Cycle","Diseases of metabolism","Infecti
ous disease","Transmission across Chemical Synapses","Peptide hormone metabolism","Cellular responses to stress","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",Mitotic
,"Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Incretin synthesis",secretion,"and inactivation","Leishm
ania infection","Cellular response to hypoxia","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Defective AHCY cause
s Hypermethioninemia with S-adenosylhomocysteine hydrolase deficiency (HMAHCHD)","Potential therapeutics for SARS","GABA receptor activation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GL
P-1)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infectio
n","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Activa
tion of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inh
ibitory pathway","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Sign
al Transduction","Chromatin organization","SLC-mediated transmembrane transport","Signaling by GPCR","Metabolism of carbohydrates","Chromatin modifying enzymes","Ion channel transport","Transport of v
itamins",nucleosides,"and related molecules","GPCR ligand binding","Glucose metabolism","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","PKMTs methylate histone lysines","Stim
uli-sensing channels","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"PI Metabolism","STING mediated 
induction of host immune responses","Toll Like Receptor 4 (TLR4) Cascade","TRP channels","Nucleotide-like (purinergic) receptors","Synthesis of PIPs at the early endosome membrane","STAT6-mediated ind
uction of chemokines","MyD88-independent TLR4 cascade","Adenosine P1 receptors","TRIF(TICAM1)-mediated TLR4 signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of NMD
A receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{antiviral}

> <synonyms>
{Vidarabine,"Adenine arabinoside",Ara-A,AraA,5536-17-4,5536174,Arabinosyladenine,Vira-A,ViraA,Spongoadenosine,Araadenosine,"Arabinosyl adenine",9-beta-D-Arabinofuranosyladenine,9betaDArabinofuranosyla
denine,"Arabinoside adenine","Vidarabine anhydrous",Vidarabin,9-BETA-D-ARABINOFURANOSYL-ADENIN,9BETADARABINOFURANOSYLADENIN,T1506,T0853,SAM002564191,1500609,Prestw-768,Adenosine,CPD000471872,VIDARABIN
E}

> <pdid>
PD002089

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Nucleoside Antimetabolite/Analog,Antibiotic,HSV}

> <classes>
{antiviral,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Anti-infection}

> <pubchem_cids>
{21704}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 18  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1887   -6.0105    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17  8  1  0
 17 18  1  1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16301

> <plate>
PLATE 003

> <well>
H9

> <supplier_cmpd_name>
Streptozocin

> <ctcr_id>
794

> <supplier_cmpd_id>
T1507

> <smiles>
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <pd_targets>
{LEF,CYP2D6,CYP2C19}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450","Metallo protease","Cytochrome P450 family 2","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Metallo protease M34 family","Cyto
chrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Uptake and function of anthrax toxins","Cytochrome
 P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,27771-EP2295416A2,27771EP2295416A2,streptozocin,STREPTOZOTOCIN,streptozosin,Zanosar,18883-66-4,18883664,Estreptozocina,Streptozocine,Streptozocinium,Streptozocinum,alpha-Streptozocin,alphaStr
eptozocin,"streptozotocin (stz)",N-D-Glucosyl-(2)-N'-nitrosomethylurea,NDGlucosyl(2)N'nitrosomethylurea,C8H15N3O7,CHEBI:9288,N-D-G,NDG,T1507,1500543,Prestw-732,Streptozocin,STREPTOZOSIN,Streptozotocin
}

> <pdid>
PD001753

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent"}

> <pubchem_cids>
{29327}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 61 66  0  0  1  0            999 V2000
   -8.1414    8.6588    0.0000 C   0  0
   -6.8598    7.8793    0.0000 C   0  0
   -6.8932    6.3788    0.0000 C   0  0
   -8.2088    5.6583    0.0000 C   0  0
   -5.6100    5.6000    0.0000 N   0  0
   -5.6100    3.9400    0.0000 C   0  0
   -4.4200    3.1800    0.0000 C   0  0
   -3.2300    3.9400    0.0000 C   0  0
   -3.2300    5.6000    0.0000 C   0  0
   -4.4200    6.3700    0.0000 C   0  0
   -3.2300    2.4100    0.0000 N   0  0
   -2.0400    1.6400    0.0000 C   0  0
   -2.0400    0.0000    0.0000 C   0  0
   -3.2300   -0.7700    0.0000 N   0  0
   -3.2300   -2.2000    0.0000 C   0  0
   -1.9103   -2.9129    0.0000 O   0  0
   -4.4200   -2.9800    0.0000 C   0  0
   -4.4200   -4.9700    0.0000 C   0  0
   -5.6100   -5.8400    0.0000 C   0  0
   -2.0400   -4.9700    0.0000 C   0  0
   -0.8500   -5.8400    0.0000 C   0  0  2  0  0  0
   -0.8470   -7.3400    0.0000 C   0  0
    0.3300   -4.9700    0.0000 C   0  0  2  0  0  0
    0.3270   -3.4700    0.0000 O   0  0
    1.5200   -5.8400    0.0000 C   0  0  1  0  0  0
    1.4216   -7.3368    0.0000 C   0  0
    2.7100   -5.1900    0.0000 C   0  0  1  0  0  0
    4.0001   -5.9553    0.0000 O   0  0
    2.7100   -3.2000    0.0000 C   0  0  1  0  0  0
    1.3688   -2.5283    0.0000 C   0  0
    3.9000   -2.3100    0.0000 C   0  0  2  0  0  0
    5.2343   -3.0003    0.0000 O   0  0
    5.3042   -4.4995    0.0000 C   0  0
    4.0412   -5.3088    0.0000 C   0  0
    6.6363   -5.1890    0.0000 O   0  0
    3.9000   -0.7700    0.0000 C   0  0  2  0  0  0
    2.5824   -0.0532    0.0000 C   0  0
    5.0900    0.0000    0.0000 C   0  0  1  0  0  0
    6.3760   -0.7744    0.0000 O   0  0
    6.3479   -2.2742    0.0000 C   0  0
    5.0900    1.6400    0.0000 C   0  0
    6.2800    2.4100    0.0000 C   0  0
    6.2800    3.9400    0.0000 O   0  0
    3.9000    3.9400    0.0000 C   0  0  1  0  0  0
    4.9607    2.8793    0.0000 C   0  0
    3.9000    2.4100    0.0000 O   0  0
    2.7100    1.6400    0.0000 C   0  0
    2.7100    0.0000    0.0000 C   0  0
    4.0276   -0.7168    0.0000 C   0  0
    1.5200   -0.7700    0.0000 C   0  0
    1.5200   -2.2700    0.0000 O   0  0
    0.3300    0.0000    0.0000 C   0  0
   -0.8500   -0.7700    0.0000 C   0  0
   -0.8471   -2.2700    0.0000 O   0  0
    0.3300    1.6400    0.0000 C   0  0
   -0.8500    2.4100    0.0000 C   0  0
   -0.8500    3.9400    0.0000 N   0  0
    1.5200    2.4100    0.0000 C   0  0
    1.5200    3.9400    0.0000 C   0  0
    0.4593    5.0007    0.0000 O   0  0
   -5.7397   -2.2671    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 53 13  1  0
 53 54  2  0
 52 55  1  0
 55 56  1  0
 56 12  1  0
 56 57  2  3
 57  8  1  0
 55 58  2  0
 58 47  1  0
 58 59  1  0
 59 44  1  0
 59 60  2  0
 17 61  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16302

> <plate>
PLATE 003

> <well>
H10

> <supplier_cmpd_name>
Rifabutin

> <ctcr_id>
5092

> <supplier_cmpd_id>
T1501

> <smiles>
CCC(C)N1CCC2(CC1)NC3=C4NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=N2)c6C5=O)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw-1109,Rifabutin}

> <pdid>
PD006373

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{23874514}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 35  0  0  0  0            999 V2000
    8.5454   -0.3119    0.0000 C   0  0
    7.0537   -0.4695    0.0000 O   0  0
    6.4430   -1.8405    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.7206    3.7070    0.0000 C   0  0
    1.9685    5.0048    0.0000 C   0  0
   12.3462    1.1879    0.0000 C   0  0
   12.3462   -0.3121    0.0000 S   0  0
   12.3462   -1.8121    0.0000 O   0  0
   11.0469   -1.0617    0.0000 O   0  0
   13.6455   -1.0617    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 13  2  0
 22 23  1  0
 23 24  2  0
 24 11  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16303

> <plate>
PLATE 003

> <well>
H11

> <supplier_cmpd_name>
Gemifloxacin mesylate

> <ctcr_id>
6496

> <supplier_cmpd_id>
T1492

> <smiles>
CO\N=C1/CN(CC1CN)c2nc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4.C[S](O)(=O)=O

> <pd_targets>
{LMNA,KDM4E,HSD17B10,GYRA,GYRB,PARC,ABCC4,PARE}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Transporter,Eraser,Oxidoreductase,Protease,Isomerase,"Primary active transporter","Lysine demethylase","Cysteine protease","ATP-binding cassette"
,"Jumonji domain-containing","Cysteine protease CA clan","ABCC subfamily","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","ATP-binding cassette transporter family","1.14.11.- Histone demethylases","ABCC subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Hemostasis,Mitotic,"Metabolism of amino acids and derivatives","Platelet activation","signaling and aggregation","M Phase","Branched-chain amino acid catabolism","Response to 
elevated platelet cytosolic Ca2+","Mitotic Metaphase and Anaphase","Platelet degranulation","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{C18H20FN5O4.CH4O3O,Floxguard,Gemixa,"Gemifloxacin mesylate","Gemifioxacin Mesylate",Factive,210353-53-0,210353530,"Gemifloxacin mesilate","Gemifloxacin (mesylate)","Gemifloxacin mesylate (USAN)",CHEB
I:53749,"LB 20304a",LB-20304a,LB20304a,SB-265805-S,SB265805S,T1492,1505802,Gemifloxacin mesylate,"GEMIFLOXACIN MESYLATE"}

> <pdid>
PD009772

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{9588170}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.2459    3.1387    0.0000 C   0  0
    6.2473    4.2555    0.0000 S   0  0
    5.4946    5.5530    0.0000 C   0  0
    4.0280    5.2381    0.0000 C   0  0
    5.5522    1.6722    0.0000 C   0  0
    4.4335    0.6729    0.0000 O   0  0
    6.9776    1.2024    0.0000 O   0  0
    7.2841   -0.2660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16304

> <plate>
PLATE 004

> <well>
A2

> <supplier_cmpd_name>
GSK0660

> <ctcr_id>
11574

> <supplier_cmpd_id>
T2674

> <smiles>
COc1c(ccc(c1)Nc1ccccc1)NS(=O)(=O)c1c(scc1)C(=O)OC

> <pd_targets>
{PPARD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GSK0660,1014691-61-2,1014691612,"GSK 0660",GSK-0660,"methyl 3-((4-anilino-2-methoxyphenyl)sulfamoyl)thiophene-2-carboxylate","methyl 3((4anilino2methoxyphenyl)sulfamoyl)thiophene2carboxylate",CHEMBL5
92652,MFCD12828770,C19H18N2O5S2,GTPL3441,SCHEMBL14970321,CHEBI:94813,AOB2503,DTXSID10673163,EX-A768,EXA768,QCR-147,QCR147,HMS3413N06,HMS3677,T2674}

> <pdid>
PD017478

> <targets>
{PPAR¦Â,PPAR¦Ä}

> <classes>
{Metabolism}

> <pubchem_cids>
{46233311}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 36  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 O   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -6.3206    4.6976    0.0000 N   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -4.7489    7.2529    0.0000 N   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -2.5359    5.8914    0.0000 N   0  0
   -8.5343    6.0587    0.0000 C   0  0
   -9.3223    4.7823    0.0000 C   0  0
  -10.8216    4.8264    0.0000 C   0  0
  -11.5331    6.1469    0.0000 C   0  0
  -10.7453    7.4234    0.0000 C   0  0
   -9.2459    7.3793    0.0000 C   0  0
  -13.0333    6.1911    0.0000 S   0  0
  -13.7444    7.5118    0.0000 O   0  0
  -14.5326    6.2359    0.0000 O   0  0
  -13.8224    4.9144    0.0000 C   0  0
  -15.3218    4.9585    0.0000 C   0  0
  -13.1113    3.5937    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16305

> <plate>
PLATE 004

> <well>
A3

> <supplier_cmpd_name>
Berzosertib

> <ctcr_id>
75

> <supplier_cmpd_id>
T2669

> <smiles>
CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)S(=O)(=O)C(C)C

> <pd_targets>
{MAP3K9,SYK,MTOR,FLT3,ATR,GSK3B,ATM,PIK3CA,PIK3R1,DYRK2,ABL1,KIT,FLT4,MERTK,JAK2,PIK3CG,GSK3A,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TKL protein kinase group","TK protein kinase group","Atypical protein kinase group","CMGC pr
otein kinase group","Voltage-gated potassium channel","TKL protein kinase MLK family","Tyrosine protein kinase Syk family","Atypical protein kinase PIKK family","Tyrosine protein kinase PDGFR family",
"CMGC protein kinase GSK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Axl family","Tyrosine protein ki
nase JakA family","TKL protein kinase MLK subfamily","Atypical protein kinase FRAP subfamily","CMGC protein kinase Dyrk2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying
 kinases","Potassium channels","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Glycogen synthase kinase (GSK) family","Dual-specifici
ty tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Voltage-gated potassium channels","Mixed Lineage Kinase (MLK) family","Non-rece
ptor tyrosine kinases (nRTKs)","FRAP subfamily","Receptor tyrosine kinases (RTKs)","ATR subfamily","GSK subfamily","Other PIKK family kinases","Dyrk2 subfamily","MLK subfamily","Syk family","Type III 
RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Janu
s kinase (JakA) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","DNA Repair","Cell Cycle",Hemostasis,Metabolism,"Muscle contraction","Infectious disease","RNA Polymerase II Transcription","Signaling 
by Receptor Tyrosine Kinases","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Diseases of signal transduction by growth factor receptors and second messengers","Cell surface interactions at
 the vascular wall",Mitotic,"Metabolism of lipids","Cardiac conduction","Leishmania infection","Generic Transcription Pathway","Signaling by Insulin receptor","Homology Directed Repair","SARS-CoV Infe
ctions","G1/S DNA Damage Checkpoints","Signaling by KIT in disease","Signaling by VEGF","Mitotic G1 phase and G1/S transition","Phospholipid metabolism","Phase 3 - rapid repolarisation","Leishmania pa
rasite growth and survival","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SARS-CoV-1 Infecti
on","p53-Dependent G1/S DNA damage checkpoint","Parasite infection","Drug resistance of KIT mutants","VEGF ligand-receptor interactions","G1 Phase","PI Metabolism","Anti-inflammatory response favourin
g Leishmania parasite infection","Regulation of TP53 Activity","IRS-mediated signalling","HDR through Homologous Recombination (HRR)","SARS-CoV-1 Genome Replication and Transcription","p53-Dependent G
1 DNA Damage Response","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","Cyclin D associated events in G1","Synthesis of PIPs at the p
lasma membrane","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Expression and Degradation","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Replication of the SARS-CoV-1 genome","Sta
bilization of p53","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchang
e","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ATM,ATR,MTOR,PIK3CG}

> <broad_moa>
{"ATR kinase inhibitor"}

> <synonyms>
{BDBM50226746,VE-822,VE822,1232416-25-9,1232416259,Berzosertib,VX-970,VX970,UNII-L423PRV3V3,UNIIL423PRV3V3,"VE 822",L423PRV3V3,"VE-822 (VX-970)","VE822 (VX970)",M6620,"Berzosertib (USAN)",VX-970;Berzo
sertib,VX970;Berzosertib,"Berzosertib (USAN/INN)",GTPL8003,SCHEMBL3061890,CHEMBL3989870,EX-A529,EXA529,CHEBI:1,T2669,S7102}

> <pdid>
PD010622

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{59472121}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8682   -5.2539    0.0000 C   0  0
   -2.5640   -5.9949    0.0000 C   0  0
   -1.2702   -5.2360    0.0000 C   0  0
   -1.2805   -3.7360    0.0000 C   0  0
   -2.5847   -2.9950    0.0000 C   0  0
    0.0347   -5.9774    0.0000 C   0  0
    1.3389   -6.7184    0.0000 N   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16306

> <plate>
PLATE 004

> <well>
A4

> <supplier_cmpd_name>
Dapivirine

> <ctcr_id>
1692

> <supplier_cmpd_id>
T1815

> <smiles>
Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1

> <pd_targets>
{"REVERSE TRANSCRIPTASE"}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CYP3A4,CYP3A5}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Dapivirine,244767-67-7,244767677,TMC-120,TMC120,"Dapivirine (TMC120)","TMC 120",UNII-TCN4MG2VXS,UNIITCN4MG2VXS,"R 147681","Benzonitrile, 4-((4-((2,4,6-trimethylphenyl)amino)-2-pyrimidinyl)amino)-","B
enzonitrile, 4((4((2,4,6trimethylphenyl)amino)2pyrimidinyl)amino)",TMC120-R147681,TMC120R147681,R147681,R-147681,TCN4MG2VXS,4-((4-(2,4((4(2,4,6-trim,6trim,T1815,S2914}

> <pdid>
PD004257

> <targets>
{Reverse Transcriptase,Apoptosis,Autophagy,HIV}

> <classes>
{Microbiology,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{214347}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 29  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.9493    1.2353    0.0000 C   0  0
   -7.4450    1.1224    0.0000 C   0  0
   -8.0952   -0.2294    0.0000 C   0  0
   -9.5915   -0.3454    0.0000 O   0  0
  -10.2401   -1.6989    0.0000 C   0  0
  -11.7354   -1.8170    0.0000 C   0  0
  -12.3809   -3.1710    0.0000 C   0  0
  -11.5310   -4.4070    0.0000 C   0  0
  -12.1764   -5.7611    0.0000 Cl  0  0
  -10.0356   -4.2890    0.0000 C   0  0
   -9.3902   -2.9349    0.0000 C   0  0
   -7.2495   -1.4683    0.0000 C   0  0
   -5.7538   -1.3554    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  4  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 16 25  1  0
 25 26  2  0
 26 13  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16307

> <plate>
PLATE 004

> <well>
A5

> <supplier_cmpd_name>
BML-277

> <ctcr_id>
4725

> <supplier_cmpd_id>
T2033

> <smiles>
NC(=O)c1ccc2[nH]c(nc2c1)c3ccc(Oc4ccc(Cl)cc4)cc3

> <pd_targets>
{CHEK2,KMT2A,MEN1,RORC,THRB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Kinase,Reader,"Nuclear receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","CAMK protein kinase group","Nuclear hormone 
receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","CAMK protein kinase RAD53 family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfam
ily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","1A. Thyroid hormone receptors","CAMK-lik
e (CAMKL) family","CHK1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional Reg
ulation by TP53","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","Regulation of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of in
tracellular receptors","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BML-277,BML277,516480-79-8,516480798,"Chk2 Inhibitor II","Chk2 Inhibitor II hydrate",2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide,2(4(4chlorophenoxy)phenyl)1Hbenzimidazole5carboxamide
,CHEMBL179583,"ML-277 (Chk2 Inhibitor II)","ML277 (Chk2 Inhibitor II)",MFCD08276917,2-(4-(4-chlorophenoxy)phenyl)-3H-benzimidazole-5-ca,2(4(4chlorophenoxy)phenyl)3Hbenzimidazole5ca,T2033,"EMD 220486",
nan,220486,"CHK2 INHIBITOR II"}

> <pdid>
PD012663

> <targets>
{Chk2 Inhibitor,CHK2,Apoptosis,Checkpoint Kinase (Chk)}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{9969021}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 35  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6005    1.4982    0.0000 C   0  0
   -1.3027    2.2087    0.0000 C   0  0
   -1.3052    3.7087    0.0000 C   0  0
   -2.6055    4.4565    0.0000 O   0  0
   -3.9032    3.7044    0.0000 C   0  0
   -3.9007    2.2044    0.0000 C   0  0
   -3.8991    0.7459    0.0000 C   0  0
   -5.2005    1.4935    0.0000 N   0  0
   -6.4991    0.7411    0.0000 C   0  0
   -6.4964   -0.7589    0.0000 O   0  0
   -7.8005    1.4887    0.0000 C   0  0
   -9.0995    0.7387    0.0000 C   0  0
  -10.3986    1.4885    0.0000 C   0  0
  -10.3988    2.9885    0.0000 C   0  0
  -11.6971    3.7415    0.0000 N   0  0
  -11.6951    5.2423    0.0000 C   0  0
  -10.3948    5.9902    0.0000 O   0  0
  -12.9934    5.9953    0.0000 C   0  0
  -13.1314    7.4761    0.0000 O   0  0
  -14.5987    7.7878    0.0000 C   0  0
  -15.3485    6.4887    0.0000 C   0  0
  -14.3447    5.3741    0.0000 C   0  0
   -9.0998    3.7387    0.0000 C   0  0
   -7.8007    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 22 31  1  0
 31 32  2  0
 32 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16308

> <plate>
PLATE 004

> <well>
A6

> <supplier_cmpd_name>
JW55

> <ctcr_id>
8262

> <supplier_cmpd_id>
T1807

> <smiles>
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3

> <pd_targets>
{TNKS,TNKS2}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN stability and activity"}

> <broad_targets>
{TNKS,TNKS2}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{664993537,jw55,"JW 55",JW-55,JW55,CHEMBL3753077,C25H26N2O5,"JW55 Inhibitor",QCR-64,QCR64,SCHEMBL1896657,CHEBI:95068,AOB1062,DTXSID60387940,EX-A274,EXA274,SYN5186,HMS1591J12,HMS3426G05,BCP08451,ZINC94
58454,3754AH,BDBM50136777,MFCD03863265,s6745,STK774983,AKOS001733937,C,T1807,4514,16260}

> <pdid>
PD003429

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2946601}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.3408   -4.2142    0.0000 C   0  0
   -1.8408   -4.2089    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 Cl  0  0
    1.2954    5.2529    0.0000 C   0  0
    2.5933    6.0050    0.0000 Cl  0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  6 11  2  0
 11  2  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16309

> <plate>
PLATE 004

> <well>
A7

> <supplier_cmpd_name>
TH588

> <ctcr_id>
11575

> <supplier_cmpd_id>
T2037

> <smiles>
Nc1nc(cc(NC2CC2)n1)c1c(Cl)c(Cl)ccc1

> <pd_targets>
{NUDT1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism","Phosphate bond hydrolysis by NUDT proteins"}

> <broad_targets>
{NUDT1}

> <broad_moa>
{"MTH1 inhibitor"}

> <synonyms>
{TH588,1609960-31-7,1609960317,"N4-Cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine","N4Cyclopropyl6(2,3dichlorophenyl)pyrimidine2,4diamine",TH-588,CHEMBL3782004,"N~4~-Cyclopropyl-6-(2,3-Dichl
orophenyl)pyrimidine-2,4-Diamine","N~4~Cyclopropyl6(2,3Dichlorophenyl)pyrimidine2,4Diamine","TH 588","4-N-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine","4Ncyclopropyl6(2,3dichlorophenyl)py
rimidine2,4diamine",6-(2,6(2,3-Dic,3Dic,T2037}

> <pdid>
PD012807

> <targets>
{MTH1}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{73389731}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7927    6.0049    0.0000 C   0  0
    9.0914    5.2527    0.0000 N   0  0
   10.3927    6.0005    0.0000 C   0  0
   10.3952    7.5005    0.0000 O   0  0
   11.6914    5.2482    0.0000 C   0  0
   12.9927    5.9960    0.0000 C   0  0
   14.2914    5.2438    0.0000 C   0  0
   15.5930    5.9893    0.0000 C   0  0
   16.8895    5.2348    0.0000 N   0  0
   16.8843    3.7348    0.0000 C   0  0
   15.5827    2.9893    0.0000 C   0  0
   14.2863    3.7437    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16310

> <plate>
PLATE 004

> <well>
A8

> <supplier_cmpd_name>
Chidamide

> <ctcr_id>
11196

> <supplier_cmpd_id>
T2025

> <smiles>
Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)cc(F)cc1

> <pd_targets>
{KCNH2,HDAC1,HDAC6,HDAC2,HDAC10,HDAC11,HDAC3,HDAC4,HDAC5,HDAC7,HDAC8,HDAC9,NCOR1,NCOR2,NAMPT}

> <pathway_gtopdb>
{"Ion channel","Epigenetic regulator","Voltage-gated ion channel",Eraser,"Potassium channels","Histone deacetylase","Voltage-gated potassium channel","HDAC class I","HDAC class IIb",Enzyme,"HDAC class
 IV"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Chromatin modifying enzymes","Potassium channels","3.5.1.- Histone deacetylases (HDACs)","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Gene expression (Transcription)","Cardiac conduction","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth f
actor receptors and second messengers","Phase 3 - rapid repolarisation","Disorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Pervasive development
al disorders","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","RUNX2 regu
lates bone development","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation",
"Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Cell Cycle",Metabolism,Mitotic,"Metabolism of vitamins and cofactors","M Phase","Metabolism 
of water-soluble vitamins and cofactors","Mitotic Metaphase and Anaphase","Nicotinate metabolism","Mitotic Anaphase","Nicotinamide salvaging","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Chidamide,743420-02-2,743420022,HDAC-IN-7,HDACIN7,1883690-47-8,1883690478,CHEMBL4087968,UNII-462284YV3M,UNII462284YV3M,462284YV3M,Tucidinostat(Chidamide),"Tucidinostat (Chidamide)",SCHEMBL8057949,AOB
6858,EX-A2209,EXA2209,"Chidamide; CS055; HBI-8000","Chidamide; CS055; HBI8000",1671AH,BDBM50242817,HBI-8000;CS-055,HBI8000;CS055,MFCD1838212,T2025}

> <pdid>
PD021168

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{9800555}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0134    5.9950    0.0000 Cl  0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  0
 24  4  1  0
 24  7  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16311

> <plate>
PLATE 004

> <well>
A9

> <supplier_cmpd_name>
NG-52

> <ctcr_id>
5888

> <supplier_cmpd_id>
T2028

> <smiles>
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12

> <pd_targets>
{SRC,CDK1,EIF2AK2,MERTK,CDC28,CCNB1,PHO85,GSK3B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Other protein kinase group","Tyrosine protein kinase Src family","CMGC protein kinase CDK family","Other protein 
kinase PEK family","Tyrosine protein kinase Axl family","CMGC protein kinase GSK family","CMGC protein kinase CDC2 subfamily","Other protein kinase PKR","CMGC protein kinase CDK2","CMGC protein kinase
 CDK5 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Other p
rotein kinases","Glycogen synthase kinase (GSK) family","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","PEK family","Receptor tyrosine kinases (RTKs)","GSK subfamily","Src family","Other PEK
 family kinases","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle",Disease,Hemostasis,"Signaling by Receptor Tyrosine Kinases",Mitotic,"Infectious disease","Cell surface interactions at the vascular wall","Signaling by NTRKs","Regu
lation of mitotic cell cycle","Influenza Infection","SARS-CoV Infections","Signaling by NTRK1 (TRKA)","APC/C-mediated degradation of cell cycle proteins","NS1 Mediated Effects on Host Pathways","SARS-
CoV-1 Infection","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Inhibition of PKR","SARS-CoV-1 Genome Replication and Transcription","Signalling t
o RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the SARS-CoV-1 genome","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the
 cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NG 52",212779-48-1,212779481,"compound 52",NG-52,NG52,2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE,2(2HYDROXYETHYLAMINO)6(3CHLOROANILINO)9ISOPROPYLPURINE,"compound 52 (PMID: 9677190
)",CHEMBL311228,C16H19ClN6O,OLP,2-((6-((3-chlorophenyl)amino)-9-isopropyl-9H-purin-2-yl)amino)ethan-1-ol,2((6((3chlorophenyl)amino)9isopropyl9Hpurin2yl)amino)ethan1ol,compound52,3b,T2028,"EMD 234503",
234503}

> <pdid>
PD004504

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2856}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 50 53  0  0  1  0            999 V2000
    5.8568   -3.1923    0.0000 Cl  0  0
    5.5700   -1.7200    0.0000 C   0  0
    4.0900   -1.1900    0.0000 C   0  0
    3.3700   -2.4900    0.0000 N   0  0
    1.8200   -2.7700    0.0000 C   0  0
    1.5322   -3.7277    0.0000 O   0  0
    0.7000   -1.7000    0.0000 C   0  0
   -0.7300   -2.1700    0.0000 C   0  0  1  0  0  0
   -1.0505   -3.6356    0.0000 O   0  0
    0.0584   -4.6469    0.0000 C   0  0
    1.0113   -4.3437    0.0000 O   0  0
   -0.2620   -6.1131    0.0000 C   0  0  1  0  0  0
    0.8469   -7.1245    0.0000 N   0  0
    0.5264   -8.5907    0.0000 C   0  0
   -0.9030   -9.0456    0.0000 O   0  0
    1.6353   -9.6020    0.0000 C   0  0
    1.3148  -11.0682    0.0000 C   0  0
    2.4231  -12.0790    0.0000 S   0  0
    2.2762   -6.6696    0.0000 C   0  0
   -1.6914   -6.5680    0.0000 C   0  0
   -1.8400   -1.1100    0.0000 C   0  0  2  0  0  0
   -2.9500    0.0000    0.0000 O   0  0
   -3.2900   -1.5700    0.0000 C   0  0  2  0  0  0
   -4.5900   -0.8000    0.0000 C   0  0  1  0  0  0
   -4.5900    0.7600    0.0000 C   0  0  1  0  0  0
   -5.9000    1.5100    0.0000 O   0  0
   -5.9000    3.0700    0.0000 C   0  0
   -7.1909    3.8340    0.0000 O   0  0
   -4.5700    3.8000    0.0000 N   0  0
   -3.2500    3.0500    0.0000 C   0  0  2  0  0  0
   -3.2350    4.5499    0.0000 O   0  0
   -3.2700    1.4700    0.0000 C   0  0
   -1.9400    3.7600    0.0000 C   0  0  2  0  0  0
   -1.9360    5.2612    0.0000 O   0  0
   -3.2326    6.0154    0.0000 C   0  0
   -0.6200    3.0100    0.0000 C   0  0
    0.6900    3.7600    0.0000 C   0  0
    0.6963    5.2522    0.0000 C   0  0
    3.3400    3.7500    0.0000 C   0  0
    4.6446    3.0257    0.0000 C   0  0
    4.9500    1.3900    0.0000 C   0  0
    3.7900    0.4000    0.0000 C   0  0
    6.4400    0.9200    0.0000 C   0  0
    6.7800   -0.6400    0.0000 C   0  0
    8.2093   -1.0939    0.0000 O   0  0
    9.3178   -0.0834    0.0000 C   0  0
    2.0624    2.9640    0.0000 C   0  0
   -5.8932   -1.5427    0.0000 C   0  0
   -0.7916   -0.0372    0.0000 C   0  0
    4.2438   -3.7092    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 12 20  1  1
  8 21  1  0
 21 22  1  0
 23 22  1  6
 23 21  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 25  1  0
 30 33  1  0
 33 34  1  6
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42  3  1  0
 41 43  1  0
 43 44  2  0
 44  2  1  0
 44 45  1  0
 45 46  1  0
 39 47  1  0
 24 48  1  6
 21 49  1  6
  4 50  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16312

> <plate>
PLATE 004

> <well>
A10

> <supplier_cmpd_name>
Mertansine

> <ctcr_id>
11576

> <supplier_cmpd_id>
T1992

> <smiles>
Clc1c2N(C(=O)C[C@@H](OC(=O)[C@@H](N(C(=O)CCS)C)C)[C@@]3(O[C@@H]3[C@@H]([C@H]3OC(=O)N[C@](O)(C3)[C@H](OC)/C=C\C=C(\Cc(c2)cc1OC)/C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{T1992,Mertansine}

> <pdid>
PD045748

> <targets>
{tubulin,ADC Cytotoxin,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Antibody-drug Conjugate/ADC Related,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{133640191}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 N   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 N   0  0
   -2.6113    7.5082    0.0000 C   0  0
   -1.3164    8.2655    0.0000 C   0  0
   -1.3247    9.7655    0.0000 C   0  0
   -2.6279   10.5083    0.0000 C   0  0
   -2.6362   12.0083    0.0000 O   0  0
   -3.9227    9.7511    0.0000 C   0  0
   -3.9144    8.2511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16313

> <plate>
PLATE 004

> <well>
A11

> <supplier_cmpd_name>
ABT-751

> <ctcr_id>
2328

> <supplier_cmpd_id>
T1758

> <smiles>
COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2Nc3ccc(O)cc3

> <pd_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{ABT-751,ABT751,"ABT 751",141430-65-1,141430651,"141430 65 1",E-7010,E7010,"E 7010","ABT-751 (E7010)","ABT751 (E7010)","ABT 751 (E7010)",UNII-WDT5V5OB9F,UNIIWDT5V5OB9F,"UNII WDT5V5OB9F",WDT5V5OB9F,CHE
MBL20684,N-(2-((4-HYDROXYPHENYL)AMINO)-3-PYRIDYL)-,N(2((4HYDROXYPHENYL)AMINO)3PYRIDYL),T1758,S1165}

> <pdid>
PD011108

> <targets>
{Microtubule Associated,Autophagy,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Autophagy,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{3035714}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 N   0  0
   -1.8609   -9.7860    0.0000 N   0  0
   -0.9777  -10.9963    0.0000 C   0  0
    0.5147  -10.8373    0.0000 C   0  0
    1.3993  -12.0496    0.0000 C   0  0
    2.8917  -11.8906    0.0000 C   0  0
    3.7777  -13.1010    0.0000 C   0  0
    5.2689  -12.9391    0.0000 C   0  0
    5.8743  -11.5666    0.0000 C   0  0
    4.9884  -10.3562    0.0000 C   0  0
    3.4972  -10.5181    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 27  1  0
 27 14  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16314

> <plate>
PLATE 004

> <well>
B2

> <supplier_cmpd_name>
RGFP 966

> <ctcr_id>
7889

> <supplier_cmpd_id>
T1762

> <smiles>
Nc1cc(F)ccc1NC(=O)\C=C\c2cnn(C\C=C\c3ccccc3)c2

> <pd_targets>
{HDAC3,HDAC2,NCOR2,HDAC1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Loss of MECP2 binding ability to the NCoR/SMRT complex","Regula
tion of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
{HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{RGFP966,1357389-11-7,1357389117,"RGFP 966",RGFP-966,(E)-N-(2-amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,(E)N(2amino4fluorophenyl)3(1cinnamyl1Hpyrazol4yl)acrylamide,1396841-57-8,13
96841578,CHEMBL4078477,C21H19FN4O,"RGFP966 Racemate",GTPL7500,SCHEMBL12497867,SCHEMBL12497871,EX-A229,EXA229,CHEBI:131163,AMY10860,BCP081,S7229}

> <pdid>
PD010387

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{56650312}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -4.0497    4.4250    0.0000 O   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5428    7.0227    0.0000 C   0  0
   -1.7883    8.3192    0.0000 C   0  0
   -0.2883    8.3139    0.0000 C   0  0
    0.4572    7.0123    0.0000 C   0  0
   -0.2973    5.7159    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16315

> <plate>
PLATE 004

> <well>
B3

> <supplier_cmpd_name>
D64131

> <ctcr_id>
11577

> <supplier_cmpd_id>
T1753

> <smiles>
COc1cc2c([nH]c(c2)C(=O)c2ccccc2)cc1

> <pd_targets>
{CYP2C9,CYP3A4,TUBB2B,TSHR,CYP1A2,KMT2A,MEN1,LEF}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Reader,Protease,"Cytochrome P450 family 2","Cytochrome P450 family 3","P
eptide receptor (family A GPCR)","Cytochrome P450 family 1",Bromodomain,"Metallo protease","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 1A","
Metallo protease MAE clan","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Biological oxidations","Metabolism of lipids",Mitotic,"Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediat
ors (SPMs)","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase"
,"Leishmania parasite growth and survival","Uptake and function of anthrax toxins",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite i
nfection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or 
N-dealkylated by CYP1A2","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{D-64131,D64131,74588-78-6,74588786,(5-methoxy-1H-indol-2-yl)-phenylmethanone,(5methoxy1Hindol2yl)phenylmethanone,(5-METHOXY-1H-INDOL-2-YL)PHENYLMETHANONE,(5METHOXY1HINDOL2YL)PHENYLMETHANONE,(5-Methox
y-1H-indol-2-yl)-phenyl-methanone,(5Methoxy1Hindol2yl)phenylmethanone,D-6413,D6413,CHEMBL140220,(5-Methoxy-1H-indol-2-yl)(phenyl)methanone,(5Methoxy1Hindol2yl)(phenyl)methanone,NCGC00025243-01,NCGC000
2524301,Tocris-1643,Tocris1643,5-methoxy-2-,5methoxy2,T1753}

> <pdid>
PD012572

> <targets>
{"Tubulin polymerization"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{3921152}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.3543    7.4758    0.0000 C   0  0
   -6.8231    7.7802    0.0000 C   0  0
   -7.4401    9.1474    0.0000 C   0  0
   -7.5665    6.4774    0.0000 N   0  0
   -6.5572    5.3678    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 S   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -6.4636   -5.2605    0.0000 N   0  0
   -5.1590   -6.0025    0.0000 C   0  0
   -3.8651   -5.2437    0.0000 O   0  0
   -5.1483   -7.5033    0.0000 C   0  0
   -4.3923   -8.7072    0.0000 C   0  0
   -5.8923   -8.7147    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 12  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 24 31  1  0
 31 32  2  0
 32 21  1  0
 19 33  2  0
 33  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16316

> <plate>
PLATE 004

> <well>
B4

> <supplier_cmpd_name>
Tozasertib

> <ctcr_id>
5907

> <supplier_cmpd_id>
T2509

> <smiles>
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2

> <pd_targets>
{MAPKAPK2,NTRK1,MAP4K4,MAP4K1,STK4,AAK1,LYN,SRC,KDR,KIT,PDGFRA,CAMK1,NUAK1,MAP4K3,CHEK1,BRSK1,TYRO3,ROS1,RPS6KA2,CDKL5,TBK1,RIOK2,TAOK1,DDR1,MERTK,MET,TIE1,ABL1,FGFR1,LCK,PRKAA1,CSK,PRPF4B,CDKL2,MAP2K
5,AURKC,FLT3,AURKAIP1,INSR,PRKAA2,CDK16,JAK2,RET,MYLK,IKBKE,STK11,MARK3,AURKA,AURKB,PLK4,ALK,AURKB-A,PAK4,PAK2,MST1R,EIF2AK4,INSRR,NTRK3,EPHA2,EPHA1,TYK2,LIMK1,TESK1,PHKG1,PIP5K1A,MAP3K10,MYLK2,JAK3,N
EK5,PKN1,WEE2,SBK3,MELK,SYK,TNK1,SIK1,BCR,YES1,MAP2K2,CSNK2A1,MAP3K9,RIOK1,MAP3K11,CAMK1D,PAK3,PAK1,LIMK2,EPHA3,STK10,STK26,IGF1R,EPHB1,EPHB4,MYLK4,BTK,TEC,TGFBR1,PKNB,MAPK10,TNIK,PTK2B,DCLK3,MYLK3,CS
NK2A2,FGFR3,MAP3K4,STK24,MAP2K1,SIK2,MAP3K13,FER,PKN2,ABL2,STK3,GAK,ACVR1,BLK,FYN,FLT1,RIOK3,DDR2,ACVRL1,LATS1,LATS2,PRKCQ,PRKD2,FGFR4,FGR,MAP3K12,RIPK1,MINK1,MAP3K3,EPHB6,SRPK3,RIPK4,CDK11A,CSF1R,FRK
,MAP3K19,EPHA4,FGFR2,ITK,CDKL3,ERBB3,SLK,TEK,TAOK3,BMPR2,RPS6KB1,PDGFRB,NTRK2,FES,MAPK14,SRPK1,PAK5,MAP2K6,BMX,MAP4K5,RPS6KA3,MARK2,MARK1,DAPK3,TXK,IRAK3,RPS6KA1,JAK1,PHKG2,STK16,CDK11B,STK25,MARK4,WE
E1,TLK1,MUSK,AXL,CDK19,MAP3K7,LRRK2,NUAK2,BMP2K,PIP4K2B,TAOK2,BMPR1B,ANKK1,ERN1,CDK17,CAMKK1,ULK3,SRPK2,HUNK,EPHA6,EGFR,FLT4,EPHA8,GRK4,LTK,TNK2,NEK7,MAP3K20,MKNK2,MAP3K2,TTK,PAK6,HCK,MAPK7,DLK1,CYP19
A1,MAP4K2,IRAK4,EPHB2,STK17A,P2RY14,PRKCZ,STK38L,PDPK1,CAMK1G}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Kinase,Transferase,"Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 19","Small molecule receptor (fam
ily A GPCR)","CAMK protein kinase group","TK protein kinase group","STE protein kinase group","Other protein kinase group","AGC protein kinase group","CMGC protein kinase group","Atypical protein kina
se group","TKL protein kinase group","Cytochrome P450 family 19A","Nucleotide-like receptor (family A GPCR)","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Trk family","STE protein kina
se STE20 family","Other protein kinase NAK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family"
,"Tyrosine protein kinase Axl family","Tyrosine protein kinase Sev family","AGC protein kinase RSK family","CMGC protein kinase CDKL family","Other protein kinase IKK family","Atypical protein kinase 
RIO family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","T
yrosine protein kinase Csk family","STE protein kinase STE7 family","Other protein kinase AUR family","Tyrosine protein kinase InsR family","CMGC protein kinase CDK family","Tyrosine protein kinase Ja
kA family","Tyrosine protein kinase Ret family","CAMK protein kinase MLCK family","Other protein kinase PLK family","TKL protein kinase STKR family","Other protein kinase PEK family","Tyrosine protein
 kinase Eph family","TKL protein kinase LISK family","CAMK protein kinase PHk family","TKL protein kinase MLK family","Other protein kinase NEK family","AGC protein kinase PKN family","Other protein k
inase WEE family","Other protein kinase NKF1 family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Ack family","Atypical protein kinase BCR family","Other protein kinase CK2 family","T
yrosine protein kinase Tec family","CMGC protein kinase MAPK family","Tyrosine protein kinase Fak family","CAMK protein kinase DCAMK1 family","STE protein kinase STE11 family","Tyrosine protein kinase
 Fer family","AGC protein kinase NDR family","AGC protein kinase PKC family","CAMK protein kinase PKD family","TKL protein kinase RIPK family","CMGC protein kinase SRPK family","Tyrosine protein kinas
e EGFR family","CAMK protein kinase DAPK family","TKL protein kinase IRAK family","Other protein kinase TLK family","Tyrosine protein kinase Musk family","TKL protein kinase LRRK family","Other protei
n kinase CAMKK family","Other protein kinase ULK family","AGC protein kinase GRK family","Tyrosine protein kinase Alk family","Other protein kinase TTK family","Cytochrome P450 19A1","Purine receptor"
,"AGC protein kinase PDK1 subfamily","CAMK protein kinase MAPKAPK subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily","STE protein kinase MST subfamily","CAMK protein kina
se NuaK subfamily","CAMK protein kinase CHK1 subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase RSK subfamily","Atypical protein kinase RIO2 subfamily","STE protein kinase TAO subfami
ly","CAMK protein kinase AMPK subfamily","CMGC protein kinase TAIRE subfamily","CAMK protein kinase LKB subfamily","CAMK protein kinase MARK subfamily","TKL protein kinase STKR Type 1 subfamily","STE 
protein kinase PAKB subfamily","STE protein kinase PAKA subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase LIMK subfamily","TKL protein kinase TESK subfamily","TKL protein kinase MLK
 subfamily","Other protein kinase WEE1","CAMK protein kinase MELK subfamily","CAMK protein kinase QIK subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase SLK subfamily","STE protei
n kinase YSK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase LZK subfamily","TKL protein kinase STKR1","Tyrosine protein kinase SrcA","Atypical protein kinase RIO3 subfamily","AGC p
rotein kinase PKC delta subfamily","STE protein kinase MEKK2","CMGC protein kinase PITSLRE subfamily","TKL protein kinase STKR Type 2 subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase
 p38 subfamily","CMGC protein kinase CDK8 subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase PCTAIRE","Other protein kinase Meta subfamily","AGC protein kinase GRK subfamily","CAMK pr
otein kinase MNK subfamily","CMGC protein kinase ERK5","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","G protein-coupled receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases",CYP11,CYP17,CYP19,"CYP2
0 and CYP21 families","P2Y receptors","MAPK-Activated Protein Kinase (MAPKAPK) family","TK: Tyrosine kinase","STE20 family","Other protein kinases","CAMK1 family","CAMK-like (CAMKL) family","RSK famil
y","Cyclin-dependent kinase-like (CDKL) family","RIO family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE7 family","Cyclin-dependent kinase (CDK) family","Myosin
 Light Chain Kinase (MLCK) family","TKL: Tyrosine kinase-like","Phosphorylase kinase (PHK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Protein kinase N (PKN) fam
ily","Mitogen-activated protein kinases (MAP kinases)","DCAMKL family","STE11 family","NDR family","Protein kinase C (PKC) family","Protein kinase D (PKD) family","SRPK family","Death-associated kinas
e (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","G protein-coupled receptor kinases (GRKs)","PDK1 family","MAPKAPK subfamily","Receptor tyrosine kinases (RT
Ks)","MSN subfamily","KHS subfamily","MST subfamily","NAK family","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","CHK1 subfamily","BRSK subfamily","RSK subfamily","IKK family","RIO2 subfamil
y","TAO subfamily","AMPK subfamily","PRP4 subfamily","Aurora kinase (Aur) family","TAIRE subfamily","LKB subfamily","MARK subfamily","Polo-like kinase (PLK) family","PAKB subfamily","PAKA subfamily","
PEK family","LIM domain kinase (LISK) family","Mixed Lineage Kinase (MLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","WEE family","NKF1 family","MELK subfamily","QIK subfami
ly","Casein kinase 2 (CK2) family","RIO1 subfamily","SLK subfamily","YSK subfamily","Receptor serine/threonine kinase (RSTK) family","JNK subfamily","Numb-associated kinase (NAK) family","RIO3 subfami
ly","Delta subfamily","Receptor interacting protein kinase (RIPK) family","PITSLRE subfamily","STE20 subfamily","p70 subfamily","p38 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family"
,"Tousled-like kinase (TLK) family","CDK8 subfamily","Leucine-rich repeat kinase (LRRK) family","IRE family","CAMKK family","Unc-51-like kinase (ULK) family","HUNK subfamily","GRK4 subfamily","MKN sub
family","TTK family","ERK subfamily","Iota subfamily","Type VII RTKs: Neurotrophin receptor/Trk family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III
 RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XVII RTKs: ROS receptors","Type XVI RTKs: DDR (collagen receptor) family","Type X RTK
s: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Csk family","Type I
I RTKs: Insulin receptor family","Janus kinase (JakA) family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","GCN2 subfamily","Type XIII RTKs: Ephrin receptor fa
mily","LIMK subfamily","TESK subfamily","MLK subfamily","Syk family","Ack family","Tec family","Type I receptor serine/threonine kinases","Fak family","LZK subfamily","Fer family","Type I RTKs: ErbB (
epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","Type IX RTKs: MuSK","TAK1 subfamily","Meta subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cellular responses to external stimuli","Vesicle-mediated transport",Disease,"Neuronal System","Gene expression (Transcription)","DNA Repair","Metabolism of RNA
","Cell Cycle","Extracellular matrix organization",Hemostasis,"Developmental Biology","Metabolism of proteins","Cell-Cell communication",Metabolism,"Circadian Clock","Programmed Cell Death","Organelle
 biogenesis and maintenance","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Cellular responses to stress","Signaling by Hippo","Membrane Trafficking","Infectious disease","Diseases o
f signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","rRNA processing",Mit
otic,"Non-integrin membrane-ECM interactions","Cell surface interactions at the vascular wall","Nervous system development",Translation,"Intracellular signaling by second messengers","Signaling by Rho
 GTPases","Cytokine Signaling in Immune system","Cell junction organization","Metabolism of carbohydrates","Metabolism of lipids",Apoptosis,"Signaling by TGFB family members","Signaling by GPCR","Adap
tive Immune System","MAPK family signaling cascades","MTOR signalling","Cilium Assembly","Cell Cycle Checkpoints","ECM proteoglycans","Signaling by Non-Receptor Tyrosine Kinases","Unfolded Protein Res
ponse (UPR)","Signaling by Hedgehog","Signaling by NOTCH","Biological oxidations","Signaling by Nuclear Receptors","Toll-like Receptor Cascades","Signaling by NTRKs","Cellular Senescence","Clathrin-me
diated endocytosis","Leishmania infection","Signaling by VEGF","Signaling by KIT in disease","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynaptic signal transmission","Generic 
Transcription Pathway","Homology Directed Repair","rRNA processing in the nucleus and cytosol","M Phase","Axon guidance","Signaling by FGFR in disease","HIV Infection","Oncogenic MAPK signaling","Sign
aling by Insulin receptor","Mitochondrial translation","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S transition","RHO GTPase Effectors","Mitotic G2-G2/M phases","Signaling by MST1","Respon
se of EIF2AK4 (GCN2) to amino acid deficiency","Interferon Signaling","Cell-extracellular matrix interactions","Glycogen metabolism","Phospholipid metabolism","Signaling by Interleukins","Neutrophil d
egranulation","Apoptotic execution phase","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by SCF-KIT","trans-Golgi Net
work Vesicle Budding","Signaling by BMP","GPCR downstream signalling","Sphingolipid metabolism","Signaling by FGFR","TCR signaling","MAPK1/MAPK3 signaling","mTORC1-mediated signalling","Caspase activa
tion via extrinsic apoptotic signalling pathway","Fc epsilon receptor (FCERI) signaling","Anchoring of the basal body to the plasma membrane","G2/M Checkpoints","Regulation of lipid metabolism by PPAR
alpha","Signaling by PTK6","IRE1alpha activates chaperones","Hedgehog 'on' state","Signaling by NOTCH1","Phase I - Functionalization of compounds","GPCR ligand binding","ESR-mediated signaling","Toll 
Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","Oxidative Stress Induced Senescence","Cargo recognition for clathrin-mediated endocytosis","Leishmania parasite growth and survival","VEGFA
-VEGFR2 Pathway","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","HDR through Homologous
 Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 4 (TLR4) Cascade","Major pathway of rRNA processing in the nucleolus and cytosol","Mitotic Metaphase and Anaphase","Semaphori
n interactions","Parasite infection","Signaling by FGFR1 in disease","Host Interactions of HIV factors","Signaling by RAS mutants","Insulin receptor signalling cascade","Mitochondrial translation elon
gation","Negative regulation of the PI3K/AKT network","G1 Phase","RET signaling","RHO GTPases activate PAKs","G2/M Transition","Signaling by ROBO receptors","Signaling by NTRK3 (TRKC)","EPH-Ephrin sig
naling","Interferon alpha/beta signaling","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Glycogen breakdown (glycogenolysis)","PI Metabolism","Interleukin-2 fami
ly signaling","RHO GTPases activate PKNs","Apoptotic cleavage of cellular proteins","IGF1R signaling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer"
,"Signaling by FGFR3 in disease","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX1","VEGF ligand-receptor interactions","G alpha (i) signalling events","Sphingolipid de novo b
iosynthesis","Signaling by FGFR4","Interleukin-1 family signaling","Transcriptional Regulation by VENTX","PTEN Regulation","Signaling by FGFR2 in disease","Generation of second messenger molecules","R
AF/MAP kinase cascade","Caspase activation via Dependence Receptors in the absence of ligand","FCERI mediated Ca+2 mobilization","Toll Like Receptor 2 (TLR2) Cascade","Antiviral mechanism by IFN-stimu
lated genes","G2/M DNA damage checkpoint","PPARA activates gene expression","PTK6 promotes HIF1A stabilization","G alpha (q) signalling events","Mitotic Prophase","Activated NOTCH1 Transmits Signal to
 the Nucleus","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Extra-nuclear estrogen signaling","MyD88 cascade initiated on plasma membrane","Signalling to ERKs"
,"Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","Post NMDA receptor acti
vation events","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","MyD88-independent TLR4 cascade","Mitotic Anaphase","Sema4D in semaphorin signaling","Leishmania phagocytosis"
,"FGFR1 mutant receptor activation","The role of Nef in HIV-1 replication and disease pathogenesis","Signaling downstream of RAS mutants","Signalling to ERK5","IRS-mediated signalling",PI5P,"PP2A and 
IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","Centrosome maturation","Activation of RAC1","Activated NTRK3 signals through PI3K","EPHA-mediated growth cone collapse","Regulatio
n of IFNA signaling","Synthesis of PIPs at the plasma membrane","Interleukin-15 signaling","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Ephrin sig
naling","EPHB-mediated forward signaling","IRS-related events triggered by IGF1R","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Interleukin-2 signaling","Signaling by FGFR3 point mutants in cance
r","Role of ABL in ROBO-SLIT signaling","RUNX1 regulates transcription of genes involved in BCR signaling","VEGF binds to VEGFR leading to receptor dimerization","Visual phototransduction","Downstream
 signaling of activated FGFR4","Interleukin-1 signaling","Regulation of PTEN stability and activity","FGFR2 mutant receptor activation","Activation of TRKA receptors","CRMPs in Sema3A signaling","Toll
 Like Receptor TLR6:TLR2 Cascade","ISG15 antiviral mechanism","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Gastrin-CREB signalling pathway via PKC and MAPK","Nuclear Envelope Brea
kdown","Endogenous sterols","Nucleotide-like (purinergic) receptors","Estrogen-stimulated signaling through PRKCZ","MAP kinase activation","Prolonged ERK activation events","FCGR3A-mediated IL10 synth
esis","Signalling to RAS","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signa
ling","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","Nef-mediates down 
modulation of cell surface receptors by recruiting them to clathrin adapters","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centrosome","Nef and signal tra
nsduction","Sema4D induced cell migration and growth-cone collapse","FGFR3 mutant receptor activation","The phototransduction cascade","FRS-mediated FGFR4 signaling","Recruitment of mitotic centrosome
 proteins and complexes","Activated point mutants of FGFR2","NGF-independant TRKA activation","Regulation of TP53 Activity through Acetylation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane",
"EGFR Transactivation by Gastrin","Activation of NIMA Kinases NEK9",NEK6,NEK7,"P2Y receptors","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","AR
MS-mediated activation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","Lo
ss of Nlp from mitotic centrosomes","Frs2-mediated activation","Signaling by activated point mutants of FGFR3",Inactivation,"recovery and regulation of the phototransduction cascade","IKK complex recr
uitment mediated by RIP1","PI5P Regulates TP53 Acetylation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Regulation of TP53 Degradation","CREB phosphorylation","Activation of the AP
-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X68,Tozasertib,639089-54-6,639089546,VX-680,VX680,MK-0457,MK0457,"MK 0457","VX 680","VX-680 (MK-0457,Tozasertib)","VX680 (MK0457,Tozasertib)",UNII-234335M86K,UNII234335M86K,VX-68,VX68,"Tozasertib (VX
-680)","Tozasertib (VX680)",MK-045,MK045,L-001281814,L001281814,CHEMBL572878,936915-58-1,936915581,VX6,234335M86K,"Tozasertib (USAN)","Tozasertib (USAN:INN)","VE 465",T2509,S1048,TOZASERTIB}

> <pdid>
PD003407

> <targets>
{Aurora,ABL,"AURORA KINASES",FLT3,"Aurora Kinase",Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5494449}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 39 44  0  0  1  0            999 V2000
    6.4789   -8.2669    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0  2  0  0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0  2  0  0  0
    1.2827   -8.2489    0.0000 C   0  0
    3.8808   -8.2579    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0007    0.0000 C   0  0
   -6.4940    3.7529    0.0000 C   0  0
   -6.4917    5.2529    0.0000 C   0  0
   -7.7895    6.0049    0.0000 O   0  0
   -5.1914    6.0008    0.0000 C   0  0
   -3.8936    5.2488    0.0000 C   0  0
   -3.8960    3.7488    0.0000 O   0  0
   -2.5927    5.9971    0.0000 N   0  0
   -2.5879    7.4972    0.0000 C   0  0
   -1.2865    8.2430    0.0000 C   0  0
    0.0102    7.4889    0.0000 O   0  0
    0.0054    5.9889    0.0000 C   0  0
   -1.2960    5.2431    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 27  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16317

> <plate>
PLATE 004

> <well>
B5

> <supplier_cmpd_name>
KU-60019

> <ctcr_id>
7152

> <supplier_cmpd_id>
T2474

> <smiles>
C[C@@H]1CN(C[C@H](C)O1)CC(=O)Nc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6

> <pd_targets>
{ATM}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradation of the E3
 ubiquitin ligase COP1"}

> <broad_targets>
{ATM}

> <broad_moa>
{"ATM kinase inhibitor"}

> <synonyms>
{KU-60019,KU60019,925701-49-1,925701491,ku60019,"KU 60019",UNII-IAN358A69K,UNIIIAN358A69K,925701-46-8,925701468,IAN358A69K,CHEMBL2140173,C30H33N3O5S,cc-509,cc509,MLS006011020,GTPL8041,SCHEMBL3681453,A
OB3627,DTXSID00580453,EX-A658,EXA658,BCP02304,ABP000418,BDBM50059640,s1570,AKOS024458015,ZINC100071759,CCG,S1570}

> <pdid>
PD003277

> <targets>
{ATM}

> <classes>
{}

> <pubchem_cids>
{15953870}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    5.5107   -8.7634    0.0000 C   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.1017   -6.1218    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.2459   -8.7488    0.0000 C   0  0
    0.7541   -8.5846    0.0000 C   0  0
   -0.1348   -9.7939    0.0000 C   0  0
    0.4681  -11.1674    0.0000 O   0  0
   -1.6267   -9.6297    0.0000 N   0  0
   -2.5151  -10.8383    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
  4 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16318

> <plate>
PLATE 004

> <well>
B6

> <supplier_cmpd_name>
MC1568

> <ctcr_id>
7138

> <supplier_cmpd_id>
T2023

> <smiles>
Cn1cc(\C=C\C(=O)c2cccc(F)c2)cc1\C=C\C(=O)NO

> <pd_targets>
{HDA106,HD1B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{852475-26-4,852475264,HDAC-IN-1,HDACIN1,"MC 1568",1239610-44-6,1239610446,CHEMBL191089,cc-402,cc402,MLS006011094,SCHEMBL14974121,SCHEMBL14974122,CHEBI:95072,GTPL11121,DTXSID40464187,BCPP000170,ABP000
149,BDBM50166164,MFCD16875423,s1484,ZINC13643576,AKOS024457966,BCP9000898,CCG-267627,CCG267627,T2023,S1484,MC1568}

> <pdid>
PD011171

> <targets>
{HDAC}

> <classes>
{}

> <pubchem_cids>
{11381449}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 20  0  0  0  0            999 V2000
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  3 17  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16319

> <plate>
PLATE 004

> <well>
B7

> <supplier_cmpd_name>
KNK437

> <ctcr_id>
11578

> <supplier_cmpd_id>
T2444

> <smiles>
C1CN(C(=O)/C/1=C/c1cc2c(cc1)OCO2)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KNK437,218924-25-5,218924255,"1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-","1Pyrrolidinecarboxaldehyde, 3(1,3benzodioxol5ylmethylene)2oxo",KNK-437,ZINC7508,"(3E)-3-(1,3-Benz
odioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde","(3E)3(1,3Benzodioxol5ylmethylidene)2oxopyrrolidine1carbaldehyde",3-((2H-1,3((2H1,3-benzodioxol-5-yl)methylidene)-2-oxopyrrolidine-1-carb,3ben
zodioxol5yl)methylidene)2oxopyrrolidine1carb,T2444}

> <pdid>
PD015683

> <targets>
{HSP105,HSP40,HSP72,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46195007}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    6.4921   -0.7549    0.0000 O   0  0
    5.1933   -1.5053    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16320

> <plate>
PLATE 004

> <well>
B8

> <supplier_cmpd_name>
HPOB

> <ctcr_id>
11579

> <supplier_cmpd_id>
T2430

> <smiles>
OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c1ccccc1

> <pd_targets>
{HDAC10,HDAC1,HDAC2,HDAC8,HDAC6,HDAC3,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental Biology","RNA Polymerase II Trans
cription",Mitotic,"Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive 
developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of 
function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","RUNX2 regulates bone development","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through 
Acetylation","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HPOB,1429651-50-2,1429651502,N-hydroxy-4-(2-(N-(2-hydroxyethyl)anilino)-2-oxoethyl)benzamide,Nhydroxy4(2(N(2hydroxyethyl)anilino)2oxoethyl)benzamide,4-((Hydroxyamino)carbonyl)-N-(2-hydroxyethyl)-N-ph
enylbenzeneacetamide,4((Hydroxyamino)carbonyl)N(2hydroxyethyl)Nphenylbenzeneacetamide,N-hydroxy-4-(2-((2-hydroxyethyl)(phenyl)amino)-2-oxoethyl)benzamide,Nhydroxy4(2((2hydroxyethyl)(phenyl)amino)2oxoe
thyl)benzamide,CHEMBL4066043,SCHEMBL14851795,T2430}

> <pdid>
PD017910

> <targets>
{HDAC1,HDAC10,HDAC3,HDAC6,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{71532921}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 34  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16321

> <plate>
PLATE 004

> <well>
B9

> <supplier_cmpd_name>
Rocilinostat

> <ctcr_id>
121

> <supplier_cmpd_id>
T2489

> <smiles>
ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3

> <pd_targets>
{HDAC1,HDAC2,HDAC6,HDAC8,HDAC7,HDAC10,HDAC4,HDAC3,HDAC5,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb","HDAC class IIa"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and s
econd messengers","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Pervasive developmental disorders","Transcriptional Regulation by
 TP53","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Ac
tivity","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through 
Acetylation","RUNX2 regulates osteoblast differentiation","Separation of Sister Chromatids","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{1316214-52-4,1316214524,ACY-1215,ACY1215,Ricolinostat,Rocilinostat,2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide,2(Diphenylamino)N(7(hydroxyamino)7oxoheptyl)pyrimidine5ca
rboxamide,"Rocilinostat (ACY-1215)","Rocilinostat (ACY1215)",UNII-WKT909C62B,UNIIWKT909C62B,ACY-63,ACY63,WKT909C62B,MFCD22666356,2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)-5-,2(Diphenylamino)N
(7(hydroxyamino)7oxoheptyl)5,T2489,S8001}

> <pdid>
PD010271

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{53340666}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.5205    6.1100    0.0000 S   0  0
    2.0570    7.5366    0.0000 C   0  0
    0.5570    7.5366    0.0000 C   0  0
   -0.3247    8.7502    0.0000 Br  0  0
    0.0934    6.1100    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12  7  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16322

> <plate>
PLATE 004

> <well>
B10

> <supplier_cmpd_name>
Lomeguatrib

> <ctcr_id>
5127

> <supplier_cmpd_id>
T2495

> <smiles>
Nc1nc(OCc2scc(Br)c2)c3[nH]cnc3n1

> <pd_targets>
{MGMT}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Damage Reversal","MGMT-mediated DNA damage reversal"}

> <broad_targets>
{MGMT}

> <broad_moa>
{"O6-alkylguanine-DNA alkyltransferase inhibitor"}

> <synonyms>
{ATRIN,Lomeguatrib,192441-08-0,192441080,PaTrin-2,PaTrin2,"PaTrin 2",Lomeguaritrib,6-((4-bromothiophen-2-yl)methoxy)-7H-purin-2-amine,6((4bromothiophen2yl)methoxy)7Hpurin2amine,UNII-S79265T71M,UNIIS79
265T71M,CHEMBL339133,2-Amino-6-((4-bromo-2-thienyl)methoxy)-9H-purine,2Amino6((4bromo2thienyl)methoxy)9Hpurine,"1H-Purin-2-amine, 6-((4-bromo-2-thienyl)methoxy)-","1HPurin2amine, 6((4bromo2thienyl)met
hoxy)",6-((4-b,6((4b,T2495,4359,S8056}

> <pdid>
PD003478

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{3025944}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 21  0  0  0  0            999 V2000
    7.5906    2.5895    0.0000 C   0  0
    6.0996    2.4249    0.0000 C   0  0
    5.2120    3.6341    0.0000 O   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    4.0317    0.7359    0.0000 S   0  0
    5.5609   -2.8279    0.0000 N   0  3
    6.9862   -3.2954    0.0000 O   0  0
    4.4437   -3.8288    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
  7 17  1  0
 17  4  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  18   1  20  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16323

> <plate>
PLATE 004

> <well>
B11

> <supplier_cmpd_name>
P22077

> <ctcr_id>
3786

> <supplier_cmpd_id>
T2424

> <smiles>
CC(=O)c1cc(c(Sc2ccc(F)cc2F)s1)[N+](=O)[O-]

> <pd_targets>
{USP7,USP47}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",Deubiquitination,"Transcriptiona
l Regulation by TP53","Ub-specific processing proteases","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{USP7}

> <broad_moa>
{"ubiquitin specific protease inhibitor"}

> <synonyms>
{1247819-59-5,1247819595,P22077,"P 22077","1-(5-(2,4-Difluoro-phenylsulfanyl)-4-nitro-thiophen-2-yl)-ethanone","1(5(2,4Difluorophenylsulfanyl)4nitrothiophen2yl)ethanone",CHEMBL2159498,"1-(5-(2,4-diflu
orophenyl)sulfanyl-4-nitrothiophen-2-yl)ethanone","1(5(2,4difluorophenyl)sulfanyl4nitrothiophen2yl)ethanone","1-(5-((2,4-Difluorophenyl)thio)-4-nitro-2-thienyl)-ethanone","1(5((2,4Difluorophenyl)thio)
4nitro2thienyl)ethanone",1-(5-(2,1(5(2,T2424,S7133}

> <pdid>
PD010606

> <targets>
{DUB}

> <classes>
{Ubiquitin}

> <pubchem_cids>
{46931953}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -1.3018    3.7547    0.0000 C   0  0
   -0.0012    3.0074    0.0000 C   0  0
   -1.3044    5.2547    0.0000 O   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 C   0  0
   -2.6113    7.5082    0.0000 C   0  0
   -1.3146    8.2640    0.0000 C   0  0
   -1.3177    9.7641    0.0000 C   0  0
   -0.0202   10.5168    0.0000 C   0  0
    1.2804    9.7695    0.0000 N   0  3
    2.5779   10.5222    0.0000 O   0  5
    1.2835    8.2695    0.0000 C   0  0
   -0.0139    7.5168    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16324

> <plate>
PLATE 004

> <well>
C2

> <supplier_cmpd_name>
HMN214

> <ctcr_id>
3513

> <supplier_cmpd_id>
T2438

> <smiles>
COc1ccc(cc1)[S](=O)(=O)N(C(C)=O)c2ccccc2C=Cc3cc[n+]([O-])cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{HMS3654N14,HMS3672K15,AKOS026750486,AK232286,DB-064912,DB064912,FT-0772787,FT0772787,Q27163286,T2438,S1485,HMN214,HMN-214}

> <pdid>
PD003390

> <targets>
{PLK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{54143018}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  5
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1939    3.0097    0.0000 C   0  0
    6.4914    3.7624    0.0000 C   0  0
    6.4883    5.2624    0.0000 C   0  0
    5.1877    6.0097    0.0000 C   0  0
    3.8902    5.2570    0.0000 C   0  0
    5.1846    7.5097    0.0000 Cl  0  0
    5.1970    1.5097    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 16 22  1  0
M  CHG  2   8   1  10  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16325

> <plate>
PLATE 004

> <well>
C3

> <supplier_cmpd_name>
FH535

> <ctcr_id>
11580

> <supplier_cmpd_id>
T2413

> <smiles>
Cc1c(ccc(c1)[N+](=O)[O-])NS(=O)(=O)c1c(ccc(c1)Cl)Cl

> <pd_targets>
{SLC9A3R1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PPARD,PPARG}

> <broad_moa>
{"PPAR receptor antagonist","WNT signaling inhibitor"}

> <synonyms>
{FH535,108409-83-2,108409832,"2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide","2,5dichloroN(2methyl4nitrophenyl)benzenesulfonamide","beta-Catenin/Tcf Inhibitor, FH535","betaCatenin/Tcf Inhi
bitor, FH535",FH-535,"N-(2-Methyl-4-nitrophenyl)-2,5-dichlorobenzenesulfonamide","N(2Methyl4nitrophenyl)2,5dichlorobenzenesulfonamide","FH 535",C13H10Cl2N2O4S,CHEMBL2363137,2,5-dichloro-N-(2-methyl-4-
ni,5dichloroN(2methyl4ni,T2413}

> <pdid>
PD010299

> <targets>
{PPAR¦Ã,PPAR¦Ä,Wnt/¦Â-catenin,PPAR,Wnt,²-catenin}

> <classes>
{Cytoskeletal Signaling,Metabolism,Stem Cells,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{3463933}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 18 20  0  0  1  0            999 V2000
    1.7999   -5.7187    0.0000 C   0  0
    2.5525   -4.4212    0.0000 C   0  0  2  0  0  0
    3.3694   -5.6356    0.0000 C   0  0
    4.7965   -5.1735    0.0000 C   0  0
    4.7981   -3.6735    0.0000 C   0  0
    3.3720   -3.2085    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 N   0  0
   -3.8983   -0.7459    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  2  0
 17  9  1  0
 17 18  1  0
 18  7  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16326

> <plate>
PLATE 004

> <well>
C4

> <supplier_cmpd_name>
Veliparib

> <ctcr_id>
3738

> <supplier_cmpd_id>
T2591

> <smiles>
C[C@@]1(CCCN1)c2[nH]c3cccc(C(N)=O)c3n2

> <pd_targets>
{PARP12,PARP3,PARP10,TNKS2,PARP1,PARP2,TNKS,PARP14,PARP4}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","SARS-CoV Infections","PIP3 activates AKT signaling","Influenza I
nfection","Resolution of Abasic Sites (AP sites)","SARS-CoV-1 Infection","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Translation of structural proteins","Regulation of PTEN stability and activity","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BT88,Veliparib,912444-00-9,912444009,ABT-888,ABT888,"ABT 888","ABT-888 (Veliparib)","ABT888 (Veliparib)",(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo(d)imidazole-4-carboxamide,(R)2(2methylpyrrolidin2yl)1
Hbenzo(d)imidazole4carboxamide,"Veliparib free base",UNII-01O4K0631N,UNII01O4K0631N,2-((2R)-2-Methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide,2((2R)2Methylpyrrolidin2yl)1Hbenzimidazole4carboxami
de,2-((2R)-2,2((2R)2,T2591,S1004,veliparib}

> <pdid>
PD003637

> <targets>
{PARP,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11960529}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 26  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 N   0  0
    6.2815   -1.5087    0.0000 C   0  0
    7.7400   -1.8590    0.0000 C   0  0
    8.7727   -0.7711    0.0000 C   0  0
    8.3468    0.6672    0.0000 C   0  0
    9.3795    1.7552    0.0000 O   0  0
    6.8883    1.0176    0.0000 C   0  0
    5.8557   -0.0704    0.0000 C   0  0
    4.3570   -0.0307    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16  7  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 23 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16327

> <plate>
PLATE 004

> <well>
C5

> <supplier_cmpd_name>
Torkinib

> <ctcr_id>
1626

> <supplier_cmpd_id>
T2414

> <smiles>
CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14

> <pd_targets>
{DYRK1A,PI4KB,PIK3CA,PIK3CG,MTOR,ABL1,EGFR,EPHB4,MAP2K4,BRSK2,CSNK1A1L,CAMK1D,CLK2,EPHA3,FGR,FLT1,FLT3,IRAK4,KIT,MAP2K2,MLST8,RPTOR,MAP2K5,ANKK1,LCK,EPHA5,SIK2,PAK5,NLK,MYO3A,TNK2,BRD4,CSNK2A2,ERBB3,B
MPR1B,CDK8,AXL,BLK,MAP4K1,ABL2,PIM3,BRAF,EPHA6,MKNK1,ACVR2A,MAP3K3,PIK3C2B,MAP2K3,EIF2AK2,GAK,HIPK3,PLK4,BMP2K,HIPK2,STK35,MAP3K20,MAP3K7,PIP4K2C,MAP3K19,CSNK1G1,MAP4K4,MAP3K1,PRKCE,STK10,NTRK2,PLK2,C
DK19,MARK2,STK26,PDGFRA,PIM2,MERTK,PAK4,RPS6KA6,FGFR3,DAPK1,PIM1,STK17B,RET,LRRK2,CAMK2A,EPHA4,EPHA8,EPHB1,EPHB2,LTK,MAP2K1,CSNK1G2,FRK,HCK,LYN,PIK3CD,PLK3,EPHA2,TGFBR2,JAK3,CLK1,CSNK1D,DAPK3,FGFR2,MA
PKAP1,RICTOR,DDR1,ACVR2B,EPHB6,MAP4K2,STK16,ERBB2,TAOK1,PIK3CB,BTK,CDK4,MYO3B,CDK7,TNK1,DAPK2,AAK1,TNIK,MYLK,MAP3K9,AKT3,MKNK2,RIOK2,KDR,SIK3,CHEK2,JAK1,RIPK2,DMPK,STK33,FGFR4,FYN,PTK6,PHKG2,PRKACA,PR
KG2,RPS6KB1,RPS6KA4,FLT4,MINK1,RPS6KA1,PRKCH,CSF1R,CSK,CSNK1A1,GRK7,PAK2,STK32A,GRK1,JAK2,DYRK2,NTRK1,ACVR1B,ACVR1,PIK3C2G,IRAK3,TNNI3K,STK32B,RIPK4,CSNK2A1,HIPK1,STK3,MYLK3,PIP5K1C,SLK,BMPR2,BMX,ROS1
,BMPR1A,CSNK1G3,TTK,TEK,PAK6,RPS6KA3,TAOK2,RPS6KA5,PRKDC,COQ8B,PKNB,CDPK1,DSTYK,SRC,YES1,TYK2,FGFR1,EPHA1,CASK,ALK,BRSK1,CAMKK2,ULK3,IRAK1,TXK,TGFBR1,TESK1,LATS2,MELK,TAOK3,CLK4,HIPK4,SIK1,MAP3K2,COQ8
A,ULK2,PDGFRB,CSNK1E,MAPK14,DDR2,ACVRL1,NUAK2,DCLK3,PASK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Kinase,Transferase,Reader,"Protein Kinase",Bromodomain,"CMGC protein kinase group","Atypical protein kinase group","TK protein kinase group","STE 
protein kinase group","CAMK protein kinase group","CK1 protein kinase group","TKL protein kinase group","Other protein kinase group","AGC protein kinase group","CMGC protein kinase DYRK family","Atypi
cal protein kinase PIKK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Eph family","STE protein kinase STE7 family","CAMK protein kinase CA
MK1 family","CK1 protein kinase CK1 family","CMGC protein kinase CLK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","TKL pro
tein kinase IRAK family","TKL protein kinase RIPK family","STE protein kinase STE20 family","CMGC protein kinase MAPK family","Tyrosine protein kinase Ack family","Other protein kinase CK2 family","TK
L protein kinase STKR family","CMGC protein kinase CDK family","Tyrosine protein kinase Axl family","CAMK protein kinase PIM family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family
","STE protein kinase STE11 family","Other protein kinase PEK family","Other protein kinase NAK family","Other protein kinase PLK family","Other protein kinase NKF4 family","TKL protein kinase MLK fam
ily","AGC protein kinase PKC family","Tyrosine protein kinase Trk family","AGC protein kinase RSK family","Tyrosine protein kinase FGFR family","CAMK protein kinase DAPK family","Tyrosine protein kina
se Ret family","TKL protein kinase LRRK family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Alk family","Tyrosine protein kinase JakA family","Tyrosine protein kinase DDR family","Tyro
sine protein kinase Tec family","CAMK protein kinase MLCK family","AGC protein kinase AKT family","Atypical protein kinase RIO family","CAMK protein kinase RAD53 family","AGC protein kinase DMPK famil
y","CAMK protein kinase unique family","CAMK protein kinase PHk family","AGC protein kinase PKA family","AGC protein kinase PKG family","Tyrosine protein kinase Csk family","AGC protein kinase GRK fam
ily","AGC protein kinase YANK family","Tyrosine protein kinase Sev family","Other protein kinase TTK family","Tyrosine protein kinase Tie family","Atypical protein kinase ABC1 family","Other protein k
inase CAMKK family","Other protein kinase ULK family","TKL protein kinase LISK family","AGC protein kinase NDR family","CAMK protein kinase DCAMK1 family","CMGC protein kinase Dyrk1 subfamily","Atypic
al protein kinase FRAP subfamily","CAMK protein kinase BRSK subfamily","CK1 protein kinase CK1-a","CAMK protein kinase QIK subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase nmo subfa
mily","STE protein kinase NinaC subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase CDK8 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase MNK subfamily","TKL p
rotein kinase STKR Type 2 subfamily","STE protein kinase MEKK2","Other protein kinase PKR","CMGC protein kinase HIPK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase TAK1 subfamily","
STE protein kinase MSN subfamily","AGC protein kinase PKC eta subfamily","STE protein kinase SLK subfamily","Other protein kinase PLK2","CAMK protein kinase MARK subfamily","STE protein kinase YSK sub
family","AGC protein kinase RSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO2 subfamily","AGC protein kinase GEK subfamily","Tyrosine
 protein kinase SrcA","AGC protein kinase p70 subfamily","AGC protein kinase MSK subfamily","AGC protein kinase GRK subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase Dyrk2 subfamily"
,"TKL protein kinase STKR1","TKL protein kinase HH498 subfamily","STE protein kinase MST subfamily","CK1 protein kinase CK1-g","Atypical protein kinase ABC1-A subfamily","Other protein kinase Meta sub
family","TKL protein kinase TESK subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase NuaK subfamily","CAMK protein kinase PASK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases",Atypical,"Receptor kinases","STE
: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","Enzymatic bromodomain-containing proteins","AGC: Containin
g PKA",PKG,"PKC families","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","1-phosphatidylinositol 4-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family
","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TK: Tyrosine kinase","STE7 family","CAMK-like (CAMKL) family","Casein kinase 1 (CK1) family","CAMK1 family","CLK family","TKL: Tyrosi
ne kinase-like","STE20 family","Mitogen-activated protein kinases (MAP kinases)","Bromodomain kinase (BRDK) family","Other protein kinases","Cyclin-dependent kinase (CDK) family","PIM family","MAPK-Ac
tivated Protein Kinase (MAPKAPK) family","STE11 family","Phosphatidylinositol-4-phosphate 3-kinase family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase C 
(PKC) family","RSK family","Death-associated kinase (DAPK) family","CAMK2 family","Myosin Light Chain Kinase (MLCK) family","Akt (Protein kinase B","PKB) family","RIO family","DMPK family","CAMK-uniqu
e family","Phosphorylase kinase (PHK) family","Protein kinase A (PKA) family","Protein kinase G (PKG) family","G protein-coupled receptor kinases (GRKs)","YANK family","Type I PIP kinases (1-phosphati
dylinositol-4-phosphate 5-kinase family)","ABC1 family","CASK family","NDR family","DCAMKL family","Dyrk1 subfamily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases
 (RTKs)","BRSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Receptor interacting protein kinase (RIPK) family","QIK subfamily","PAKB subfamily","nmo subfamily","NinaC subfamily
","Casein kinase 2 (CK2) family","Receptor serine/threonine kinase (RSTK) family","CDK8 subfamily","KHS subfamily","RAF family","MKN subfamily","PEK family","Numb-associated kinase (NAK) family","HIPK
 subfamily","Polo-like kinase (PLK) family","NKF4 family","Mixed Lineage Kinase (MLK) family","STE20 subfamily","MSN subfamily","Eta subfamily","SLK subfamily","MARK subfamily","YSK subfamily","RSK su
bfamily","Leucine-rich repeat kinase (LRRK) family","NAK family","TAO subfamily","CDK4 subfamily","CDK7 subfamily","RIO2 subfamily","CHK1 subfamily","GEK subfamily","p70 subfamily","MSK subfamily","Op
sin/rhodopsin kinases","PAKA subfamily","Dyrk2 subfamily","MST subfamily","TTK family","Other PIKK family kinases","ABC1-B subfamily","Other-unique family","CAMKK family","Unc-51-like kinase (ULK) fam
ily","LIM domain kinase (LISK) family","MELK subfamily","p38 subfamily","NuaK subfamily","PASK subfamily","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIII RTKs: Ep
hrin receptor family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Type I receptor serine
/threonine kinases","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type II receptor serine/threonine kinases","Other PEK family kinases","MLK subfamily","TAK1 subfamily","Type VII RTK
s: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Janus kinase (
JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","Csk family","HH498 subfamily","Type XVII RTKs: ROS receptors","Type XII RTKs: TIE family of angiopoietin receptors","Meta su
bfamily","TESK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Gene expression (Transcription)","Signal Transduction","Developmental Biology","Immune System","Vesicle-mediated transport","Cellular responses to external stimuli","
Programmed Cell Death",Hemostasis,"Neuronal System","Extracellular matrix organization","Metabolism of RNA","Muscle contraction","Cell-Cell communication","Circadian Clock",Mitotic,"Metabolism of lipi
ds","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR","Nervous system development","Innate I
mmune System","Signaling by Receptor Tyrosine Kinases","Signaling by WNT","Intracellular signaling by second messengers","Signaling by TGFB family members","Signaling by NODAL","Cytokine Signaling in 
Immune system","Membrane Trafficking","Cellular responses to stress",Apoptosis,"Cell surface interactions at the vascular wall","Transmission across Chemical Synapses","Signaling by Non-Receptor Tyros
ine Kinases","Non-integrin membrane-ECM interactions","Signaling by Rho GTPases","rRNA processing","Cardiac conduction","Metabolism of carbohydrates","MAPK family signaling cascades","MTOR signalling"
,"Signaling by Hippo","Signaling by Hedgehog","Cell junction organization","Mitotic G1 phase and G1/S transition","Phospholipid metabolism","Signaling by FGFR in disease","Generic Transcription Pathwa
y","Leishmania infection","GPCR downstream signalling","Axon guidance","Toll-like Receptor Cascades","Signaling by VEGF","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by NTR
Ks","HIV Infection","Beta-catenin independent WNT signaling","SARS-CoV Infections","PIP3 activates AKT signaling","Signaling by BMP","Signaling by NOTCH1 in Cancer","Signaling by FGFR","Regulation of 
signaling by NODAL","Signaling by Interleukins","Influenza Infection","trans-Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Cellular Senescence","Fcgamma receptor (FCGR) dependent phagocytos
is","Neutrophil degranulation","Regulation of lipid metabolism by PPARalpha","Apoptotic execution phase","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynaptic signal transmissio
n","Caspase activation via extrinsic apoptotic signalling pathway","FLT3 signaling in disease","Signaling by PTK6","Sphingolipid metabolism","Signaling by TGF-beta Receptor Complex in Cancer","M Phase
","Clathrin-mediated endocytosis","RHO GTPase Effectors","rRNA processing in the nucleus and cytosol","Interferon Signaling","Ion homeostasis","Glycogen metabolism","MAPK1/MAPK3 signaling","mTORC1-med
iated signalling","Oncogenic MAPK signaling","Signaling by WNT in cancer","Cytosolic sensors of pathogen-associated DNA","Hedgehog 'on' state","Fc epsilon receptor (FCERI) signaling","Cell-extracellul
ar matrix interactions","G0 and Early G1","PI Metabolism","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Parasite infection","G alpha (q) signalling events","EPH-Ephrin signalin
g","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Toll Like Receptor 2 (TLR2) Cascade","Drug
 resistance of KIT mutants","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Signaling by ROBO receptors","Ca2+ pathway","Potential therapeutics for SARS","Negative regulation of the PI
3K/AKT network","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","VEGFA-VEGFR2 Pathway","Transcriptional regulation by RUNX1","Signaling by FGFR4","Interleukin-1 family signaling","NS1 Mediated 
Effects on Host Pathways","Golgi Associated Vesicle Biogenesis","G2/M Transition","Toll Like Receptor 4 (TLR4) Cascade","Oxidative Stress Induced Senescence","Role of phospholipids in phagocytosis","P
PARA activates gene expression","Apoptotic cleavage of cellular proteins","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Signaling by FGFR3 in disease","Cas
pase activation via Dependence Receptors in the absence of ligand","Signaling by FLT3 ITD and TKD mutants","RET signaling","PTK6 promotes HIF1A stabilization","Sphingolipid de novo biosynthesis","PTEN
 Regulation",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer","Interleukin-2 family signaling","Signaling by FGFR2 in disease","Semaphorin interactions","Mito
tic Metaphase and Anaphase","G1 Phase","HIV Life Cycle","Cargo recognition for clathrin-mediated endocytosis","RHO GTPases activate PAKs","Major pathway of rRNA processing in the nucleolus and cytosol
","Antiviral mechanism by IFN-stimulated genes","Glycogen breakdown (glycogenolysis)","RAF/MAP kinase cascade","L1CAM interactions","G alpha (z) signalling events","Transcriptional Regulation by VENTX
","Signaling by RAS mutants","Signaling by AMER1 mutants","G alpha (i) signalling events","STING mediated induction of host immune responses","Interferon alpha/beta signaling","FCERI mediated Ca+2 mob
ilization","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Synthesis of PIPs at the Golgi membrane","FGFR1 mutant receptor activation","Synthesis of PIPs at the p
lasma membrane","Regulation of TP53 Activity","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","EPHB-mediated forward signaling","MyD88 cascade initiated on plasma membrane
","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Toll Like 
Receptor TLR6:TLR2 Cascade","Dasatinib-resistant KIT mutants","Signalling to ERKs","Signalling to ERK5","The role of Nef in HIV-1 replication and disease pathogenesis","Activation of RAC1",PI5P,"PP2A 
and IER3 Regulate PI3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Role of ABL in ROBO-SLIT signaling",
"Negative regulation of FGFR4 signaling","Interleukin-1 signaling","Inhibition of PKR","Centrosome maturation","MyD88-independent TLR4 cascade","Activation of TRKA receptors","Imatinib-resistant PDGFR
 mutants","Post NMDA receptor activation events","Signaling by FGFR3 point mutants in cancer","STAT5 activation downstream of FLT3 ITD mutants","Regulation of PTEN stability and activity","Interleukin
 receptor SHC signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Interleukin-15 signaling","FGFR2 mutant receptor activation","Sema4D in semaphorin signaling","Mitotic Anaphase","Cyclin D a
ssociated events in G1","Late Phase of HIV Life Cycle","VEGFR2 mediated cell proliferation","ISG15 antiviral mechanism","Downstream signaling of activated FGFR4","RAS processing","Recycling pathway of
 L1","Signaling downstream of RAS mutants","Truncations of AMER1 destabilize the destruction complex","Visual phototransduction","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","IR
F3-mediated induction of type I IFN","Regulation of IFNA signaling","Assembly and cell surface presentation of NMDA receptors","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Express
ion and Degradation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","MAP kinase activation","FCGR3A-mediated IL10 synthesis","PI3K Cascade","MyD88:MAL(TIRAP) cascade initiated on pla
sma membrane","Prolonged ERK activation events","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","
Spry regulation of FGF signaling","Loss of proteins required for interphase microtubule organization from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Ac
etylation","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FGFR3 mutant receptor a
ctivation","Nef and signal transduction","Activated point mutants of FGFR2","Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids","Transcription of the HIV genome"
,"FRS-mediated FGFR4 signaling","The phototransduction cascade","Signalling to RAS","Signaling by activated point mutants of FGFR1","Activation of AMPK downstream of NMDARs","Regulation of TP53 Degrad
ation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Frs2-mediated activation","Nef Mediated CD4 Down-regulation","ARMS-mediated activation","activated TAK1 m
ediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","PI5P Regulates TP53 Acetylation","RSK activation","Signaling by acti
vated point mutants of FGFR3","Ras activation upon Ca2+ influx through NMDA receptor","HIV Transcription Elongation","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and r
egulation of the phototransduction cascade","p38MAPK events","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Activation of the AP-1 family of transcription factors","Formatio
n of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{MTOR,PASK}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{PP242,1092351-67-1,1092351671,TORKinib,PP-242,"PP 242","Torkinib (PP242)","2-(4-amino-1-isopropyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-1H-indol-5-ol","2(4amino1isopropyl1Hpyrazolo(3,4d)pyrimidin3yl)1Hin
dol5ol",UNII-H5669VNZ7V,UNIIH5669VNZ7V,H5669VNZ7V,CHEBI:90679,2-(4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo(3,2(4Amino1(Propan2Yl)1hPyrazolo(3,4-D)pyrimidin-3-Yl)-1h-Indol-5-O,4D)pyrimidin3Yl)1hIndol5O,T2414
,S2218,Torkinib}

> <pdid>
PD010820

> <targets>
{mTOR,Autophagy,Apoptosis,Mitophagy}

> <classes>
{PI3K/Akt/mTOR,Apoptosis,Autophagy}

> <pubchem_cids>
{135565635}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16328

> <plate>
PLATE 004

> <well>
C6

> <supplier_cmpd_name>
NU7026

> <ctcr_id>
1942

> <supplier_cmpd_id>
T2433

> <smiles>
O=C1C=C(Oc2c1ccc3ccccc23)N4CCOCC4

> <pd_targets>
{RORC,PRKDC,MTOR,PIK3R1,PIK3CA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Kinase,Transferase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase gro
up","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","1F. Retinoic acid-related orphans",Atypical,"Phosphatidylinositol kinases","Lipid modifying kinase
s","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Other PIKK family kinases","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"RNA Polymerase II Transcription","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","
Generic Transcription Pathway","Cytosolic sensors of pathogen-associated DNA","Signaling by FGFR in disease","Transcriptional regulation by RUNX3","STING mediated induction of host immune responses","
Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","RUNX3 Regulates Immune Response and Cell Migration","IRF3-mediated induction of type I IFN","Regulation of TP53 Activity","FGFR1 mu
tant receptor activation","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{PRKDC}

> <broad_moa>
{"DNA dependent protein kinase inhibitor","mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{DJ7RQT66H6,cc-674,cc674,154447-35-5,154447355,NU7026,"NU 7026",NU-7026,"DNA-PK Inhibitor II","DNAPK Inhibitor II",2-(Morpholin-4-yl)-benzo(h)chromen-4-one,2(Morpholin4yl)benzo(h)chromen4one,2-morphol
ino-4H-benzo(h)chromen-4-one,2morpholino4Hbenzo(h)chromen4one,2-morpholin-4-ylbenzo(h)chromen-4-one,2morpholin4ylbenzo(h)chromen4one,LY293646,2-(4-morpholinyl)-4H-naphtho(1,2(4morpholinyl)4Hnaphtho(1,
2-b)pyran-,2b)pyran,T2433,"EMD 260961",2828,260961}

> <pdid>
PD012539

> <targets>
{DNA-PK}

> <classes>
{}

> <pubchem_cids>
{9860529}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 30 34  0  0  0  0            999 V2000
    7.7858   -9.1806    0.0000 N   0  0
    6.3110   -8.9071    0.0000 C   0  0
    5.3370  -10.0479    0.0000 O   0  0
    5.8106   -7.4921    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 20 10  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16329

> <plate>
PLATE 004

> <well>
C7

> <supplier_cmpd_name>
D 4476

> <ctcr_id>
2337

> <supplier_cmpd_id>
T2449

> <smiles>
NC(=O)c1ccc(cc1)c2[nH]c(c3ccccn3)c(n2)c4ccc5OCCOc5c4

> <pd_targets>
{CSNK1A1,CSNK1D,MAPK14,CKA1,CSNK1E,PRKD1,CSNK1G1,CSNK1G2,TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CK1 protein kinase group","CMGC protein kinase group","CAMK protein kinase group","TKL protein kinase group","CK1 protein kinase CK1 family","CMGC protein kinase MAPK 
family","CMGC protein kinase CK subfamily","CAMK protein kinase PKD family","TKL protein kinase STKR family","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor ki
nases","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase D (PKD) family","TKL: Tyrosine kinase-like","p38 subfamily","Receptor serine/threonine kinase (R
STK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Innate Immune System","Metabolism of lipids","Signaling by 
WNT in cancer","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Sphingolipid metabolism","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by AMER1 mutants","G2/M Transition","Toll 
Like Receptor 5 (TLR5) Cascade","Sphingolipid de novo biosynthesis","Loss of Function of SMAD2/3 in Cancer","Truncations of AMER1 destabilize the destruction complex","Centrosome maturation","MyD88 ca
scade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","L
oss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{301836-43-1,301836431,D4476,"CK1 Inhibitor","casein kinase I inhibitor","D 4476",D-4476,"Casein Kinase I Inhibitor, D4476",CHEMBL410456,C23H18N4O3,K00227,MLS006010815,SCHEMBL373737,"InSolution&trade;
 Casein Kinase I Inhibitor, D4476",GTPL5940,SCHEMBL22857113,T2449,"EMD 218696",SY-D4476,2902,218696}

> <pdid>
PD012959

> <targets>
{"Casein Kinase 1",CK1}

> <classes>
{}

> <pubchem_cids>
{6419753}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

  8  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  5
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  5
   11.4000   -0.3754    0.0000 Pt  0  2
    8.9000   -0.3754    0.0000 N   0  0
    6.4000   -0.3754    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  3   1  -1   5  -1   6   2
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16330

> <plate>
PLATE 004

> <well>
C8

> <supplier_cmpd_name>
Nedaplatin

> <ctcr_id>
11199

> <supplier_cmpd_id>
T2410

> <smiles>
[O-]CC(=O)[O-].[Pt+2].N.N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nedaplatin,95734-82-0,95734820,UNII-8UQ3W6JXAN,UNII8UQ3W6JXAN,"(GLYCOLATO-O,O')DIAMMINE PLATINUM(II)","(GLYCOLATOO,O')DIAMMINE PLATINUM(II)",8UQ3W6JXAN,(SP-4-3)-Diammine(2-(hydroxy-|EO)acetato(2-)-|E
O)platinum,(SP43)Diammine(2(hydroxy|EO)acetato(2)|EO)platinum,azane;2-oxidoacetate;platinum(2+),azane;2oxidoacetate;platinum(2+),MFCD00866374,AK546896,AS-14828,AS14828,AB0073095,33951-EP2272827A1,3395
1EP2272827A1,3395,T2410}

> <pdid>

> <targets>
{"DNA synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9796440}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    3.1284    1.5817    0.0000 C   0  0
    4.2506    0.5865    0.0000 C   0  0
    5.6735    1.0612    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5048    0.0000 S   0  0
   -1.2776   -8.2499    0.0000 C   0  0
   -3.8755   -8.2601    0.0000 O   0  0
   -2.5736   -9.0048    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 14 26  2  0
 26 10  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16331

> <plate>
PLATE 004

> <well>
C9

> <supplier_cmpd_name>
AZD5438

> <ctcr_id>
3657

> <supplier_cmpd_id>
T2506

> <smiles>
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2

> <pd_targets>
{CCNT1,KCNH2,CDK1,CCNA2,CCND3,CDK4,CDK9,CCNE1,CDK2,CCNB1,CDK10,CDK11B,CDK12,CDK13,CDK14,CDK15,CDK16,CDK17,CDK18,CDK19,CDK20,CDK3,CDK5,CDK6,CDK7,CDK8}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel",Enzyme,"Voltage-gated ion channel",Kinase,"Potassium channels","Protein Kinase","Voltage-gated potassium channel","CMGC protein kinase group","CMGC protein kin
ase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Potassium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated potassium channels","Cyclin-dependent ki
nase (CDK) family","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Muscle contraction","Cell Cycle","Gene expression (Transcription)","Infectious disease","Cardiac conduction",Mitotic,"RNA Polymerase II Transcription","HIV Infection","Phase 3 - rapid repola
risation","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","M Phase","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 P
hase","G1/S Transition","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Late Phase of HIV Life Cycle","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protei
ns","Cyclin D associated events in G1","Cyclin E associated events during G1/S transition","Regulation of TP53 Activity","Mitotic Anaphase","Transcription of the HIV genome","APC/C:Cdc20 mediated degr
adation of mitotic proteins","Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes","Regulation of TP53 Expression and Degradation","Nuclear Envelope (NE) Reassemb
ly","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Initiation of Nuclear Env
elope (NE) Reformation","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{602306-29-6,602306296,AZD5438,"AZD 5438",AZD-5438,CHEMBL488436,UNII-276Z913G29,UNII276Z913G29,MMV676604,276Z913G29,C18H21N5O2S,PubChem19336,cc-215,cc215,MLS006011033,GTPL8473,SCHEMBL5092360,CHEBI:914
19,AMY2766,AOB2219,EX-A069,EXA069,BCPP000368,HMS3295K15,HMS3656B05,HMS3750K15,ACT06825,T2506,S2621}

> <pdid>
PD010916

> <targets>
{CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{16747683}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -6.5072   -5.2269    0.0000 C   0  0
   -7.8115   -5.9679    0.0000 C   0  0
   -9.1053   -5.2089    0.0000 C   0  0
   -9.0949   -3.7089    0.0000 C   0  0
   -7.7907   -2.9679    0.0000 C   0  0
   -7.7772   -1.4672    0.0000 N   0  0
   -6.4713   -0.7276    0.0000 C   0  0
   -6.3180    0.7517    0.0000 S   0  0
   -4.8476    1.0483    0.0000 C   0  0
   -4.1112   -0.2584    0.0000 C   0  0
   -5.1264   -1.3627    0.0000 N   0  0
   -6.4969   -3.7269    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 22 29  2  0
 29 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16332

> <plate>
PLATE 004

> <well>
C10

> <supplier_cmpd_name>
MK8745

> <ctcr_id>
5130

> <supplier_cmpd_id>
T2471

> <smiles>
Fc1c(Cl)cccc1C(=O)N2CCN(CC2)Cc3cccc(Nc4sccn4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{K874,MK-8745,MK8745,885325-71-3,885325713,C20H19ClFN5OS,SCHEMBL1704218,CHEMBL4303177,HMS3652J20,AOB87140,EX-A1113,EXA1113,2550AH,MFCD28009367,s7065,ZINC38226036,AKOS026750501,CCG-269026,CCG269026,CS-
5664,CS5664,NCGC00386315-02,NCGC0038631502,DA-40867,DA40867,HY-13819,HY13819,A8807,FT-0700500,FT0700500,SW219458-1,SW2194581,T2471,S7065}

> <pdid>
PD010636

> <targets>
{Apoptosis,Aurora Kinase}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11676373}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 N   0  0
    2.8629   -6.1484    0.0000 C   0  0
    4.1386   -6.9360    0.0000 N   0  0
    5.2822   -5.9653    0.0000 C   0  0
    4.7125   -4.5777    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18 10  1  0
  9 19  1  0
 19  2  1  0
 19  6  2  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16333

> <plate>
PLATE 004

> <well>
C11

> <supplier_cmpd_name>
PP121

> <ctcr_id>
6342

> <supplier_cmpd_id>
T2415

> <smiles>
Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5

> <pd_targets>
{CSF1R,PIK3CD,PDGFRA,PIK3CB,ABL1,EPHB4,MARK3,JAK2,PAK4,PRKACA,PRKD3,BCR,DAPK3,MTOR,HCK,KDR,LTK,MAP2K2,MAPK14,ROCK2,FYN,LCK,MAP4K2,MST1R,PI4KB,PIK3CG,MAPK8,PIK3CA,EGFR,LIMK1,CDK5,ACVR1,CLK4,ATR,PDGFRB,
PRKDC,SRC,FLT1,GSK3A,MAP4K4,MAP4K5,ROCK1,IKBKE,ALK,IGF1R,MAP2K1,TYRO3,LRRK2,RET,BTK,TNK2,PTK2,PRKCQ,PRKAA1,FGFR1,CLK2,CSNK1A1,TAOK1,MAPK9,CDK8}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","Atypical protein kinase group","CMGC protein ki
nase group","TKL protein kinase group","Other protein kinase group","CK1 protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Eph 
family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase JakA family","STE protein kinase STE20 family","AGC protein kinase PKA family","CAMK protein kinase PKD family","Atypical protein ki
nase BCR family","CAMK protein kinase DAPK family","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Alk family
","STE protein kinase STE7 family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","Tyrosine protein kinase Met family","Tyrosine protein kinase EGFR family","TKL protein kinase LIS
K family","CMGC protein kinase CDK family","TKL protein kinase STKR family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Tyrosine protein ki
nase Axl family","TKL protein kinase LRRK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Fak family","A
GC protein kinase PKC family","Tyrosine protein kinase FGFR family","CK1 protein kinase CK1 family","CAMK protein kinase MARK subfamily","STE protein kinase PAKB subfamily","Atypical protein kinase FR
AP subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase ROCK subfamily","Tyrosine protein kinase SrcA","STE protein kinase KHS subfamily","CMGC protein kinase JNK subfamily","TKL protein
 kinase LIMK subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase STKR1","STE protein kinase MSN subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase PKC delta subf
amily","CAMK protein kinase AMPK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","Lipid modifying kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","St
erile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","TK: Tyrosine kinase",Phosphatidylinositol-4,"5-
bisphosphate 3-kinase family","CAMK-like (CAMKL) family","STE20 family","Protein kinase A (PKA) family","Protein kinase D (PKD) family","Death-associated kinase (DAPK) family","Phosphatidyl inositol 3
' kinase-related kinases (PIKK) family","STE7 family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","1-phosphatidylinositol 4-kinase family","TKL: Tyrosine kinase-like","Cyclin-depen
dent kinase (CDK) family","CLK family","Glycogen synthase kinase (GSK) family","Other protein kinases","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","Receptor tyrosine kinases (RTKs)"
,"Non-receptor tyrosine kinases (nRTKs)","MARK subfamily","PAKB subfamily","FRAP subfamily","p38 subfamily","Rho kinase","KHS subfamily","JNK subfamily","LIM domain kinase (LISK) family","CDK5 subfami
ly","Receptor serine/threonine kinase (RSTK) family","ATR subfamily","Other PIKK family kinases","GSK subfamily","MSN subfamily","IKK family","Leucine-rich repeat kinase (LRRK) family","Delta subfamil
y","AMPK subfamily","TAO subfamily","CDK8 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type XIII RTKs: Ephrin receptor family","Janus kinase (JakA) family","Src fami
ly","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor fam
ily","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Type I receptor serine/threonine kinases","Type II RTKs: Insulin receptor family","Type XI RTKs: TAM (TYRO3-","AXL-
 and MER-TK) receptor family","Type XIV RTKs: RET","Tec family","Ack family","Fak family","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","Developmental Biology","Cell Cycle",Metabolism,"Programmed Cell Death","DNA Repair","Cellular responses to external st
imuli","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinase
s","Infectious disease","Nervous system development",Mitotic,"Metabolism of lipids",Apoptosis,"Innate Immune System","Signaling by GPCR","DNA Double-Strand Break Repair","Intracellular signaling by se
cond messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Interleukins","Signaling by PDGFR in disease","Signaling by I
nsulin receptor","Leishmania infection","Axon guidance","Oncogenic MAPK signaling","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Sphingolipid metabolism","Caspase activation via ext
rinsic apoptotic signalling pathway","HIV Infection","Signaling by VEGF","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by MST1","Phospholipid metabolism","Signaling by FGFR in disease"
,"GPCR downstream signalling","Homology Directed Repair","PIP3 activates AKT signaling","Cytosolic sensors of pathogen-associated DNA","SARS-CoV Infections","Cellular Senescence","Signaling by Type 1 
Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by PTK6","Signaling by WNT in cancer","M Phase","Signaling by NOTCH1 in Cancer","Transcriptional Regulation by VENTX",Interleukin-3,"Interleuk
in-5 and GM-CSF signaling","Drug resistance of PDGFR mutants","Insulin receptor signalling cascade","Parasite infection","EPH-Ephrin signaling","Signaling by RAS mutants","G1 Phase","Signaling by ROBO
 receptors","G2/M Transition","Sphingolipid de novo biosynthesis","Caspase activation via Dependence Receptors in the absence of ligand","Transcriptional Regulation by TP53","Host Interactions of HIV 
factors","VEGFA-VEGFR2 Pathway","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","PI Metabolism","Signaling by FGFR1 in disease","G alpha (q) signalling even
ts","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Negative regulation of the PI3K/AKT network","STING mediated induction of host immune responses","VEGF ligand-recepto
r interactions","SARS-CoV-1 Infection","Oxidative Stress Induced Senescence","Toll Like Receptor 4 (TLR4) Cascade","IGF1R signaling cascade","PTK6 promotes HIF1A stabilization","RET signaling","G alph
a (i) signalling events","Signaling by AMER1 mutants","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Interleukin receptor SHC signaling","Imatinib-resistant P
DGFR mutants","IRS-mediated signalling","Leishmania phagocytosis","EPHB-mediated forward signaling","Signaling downstream of RAS mutants","Cyclin D associated events in G1","Activation of RAC1","Centr
osome maturation","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","Signalling to ERKs","MyD88 cascade initiated on pl
asma membrane","Sema4D in semaphorin signaling","Synthesis of PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Gastrin-CREB signalling pathway
 via PKC and MAPK","HDR through Homologous Recombination (HRR)",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","IRF3-mediated induction of type I IFN","VEGF binds to VEGFR leading to receptor dimeri
zation","SARS-CoV-1 Genome Replication and Transcription","MyD88-independent TLR4 cascade","IRS-related events triggered by IGF1R","Visual phototransduction","Truncations of AMER1 destabilize the dest
ruction complex","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","PI3K Cascade","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organi
zation from the centrosome","Regulation of TP53 Expression and Degradation","Nef and signal transduction","Prolonged ERK activation events","MAP kinase activation","Sema4D induced cell migration and g
rowth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signaling by cytosolic FGFR1 fusion mutants","EGFR Transactivation by Gastrin","R
egulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","Signalling to RAS","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","The 
phototransduction cascade","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","Frs2-mediated acti
vation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Presynaptic phase of homologous DNA pairing and strand exchange","p38MAPK events","Activation of IRF3
/IRF7 mediated by TBK1/IKK epsilon",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,EGFR,HCK,KDR,MTOR,PDGFRA,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC,SRC}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{PP121,1092788-83-4,1092788834,PP-121,"PP 121",CHEMBL1081312,UNII-5B9VB06146,UNII5B9VB06146,CHEBI:50915,5B9VB06146,KS1,Kinome_2001,Kinome2001,Kinome-2001,"Kinome 2001",B2172,cc-496,cc496,MLS006010957,
pp121/pp-121,pp121/pp121,GTPL8013,SCHEMBL12265009,AOB4424,DTXSID00648002,HMS3656D05,BCP02256,C17H17N7,EX-A2139,EXA2139,ABP000938,BDBM503136,T2415,S2622,Pp121}

> <pdid>
PD005215

> <targets>
{DNA-PK,mTOR,PDGF,"PI3K AND TKI",Apoptosis,PDGFR,Src,VEGFR}

> <classes>
{Apoptosis,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24905142}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 35 39  0  0  0  0            999 V2000
    8.9915   -3.7089    0.0000 Cl  0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    1.2413   -5.3885    0.0000 C   0  0
    0.2394   -6.5048    0.0000 N   0  0
   -1.2255   -6.8179    0.0000 C   0  0
   -2.3421   -5.8189    0.0000 C   0  0
   -3.7683   -6.2863    0.0000 N   0  0
   -4.8877   -5.2877    0.0000 C   0  0
   -6.3121   -5.7577    0.0000 C   0  0
   -6.6173   -7.2264    0.0000 N   0  0
   -5.4980   -8.2250    0.0000 C   0  0
   -4.0736   -7.7550    0.0000 C   0  0
   -1.3800   -8.3099    0.0000 C   0  0
   -0.0087   -8.9179    0.0000 S   0  0
    0.9914   -7.8027    0.0000 C   0  0
    2.4581   -7.4885    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 25 11  1  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 34 35  2  0
 35 26  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16334

> <plate>
PLATE 004

> <well>
D2

> <supplier_cmpd_name>
SRT1720

> <ctcr_id>
350

> <supplier_cmpd_id>
T2412

> <smiles>
Cl.O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5

> <pd_targets>
{SIRT2,SIRT1,SIRT3,SLC6A2,ADRA2A,CHRM2,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Transporter,"Membrane receptor",Eraser,"Electrochemical transporter","Family A G protein-coupled receptor","Histone deacetylase","SLC superfamily of solute carriers","Small mol
ecule receptor (family A GPCR)","HDAC class III","SLC06 neurotransmitter transporter family","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","SLC superfamily of solute carriers","G protein-coupled receptors","3.5.1.- Histone deacetylases (HDACs)","SLC6 neurotransmitter transport
er family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Disorders of transmembrane transporters","Signaling by GPCR","M Phase","Generic
 Transcription Pathway","SLC transporter disorders","GPCR ligand binding","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A
/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Amine l
igand-binding receptors","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT activator"}

> <synonyms>
{1001645-58-4,1001645584,SRT1720,"SRT1720 HCl","SRT 1720 Hydrochloride","SRT 1720 (Hydrochloride)","SRT1720 xHydrochloride","SRT1720 Hydrochloride","SRT-1720 xhydrochloride","SRT1720 xhydrochloride",c
c-265,cc265,MLS006011149,"SRT 1720 HCl",QCR-61,QCR61,SCHEMBL16372055,DTXSID80649411,BCP01774,SRT,T5124,T2412,S1129,"SRT 1720 dihydrochloride(925434-55-5(free base))"}

> <pdid>
PD050847

> <targets>
{Sirtuin}

> <classes>
{Epigenetics}

> <pubchem_cids>
{25232708}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.2989  -12.7506    0.0000 N   0  0
    1.2989  -14.2506    0.0000 C   0  0
   -0.0001  -15.0006    0.0000 C   0  0
   -1.2992  -14.2507    0.0000 C   0  0
   -1.2992  -12.7507    0.0000 N   0  0
   -2.5988  -15.0010    0.0000 C   0  0
   -2.6013  -16.5011    0.0000 C   0  0
   -3.9015  -17.2490    0.0000 C   0  0
   -5.1994  -16.4970    0.0000 C   0  0
   -5.1970  -14.9970    0.0000 N   0  0
   -3.8968  -14.2490    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 14 29  1  0
 29 30  2  0
 30 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16335

> <plate>
PLATE 004

> <well>
D3

> <supplier_cmpd_name>
Mocetinostat

> <ctcr_id>
5444

> <supplier_cmpd_id>
T2512

> <smiles>
Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2

> <pd_targets>
{HDAC1,HDAC2,HDAC3,HDAC8,NCOR2,HDAC11,HDAC6,CYP3A4,NCOR1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,"Cytochrome P450","Histone deacetylase","Cytochrome P450 family 3","HDAC class I","HDAC class IV","HDAC class IIb","Cytochrome P450 family 3A","Cytochrome P450 3A
4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","3.5.1.- Histone deacetylases (HDACs)","CYP3 family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle",Metabolism,"Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor rece
ptors and second messengers","Metabolism of lipids","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized pro
resolving mediators (SPMs)","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcript
ional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Do
main Mutants","RUNX2 regulates bone development","Biosynthesis of maresins","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability 
to the NCoR/SMRT complex","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HDAC1,HDAC11,HDAC2,HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Mocetinostat,726169-73-9,726169739,MGCD0103,MGCD-0103,"MGCD 0103","Mocetinostat (MGCD0103)",N-(2-aminophenyl)-4-(((4-pyridin-3-ylpyrimidin-2-yl)amino)methyl)benzamide,N(2aminophenyl)4(((4pyridin3ylpy
rimidin2yl)amino)methyl)benzamide,UNII-A6GWB8T96J,UNIIA6GWB8T96J,"MG 0103","Mocetinostat (MGCD0103, MG0103)",A6GWB8T96J,"Mocetinostat (MGC",T2512,S1122}

> <pdid>
PD011124

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9865515}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 14 15  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16336

> <plate>
PLATE 004

> <well>
D4

> <supplier_cmpd_name>
Tegafur

> <ctcr_id>
735

> <supplier_cmpd_id>
T1378

> <smiles>
FC1=CN([C@H]2CCCO2)C(=O)NC1=O

> <pd_targets>
{RORC,MAPT,LMNA,AMPC,TYMS}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 g
roup F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","2.1.1.- Methyltransferases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"Generic Transcription Pathway","Neurotransmitter re
ceptors and postsynaptic signal transmission","M Phase","Mitotic G1 phase and G1/S transition","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Mitotic Met
aphase and Anaphase","G1/S Transition","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Mitotic Anaphase","G1/S-Specific Transcription","Activation of AMPK 
downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{(R)-Tegafur,(R)Tegafur,37076-68-9,37076689,UNII-5317337V7V,UNII5317337V7V,CHEMBL235993,NSC148958,5317337V7V,"2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-","2,4(1H,3H)Pyrimidin
edione, 5fluoro1(tetrahydro2furanyl), (R)",(R)-Ftorafur,(R)Ftorafur,"Ftorafur, (R)-","Ftorafur, (R)","Tegafur, (R)-","Tegafur, (R)",C8H9FN2O3,5-fluoro-1-((2R)-2-oxolanyl)pyrimidine-2,5fluoro1((2R)2oxo
lanyl)pyrimidine2,T1378,"NSC 148958",Tegafur,"FT 207"}

> <pdid>
PD002985

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{288216}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1944   -3.0088    0.0000 C   0  0
    6.4947   -2.2611    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    6.4900   -5.2665    0.0000 C   0  0
    7.7869   -6.0202    0.0000 F   0  0
    6.4947   -3.7665    0.0000 F   0  0
    7.7913   -4.5204    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  2 11  2  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16337

> <plate>
PLATE 004

> <well>
D5

> <supplier_cmpd_name>
SL-327

> <ctcr_id>
7690

> <supplier_cmpd_id>
T2708

> <smiles>
N\C(Sc1ccc(N)cc1)=C(C#N)/c2ccccc2C(F)(F)F

> <pd_targets>
{MAP2K2,RORC,HSD17B10,JUN,MAPK1,CYP3A4,MAPT,ALOX15,FTL,ALDH1A1,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Unclassified protein","Epigenetic regulator",Kinase,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Reader,"Protein Kinase","Nuclear hormo
ne receptor subfamily 1","Cytochrome P450 family 3",Bromodomain,"STE protein kinase group","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","STE p
rotein kinase STE7 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1F. Retinoic acid-re
lated orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"STE7 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,"Immune System","Neuronal System","Vesicle-mediated transport","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcrip
tion","Metabolism of amino acids and derivatives","Innate Immune System","Metabolism of lipids","Transmission across Chemical Synapses","Membrane Trafficking","Biological oxidations","Signaling by NTR
Ks","Generic Transcription Pathway","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and pos
tsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX3","Toll Like Receptor 5 
(TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","
Signalling to ERKs","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Biosynthesis of
 DPAn-3 SPMs","Prolonged ERK activation events","MAP kinase activation","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and res
olvins","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SL327,305350-87-2,305350872,"305350 87 2",SL-327,"SL 327","MEK1/2 Inhibitor",C16H12F3N3S,MFCD06411432,K00090,SCHEMBL570317,SCHEMBL570318,GTPL6008,CHEBI:92211,AOB5954,DTXSID90429549,HMS3229K18,HMS3414
M21,HMS3678M21,HMS3884G03,BCP05310,EX-A1069,EXA1069,EXA106,"EMD 444939",1969,444939}

> <pdid>
PD011155

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{9549284}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5944   -6.0070    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16338

> <plate>
PLATE 004

> <well>
D6

> <supplier_cmpd_name>
BG45

> <ctcr_id>
11581

> <supplier_cmpd_id>
T2294

> <smiles>
N(C(=O)c1nccnc1)c1ccccc1N

> <pd_targets>
{HDAC3,HDAC1,HDAC2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss o
f MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BG45,926259-99-6,926259996,N-(2-aminophenyl)pyrazine-2-carboxamide,N(2aminophenyl)pyrazine2carboxamide,BG-45,N-(2-Aminophenyl)-2-pyrazinecarboxamide,N(2Aminophenyl)2pyrazinecarboxamide,UNII-12P6IK4ZU
X,UNII12P6IK4ZUX,12P6IK4ZUX,CHEMBL4283263,"BG45, HDAC3 Inhibitor",SCHEMBL18064956,AOB4907,SYN5062,CHEBI:125522,BCP15990,BDBM50470567,MFCD09046162,s7,T2294}

> <pdid>
PD012417

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC6}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{16773791}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 28  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 18  1  0
 25 26  2  0
 26  7  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16339

> <plate>
PLATE 004

> <well>
D7

> <supplier_cmpd_name>
Roscovitine

> <ctcr_id>
1691

> <supplier_cmpd_id>
T2095

> <smiles>
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1

> <pd_targets>
{LMNA,CCNE1,CDK2,CCNH,CDK7,MNAT1,CCNB1,CDK1,CCNA1,CCNA2,MAPK1,DYRK1B,GMNN,CLK1,DYRK1A,CDK5,CDK5R1,GSK3-BETA,GSK3A,CCNT1,CDK9,RPS6KA2,CSNK1G2,CCND1,CDK4,CCNE2,MAPK3,CSNK1D,CSNK1A1,CDK6,CDK16,CLK2,CSNK1
E,GSK3B,SMN1,CLK4,CCNB2,CCNB3,CSNK1G3,DYRK2,CSNK1G1,SYN1,THRB,PMP22,PAK4,ALK,TTK,CACNA1C,CACNA1B,SRPK1,HIPK4,CYP2D6,CYP1A2,NFKB1,HIF1A,CHRM1,CYP3A4,CYP2C9,TSHR}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Unclassified protein","Epigenetic regulator","Other cytosolic protein","Transcription factor","Ion channel",Kinase,Reader,"Nuclear receptor","Voltage-gated ion channel
","Protein Kinase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","CMGC protein kinase group","AGC protein kinase group","CK1 protein k
inase group","Tudor domain","Nuclear hormone receptor subfamily 1 group A","STE protein kinase group","TKL protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","CMGC pro
tein kinase MAPK family","CMGC protein kinase DYRK family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","AGC protein kinase RSK family","CK1 protein kinase CK1 family","Nuclear ho
rmone receptor subfamily 1 group A member 2","STE protein kinase STE20 family","TKL protein kinase STKR family","Other protein kinase TTK family","CMGC protein kinase CDC2 subfamily","CMGC protein kin
ase CDK7 subfamily","CMGC protein kinase ERK1","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily","AGC protein kinase RSK subfamily","CMGC 
protein kinase TAIRE subfamily","CK1 protein kinase CK1-g","CMGC protein kinase Dyrk2 subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase SRP
K family","CMGC protein kinase HIPK subfamily","Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P4
50 family 2C","Glycohormone receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Catalytic receptors","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","CK1: Casein kinase 1","1A. Thyroid hormone receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","Voltage-gated calcium channels"
,"Cyclin-dependent kinase (CDK) family","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CLK family","RSK family","Case
in kinase 1 (CK1) family","STE20 family","TK: Tyrosine kinase","Other protein kinases","CDK1 subfamily","ERK subfamily","Dyrk1 subfamily","CDK5 subfamily","RSK subfamily","CDK9 subfamily","TAIRE subfa
mily","CDK4 subfamily","Dyrk2 subfamily","CDK7 subfamily","PAKB subfamily","Receptor tyrosine kinases (RTKs)","TTK family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","SRPK family
","HIPK subfamily","Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (muscarinic)","CYP3 family","Glycoprotein hormone rece
ptors"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Immune System",Metabolism,Disease,"Metabolism of RNA","Neuronal System","Metabolism of proteins","Developmental Biology",Mitotic,"RNA Polymerase II Tra
nscription","Innate Immune System","Metabolism of lipids","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of non-coding RNA","Transm
ission across Chemical Synapses","Post-translational protein modification","Nervous system development","M Phase","Generic Transcription Pathway","Toll-like Receptor Cascades","Mitotic G1 phase and G1
/S transition","Sphingolipid metabolism","HIV Infection","Mitotic G2-G2/M phases","Signaling by WNT in cancer","snRNP Assembly","Regulation of mitotic cell cycle","Neurotransmitter release cycle",SUMO
ylation,"EGR2 and SOX10-mediated initiation of Schwann cell myelination","Axon guidance","Presynaptic depolarization and calcium channel opening","Mitotic Metaphase and Anaphase","Transcriptional Regu
lation by TP53","Toll Like Receptor 5 (TLR5) Cascade","G1/S Transition","G0 and Early G1","Sphingolipid de novo biosynthesis","HIV Life Cycle","G2/M Transition","Signaling by AMER1 mutants","APC/C-med
iated degradation of cell cycle proteins","G1 Phase","Dopamine Neurotransmitter Release Cycle","SUMO E3 ligases SUMOylate target proteins","Signaling by ROBO receptors","NCAM signaling for neurite out
-growth","Mitotic Anaphase","Regulation of TP53 Activity","MyD88 cascade initiated on plasma membrane","Activation of the pre-replicative complex","Late Phase of HIV Life Cycle","Centrosome maturation
","Truncations of AMER1 destabilize the destruction complex","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SUMOylation of intracell
ular receptors","Activation of RAC1","NCAM1 interactions","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","MAP kinase activation","Regulation of TP53 Activity throug
h Phosphorylation","Transcription of the HIV genome","Loss of proteins required for interphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degradation of mitotic proteins","Ini
tiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","HIV Transcription Elongation","Loss of Nlp from mitotic centrosom
es","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","ERK/MAPK targets","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript
","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Cellular responses to external stimuli","Signal Transducti
on","Biological oxidations","Cytokine Signaling in Immune system","Cellular responses to stress","Signaling by GPCR","Phase I - Functionalization of compounds","Signaling by Interleukins","Cellular re
sponse to hypoxia","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signali
ng","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenob
iotics,"Interleukin-1 signaling","Amine ligand-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Aromatic amines ca
n be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammator
y cytokines production"}

> <broad_targets>
{CDK2,CDK9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{roscovitine,Seliciclib,186692-46-6,186692466,R-Roscovitine,RRoscovitine,(R)-roscovitine,(R)roscovitine,CYC202,CYC-202,"CYC 202","Roscovitine (Seliciclib,CYC202)",2-(R)-(1-Ethyl-2-hydroxyethylamino)-6
-benzylamino-9-isopropylpurine,2(R)(1Ethyl2hydroxyethylamino)6benzylamino9isopropylpurine,UNII-0ES1C2KQ94,UNII0ES1C2KQ94,(R)-2-((6-(Benzylamino)-9-isopropyl,(R)2((6(Benzylamino)9isopropyl,T2095,S1153,
CC-205,"EMD 557360",Roscovitine,Roscovitine(CYC202),557360,ROSCOVITINE}

> <pdid>
PD011113

> <targets>
{CDK,cdk5,cdc2,cdk2}

> <classes>
{}

> <pubchem_cids>
{160355}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6052    6.0043    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -7.7958    2.9933    0.0000 C   0  0
   -9.1495    3.6095    0.0000 C   0  0
  -10.1491    2.4911    0.0000 C   0  0
   -9.3944    1.1948    0.0000 C   0  0
   -7.9283    1.5120    0.0000 S   0  0
   -9.9989   -0.1761    0.0000 C   0  0
  -10.6040   -1.5486    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 24 25  3  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16340

> <plate>
PLATE 004

> <well>
D8

> <supplier_cmpd_name>
LR-510444

> <ctcr_id>
11582

> <supplier_cmpd_id>
T2060

> <smiles>
Cc1ccc(cc1)S(=O)(=O)Nc1c(C)ccc(c1)c1ccc(s1)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R51044,1233948-35-0,1233948350,ELR510444,ELR-510444,N-(5-(5-Cyanothiophen-2-yl)-2-methylphenyl)-4-methylbenzenesulfonamide,N(5(5Cyanothiophen2yl)2methylphenyl)4methylbenzenesulfonamide,AOB6806,EX-A65
3,EXA653,BCP13572,MFCD25976813,s3725,ZINC68245020,AKOS026750333,CCG-268273,CCG268273,CS-3555,CS3555,AK204430,AS-56176,AS56176,HY-16191,HY16191,B5870,FT-0700137,FT0700137,J-6900,J6900,T2060,LR-510444}

> <pdid>
PD012468

> <targets>
{"Microtubule disruptor"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{46847888}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 20  0  0  0  0            999 V2000
    9.0755  -14.2726    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16341

> <plate>
PLATE 004

> <well>
D9

> <supplier_cmpd_name>
SantacruzaMate A

> <ctcr_id>
11583

> <supplier_cmpd_id>
T2266

> <smiles>
CCOC(=O)NCCCC(=O)NCCc1ccccc1

> <pd_targets>
{HDAC3,NCOR2,HDAC6,HDAC4,HDAC5,HDAC7,HDAC1,HDAC2,HDAC8,HDAC10,HDAC11,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental
 Biology",Mitotic,"Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","M Phase","Transcriptional regulation by RUNX2","Signaling by NOTCH1 HD+PEST
 Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","RUNX2 regulates bone development","Constitutive Signaling by NOTCH
1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte matura
tion","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"santacruzamate A",1477949-42-0,1477949420,CAY10683,"Santacruzamate A (CAY10683)","CAY10683 (SantacruzaMate A)","Ethyl (4-oxo-4-(phenethylamino)butyl)carbamate","Ethyl (4oxo4(phenethylamino)butyl)car
bamate","ethyl N-(4-oxo-4-(2-phenylethylamino)butyl)carbamate","ethyl N(4oxo4(2phenylethylamino)butyl)carbamate",CHEMBL3086767,"Carbamic acid",N-(4,N(4,T2266,"SantacruzaMate A"}

> <pdid>
PD010275

> <targets>
{HDAC2,HDAC4,HDAC6}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{72946782}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 29  0  0  0  0            999 V2000
    2.2473   -8.7521    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    0.0000 S   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
    5.5097   -8.7620    0.0000 S   0  0
    4.8957  -10.1305    0.0000 O   0  0
    7.0019   -8.6099    0.0000 O   0  0
    6.3877   -9.9781    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  3 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16342

> <plate>
PLATE 004

> <well>
D10

> <supplier_cmpd_name>
Pritelivir

> <ctcr_id>
11584

> <supplier_cmpd_id>
T2504

> <smiles>
Cc1c(sc(n1)N(C)C(=O)Cc1ccc(cc1)c1ccccn1)S(=O)(=O)N

> <pd_targets>
{CA5A,CA9,CA2,CA1,CA5B,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Immune System","Reversible hydration of carbon dioxide","Cellular responses to stress","O2/CO2 exchange in erythroc
ytes","Cytokine Signaling in Immune system","Cellular response to hypoxia","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Regulation of gene expression by Hypoxi
a-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"helicase primase inhibitor"}

> <synonyms>
{CCG-268675,CCG268675,Pritelivir,348086-71-5,348086715,"BAY 57-1293","BAY 571293",BAY-57-1293,BAY571293,AIC316,BAY57-1293,UNII-07HQ1TJ4JE,UNII07HQ1TJ4JE,"Pritelivir (BAY 57-1293)","Pritelivir (BAY 571
293)",AIC-316,07HQ1TJ4JE,"348086-71-5 (free base)","348086715 (free base)","BAY 57-1293;AIC316","BAY 571293;AIC316","Pritelivir (INN)",Pritelivir;AIC316,PritelivirBAY-57-129,PritelivirBAY57129,T2504}

> <pdid>
PD010279

> <targets>
{helicase primase,HSV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{491941}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
    6.4978   -8.2349    0.0000 C   0  0
    7.7979   -7.4868    0.0000 O   0  0
    7.8010   -5.9859    0.0000 C   0  0
    9.1001   -5.2359    0.0000 C   0  0
    9.1000   -3.7359    0.0000 C   0  0
    7.8010   -2.9858    0.0000 N   0  0
    6.5020   -3.7359    0.0000 C   0  0
    6.5020   -5.2359    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 25 20  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 11  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16343

> <plate>
PLATE 004

> <well>
D11

> <supplier_cmpd_name>
AZD2461

> <ctcr_id>
2440

> <supplier_cmpd_id>
T2484

> <smiles>
COC1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F

> <pd_targets>
{PARP1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","Influenza Viral RNA Transcription and Replication","vRNA Synthesis"}

> <broad_targets>
{}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{AZD2461,1174043-16-3,1174043163,"1174043 16 3",AZD-2461,"AZD 2461",4-(4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzyl)phthalazin-1(2H)-one,4(4fluoro3(4methoxypiperidine1carbonyl)benzyl)phthalazin1(
2H)one,"4 (4 fluoro 3 (4 methoxypiperidine 1 car",T2484,S7029}

> <pdid>
PD010646

> <targets>
{PARP}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{44199317}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -7.7955    1.4868    0.0000 O   0  0
   -6.4894   -0.7597    0.0000 N   0  0
   -7.7864   -1.5148    0.0000 C   0  0
   -7.7841   -3.0149    0.0000 C   0  0
   -9.0819   -3.7670    0.0000 C   0  0
  -10.3821   -3.0191    0.0000 C   0  0
  -10.3846   -1.5191    0.0000 C   0  0
   -9.0867   -0.7670    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16344

> <plate>
PLATE 004

> <well>
E2

> <supplier_cmpd_name>
VE-821

> <ctcr_id>
2601

> <supplier_cmpd_id>
T3032

> <smiles>
CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3

> <pd_targets>
{PRKDC,ATR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases","ATR subfamily"}

> <pathway_reactome>
{"Immune System","DNA Repair","Innate Immune System","DNA Double-Strand Break Repair","Cytosolic sensors of pathogen-associated DNA","Homology Directed Repair","STING mediated induction of host immune
 responses","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","IRF3-mediated induction of type I IFN","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing a
nd Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATR}

> <broad_moa>
{"ATR kinase inhibitor"}

> <synonyms>
{VE-821,VE821,1232410-49-9,1232410499,3-Amino-6-(4-(methylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide,3Amino6(4(methylsulfonyl)phenyl)Nphenylpyrazine2carboxamide,"VE 821",3-Amino-6-(4-(methylsulfo
nyl)phenyl)-N-phenyl-2-pyrazinecarboxamide,3Amino6(4(methylsulfonyl)phenyl)Nphenyl2pyrazinecarboxamide,CHEMBL1766779,3-amino-6-(4-methylsulfonylphenyl)-N-phenylpyrazine-2-carboxamid,3amino6(4methylsul
fonylphenyl)Nphenylpyrazine2carboxamid,T3032,S8007}

> <pdid>
PD003276

> <targets>
{ATM/ATR}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{51000408}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 35 38  0  0  0  0            999 V2000
    5.8414   -5.7970    0.0000 C   0  0
    4.5642   -5.0103    0.0000 C   0  0
    3.2628   -5.7561    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.5995    7.5021    0.0000 N   0  0
   -1.2992    8.2514    0.0000 C   0  0
   -0.0010    7.5000    0.0000 O   0  0
   -1.2971    9.7523    0.0000 C   0  0
   -0.5479   10.9604    0.0000 C   0  0
   -0.5061   12.4598    0.0000 C   0  0
    0.7492   10.2070    0.0000 C   0  0
   -2.0479   10.9594    0.0000 C   0  0
   -2.0918   12.4587    0.0000 C   0  0
   -3.3439   10.2042    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
    5.3142   -3.7112    0.0000 C   0  0
    6.6342   -4.4237    0.0000 C   0  0
    5.3091   -2.2112    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 24  1  0
 28 29  1  0
 28 30  1  0
 20 31  1  0
 31 32  2  0
 32 17  1  0
  4 33  1  0
 33  2  1  0
 33 34  1  0
 33 35  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16345

> <plate>
PLATE 004

> <well>
E3

> <supplier_cmpd_name>
BRD7716

> <ctcr_id>
11585

> <supplier_cmpd_id>
T2353

> <smiles>
CC1(C)C(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccc(NC(=O)C3C(C)(C)C3(C)C)cc2)C1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BRD7116,329059-55-4,329059554,"BRD 7116",BRD-7116,TimTec1_001296,TimTec1001296,TimTec1-001296,"TimTec1 001296",Oprea1_494012,Oprea1494012,Oprea1-494012,"Oprea1 494012",SCHEMBL12684777,AOB2324,CHEBI:1
25353,HMS1537K20,ZINC626297,BCP16037,AKOS025293494,"CID 981129",CS-5056,CS5056,NCGC00174581-01,NCGC0017458101,AK547746,HY-18714,HY18714,ST014621,"BRD7116, >=98 (HPLC)",A16093,BR,T2353,BRD7716}

> <pdid>
PD012416

> <targets>
{"DNA gyrase"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{981129}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 28 32  0  0  0  0            999 V2000
    6.8970   -5.5078    0.0000 O   0  0
    6.5365   -4.0517    0.0000 C   0  0
    7.6181   -3.0113    0.0000 N   0  0
    9.0603   -3.4268    0.0000 C   0  0
   10.4292   -3.0435    0.0000 C   0  0
   10.0108   -4.4839    0.0000 C   0  0
    5.0944   -3.6362    0.0000 N   0  0
    4.0146   -4.6747    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0
    2.8570   -6.8080    0.0000 N   0  0
    1.8242   -5.7201    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 28  1  0
 28 13  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16346

> <plate>
PLATE 004

> <well>
E4

> <supplier_cmpd_name>
AT9283

> <ctcr_id>
11442

> <supplier_cmpd_id>
T3068

> <smiles>
O=C(NC1CC1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BDBM27087,J-504568,J504568,GTPL7949,SCHEMBL15005492,SCHEMBL15005494,AT9283,896466-04-9,896466049,AT-9283,"AT 9283",UNII-XAV9KYN9WL,UNIIXAV9KYN9WL,"AT-9283 free base","AT9283 free base",XAV9KYN9WL,CHE
MBL495727,"896466-04-9 (free base)","896466049 (free base)","AT 9283, (2S)-2-hydroxy-propanoic acid salt","AT 9283, (2S)2hydroxypropanoic acid salt",C19H23N7O2,896466-7,8964667,T3068}

> <pdid>

> <targets>
{"Aurora | FLT-3 | JAK | Src-bcr-Abl","Aurora A","Aurora B","Abl1 (T315I)",JAK2,JAK3}

> <classes>
{Angiogenesis,"Cell Cycle/Checkpoint",Chromatin/Epigenetic,"Cytoskeletal Signaling","JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{135398495}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 40 40  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 N   0  0
   -5.1962    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 N   0  0
    9.0078    0.3750    0.0000 C   0  0
    7.7078   -0.3750    0.0000 C   0  0
    7.7064   -1.8758    0.0000 C   0  0
    6.4071   -2.6254    0.0000 O   0  0
    9.0049   -2.6266    0.0000 O   0  0
   10.3078   -0.3750    0.0000 C   0  0
   11.6071    0.3746    0.0000 O   0  0
   10.3078   -1.8750    0.0000 O   0  0
   18.0078    0.3750    0.0000 C   0  0
   16.7078   -0.3750    0.0000 C   0  0
   16.7063   -1.8758    0.0000 C   0  0
   15.4071   -2.6254    0.0000 O   0  0
   18.0049   -2.6266    0.0000 O   0  0
   19.3077   -0.3750    0.0000 C   0  0
   20.6070    0.3746    0.0000 O   0  0
   19.3077   -1.8750    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
 11 12  2  0
 12  1  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  7  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16347

> <plate>
PLATE 004

> <well>
E5

> <supplier_cmpd_name>
Pixantrone dimaleate

> <ctcr_id>
11207

> <supplier_cmpd_id>
T2394

> <smiles>
c1cc(c2C(=O)c3c(C(=O)c2c1NCCN)ccnc3)NCCN.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pixantrone maleate","Pixantrone dimaleate",144675-97-8,144675978,"Pixantrone (dimaleate)",Pixuvri,UNII-P0R64C4CR9,UNIIP0R64C4CR9,"BBR 2778","Pixantrone dimaleate (USAN)",P0R64C4CR9,"144675-97-8 (mal
eate)","144675978 (maleate)","Pixuvri (TN)",Pixolti,6,9-bis((2-aminoethyl)amino,9bis((2aminoethyl)amino,T2394}

> <pdid>

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{9937618}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 S   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 N   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16348

> <plate>
PLATE 004

> <well>
E6

> <supplier_cmpd_name>
Tenovin-3

> <ctcr_id>
11444

> <supplier_cmpd_id>
T1873

> <smiles>
CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc1ccc(N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ENOVIN,Tenovin-3,Tenovin3,1011301-27-1,1011301271,QC-514,QC514,1-(4-Amino-phenyl)-3-(4-tert-butyl-benzoyl)-thiourea,1(4Aminophenyl)3(4tertbutylbenzoyl)thiourea,N-((4-aminophenyl)carbamothioyl)-4-(ter
t-butyl)benzamide,N((4aminophenyl)carbamothioyl)4(tertbutyl)benzamide,"Benzamide, N-(((4-aminophenyl)amino)thioxomethyl)-4-(1,1-dimethylethyl)-","Benzamide, N(((4aminophenyl)amino)thioxomethyl)4(1,1di
methylethyl)",N-((4-aminophenyl)carbamothioy,N((4aminophenyl)carbamothioy,T1873}

> <pdid>
PD018611

> <targets>
{SIRT2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{24772097}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 14 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1970   -0.0064    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6040   -4.4975    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  6 10  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16349

> <plate>
PLATE 004

> <well>
E7

> <supplier_cmpd_name>
PR-619

> <ctcr_id>
11446

> <supplier_cmpd_id>
T1862

> <smiles>
Nc1nc(N)c(SC#N)cc1SC#N

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{"DUB inhibitor"}

> <synonyms>
{R61,PR-619,PR619,2645-32-1,2645321,"3,5-dithiocyanatopyridine-2,6-diamine","3,5dithiocyanatopyridine2,6diamine","PR 619","(2,6-diamino-5-thiocyanatopyridin-3-yl) thiocyanate","(2,6diamino5thiocyanato
pyridin3yl) thiocyanate","2,6-Diamino-3,5-dithiocyanopyridine","2,6Diamino3,5dithiocyanopyridine","Thiocyanic acid, 2,6-diamino-3,5-pyridinediyl ester","Thiocyanic acid, 2,6diamino3,5pyridinediyl este
r","Thiocyanic acid",C,C'-(2,C'(2,6-diamino-,6diamino,T1862}

> <pdid>
PD010608

> <targets>
{JOSD2,SENP6 core,UCH-L3,USP4,USP8,Apoptosis,Autophagy,Deubiquitinase}

> <classes>
{Ubiquitination,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2817763}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 34 37  0  0  0  0            999 V2000
    9.6933   -4.1283    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3222   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 C   0  0
    6.9849    5.2556    0.0000 N   0  0
    7.4111    6.6938    0.0000 C   0  0
    8.8697    7.0439    0.0000 C   0  0
    9.9022    5.9558    0.0000 O   0  0
    9.4761    4.5176    0.0000 C   0  0
    8.0175    4.1675    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
  9 21  2  0
 21  6  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 25 33  1  0
 33 34  2  0
 34 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16350

> <plate>
PLATE 004

> <well>
E8

> <supplier_cmpd_name>
Luminespib

> <ctcr_id>
1991

> <supplier_cmpd_id>
T1989

> <smiles>
CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1,CCKA}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Cytokine Signaling in Immune system","Mitotic G2-G2/M phases","Respiratory electron t
ransport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Signaling by Interleukins","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{"Luminespib; NVP-AUY922","Luminespib; NVPAUY922",Luminespib,NVP-AUY922,NVPAUY922,747412-49-3,747412493,VER-52296,VER52296,AUY-922,AUY922,"Luminespib (AUY-922, NVP-AUY922)","Luminespib (AUY922, NVPAUY
922)","AUY922 (NVP-AUY922)","AUY922 (NVPAUY922)",UNII-C6V1DAR5EB,UNIIC6V1DAR5EB,"VER 52296","Luminespib (NVP-AUY922)","Luminespib (NVPAUY922)","NVP-AUY 922","NVPAUY 922",C6V1DAR5EB,"Luminespib (AUY-92
2 )","Luminespib (AUY922 )",CHEMBL390079,T1989,S1069}

> <pdid>
PD011154

> <targets>
{HSP,HSP (e.g. HSP90),Apoptosis,Autophagy}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135539077}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 34 38  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    2.5875   -5.9994    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -6.4924   -3.7525    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 O   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -6.4996    0.7475    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -2.6029    6.0009    0.0000 O   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
    0.0000    3.0050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 11  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16351

> <plate>
PLATE 004

> <well>
E9

> <supplier_cmpd_name>
AZD8055

> <ctcr_id>
4959

> <supplier_cmpd_id>
T1859

> <smiles>
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4CCOCC4C)N5CCOCC5C

> <pd_targets>
{PIK3CA,MTOR,PIK3R1,MAPKAP1,MLST8,RICTOR,RPTOR,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Lipid modifying kinases",Atypical,"Potassium channels",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidy
l inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Muscle contraction","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cardiac conduction
","Signaling by FGFR in disease","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation
","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{SCHEMBL1219191,CHEMBL2140640,HMS3265A15,HMS3265A16,HMS3265B15,HMS3265B16,HMS3655K03,HMS3744M21,AKOS026750238,NCGC00389372-02,NCGC0038937202,AK109550,LS-15122,LS15122,FT-0660381,FT0660381,S1555,AZD805
5}

> <pdid>
PD003359

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{44200436}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 C   0  0
    4.6332   -7.5468    0.0000 S   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.2459   -8.7488    0.0000 N   0  0
    0.7541   -8.5846    0.0000 C   0  0
   -0.1361   -9.7919    0.0000 C   0  0
   -1.6268   -9.6248    0.0000 C   0  0
   -2.2274   -8.2502    0.0000 N   0  0
   -1.3373   -7.0429    0.0000 C   0  0
    0.1534   -7.2100    0.0000 N   0  0
    2.6747   -6.1134    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  2  0
 22 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16352

> <plate>
PLATE 004

> <well>
E10

> <supplier_cmpd_name>
Thiazovivin

> <ctcr_id>
2660

> <supplier_cmpd_id>
T2155

> <smiles>
O=C(NCc1ccccc1)c2csc(Nc3ccncn3)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{Thiazovivin,1226056-71-8,1226056718,N-benzyl-2-(pyrimidin-4-ylamino)thiazole-4-carboxamide,Nbenzyl2(pyrimidin4ylamino)thiazole4carboxamide,"N-benzyl-2-(pyrimidin-4-ylamino)-1,3-thiazole-4-carboxamide
","Nbenzyl2(pyrimidin4ylamino)1,3thiazole4carboxamide",C15H13N5OS,N-Benzyl-2-(pyrimidin-4-ylamino)-thiazole-4-carboxamide,NBenzyl2(pyrimidin4ylamino)thiazole4carboxamide,N-(PHENYLMETHYL)-2-(4-PYRIMIDI
NYLA,N(PHENYLMETHYL)2(4PYRIMIDINYLA,T2155,S1459}

> <pdid>
PD011183

> <targets>
{ROCK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{46209426}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 36 41  0  0  0  0            999 V2000
    6.4434  -12.5363    0.0000 C   0  0
    5.7954  -11.1835    0.0000 N   0  0
    6.6430   -9.9459    0.0000 C   0  0
    5.9950   -8.5931    0.0000 C   0  0
    4.4994   -8.4778    0.0000 N   0  0
    3.6519   -9.7154    0.0000 C   0  0
    4.2999  -11.0683    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.6961   -6.1265    0.0000 C   0  0
   -7.2254   -7.5507    0.0000 C   0  0
   -8.1009   -8.7687    0.0000 C   0  0
   -5.7254   -7.5431    0.0000 O   0  0
   -5.2691   -6.1142    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 27  2  0
 25 33  1  0
 33 34  1  0
 34 22  1  0
 21 35  2  0
 35 16  1  0
 35 36  1  0
 36 14  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16353

> <plate>
PLATE 004

> <well>
E11

> <supplier_cmpd_name>
CCT137690

> <ctcr_id>
4339

> <supplier_cmpd_id>
T2611

> <smiles>
CN1CCN(CC1)c2ccc(cc2)c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{1095382-05-0,1095382050,CCT137690,"CCT 137690",CCT-137690,CHEMBL1236904,cc-66,cc66,C26H31BrN8O,MLS006010283,SCHEMBL4755249,AOB2477,DTXSID30648898,HMS3656D21,BCP02554,EX-A2038,EXA2038,BDBM50335609,s27
44,ZINC58661275,AKOS024458076,AKOS026750563,BCP9000498,CCG-270006,CCG270006,CS-0706,CS0706,T2611,S2744}

> <pdid>

> <targets>
{Aurora Kinase,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{25154041}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.5427   -6.9048    0.0000 N   0  0
    6.0293   -6.7043    0.0000 C   0  0
    6.2980   -5.2286    0.0000 C   0  0
    3.8344   -8.2250    0.0000 C   0  0
    2.3351   -8.2713    0.0000 O   0  0
    4.6241   -9.5013    0.0000 C   0  0
    3.9146  -10.8238    0.0000 C   0  0
    4.7020  -12.1005    0.0000 C   0  0
    3.9902  -13.4208    0.0000 C   0  0
    2.4908  -13.4645    0.0000 C   0  0
    1.7033  -12.1879    0.0000 C   0  0
    2.4152  -10.8675    0.0000 C   0  0
    4.7782  -14.6981    0.0000 C   0  0
    6.2775  -14.6554    0.0000 F   0  0
    4.0659  -16.0183    0.0000 F   0  0
    5.5651  -15.9752    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16354

> <plate>
PLATE 004

> <well>
F2

> <supplier_cmpd_name>
GSK2606414

> <ctcr_id>
11586

> <supplier_cmpd_id>
T2614

> <smiles>
Cn1cc(c2c1ncnc2N)c1cc2c(cc1)N(CC2)C(=O)Cc1cc(ccc1)C(F)(F)F

> <pd_targets>
{MAP3K9,WNK2,AXL,RET,PTK6,KIT,CYP3A4,EIF2AK3,EIF2AK1,MERTK,RIPK1,YES1,NEK4,NTRK3,CYP2C19,CYP2C9,MAP4K5,MAP3K11,MAP3K10,CYP2D6,CYP1A2,CYP2C8,NTRK2,IKBKE,MYLK2,LCK,DDR2,AURKB,EIF2AK2,NTRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","TKL protein kinase group","Other protein kinase group","TK protein k
inase group","Cytochrome P450 family 3A","Cytochrome P450 family 2C","STE protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","CAMK protein kinase group","TKL protein kinase 
MLK family","Other protein kinase Wnk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Cyt
ochrome P450 3A4","Other protein kinase PEK family","TKL protein kinase RIPK family","Other protein kinase NEK family","Tyrosine protein kinase Trk family","Cytochrome P450 2C19","Cytochrome P450 2C9"
,"STE protein kinase STE20 family","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C8","CAMK protein kinase MLCK family","Tyrosine protein kinase DDR family","Other protein kinase AUR fa
mily","TKL protein kinase MLK subfamily","Other protein kinase PEK subfamily","Other protein kinase HRI","STE protein kinase KHS subfamily","Other protein kinase PKR"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CYP3 family","CYP2 family: drug metabolising subset","STE: Homologs of yeast Sterile 7","Sterile 1
1","Sterile 20 kinases","CYP1 family","CAMK: Calcium/calmodulin-dependent protein kinases","TKL: Tyrosine kinase-like","Other protein kinases","TK: Tyrosine kinase","STE20 family","Myosin Light Chain 
Kinase (MLCK) family","Mixed Lineage Kinase (MLK) family","Wnk family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","PEK family","Receptor interacting protein kinase (RIP
K) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","KHS subfamily","IKK family","Aurora kinase (Aur) family","MLK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) recepto
r family","Type XIV RTKs: RET","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","PEK subfamily","Other PEK family kinases","Type VII RTKs: Neurotrophin receptor/Trk family","Type XV
I RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction","Developmental Biology","Cell Cycle",Disease,Metabolism,"Metabolism of proteins","Cellular responses to external stimuli",Hemostasis,"Immune Syste
m","Extracellular matrix organization","Ion channel transport","Signaling by Receptor Tyrosine Kinases","Nervous system development",Mitotic,"Diseases of signal transduction by growth factor receptors
 and second messengers","Metabolism of lipids","Unfolded Protein Response (UPR)","Cellular responses to stress","Cell surface interactions at the vascular wall","Innate Immune System","Infectious dise
ase","Biological oxidations","Non-integrin membrane-ECM interactions","Stimuli-sensing channels","Signaling by VEGF","Axon guidance","Mitotic G1 phase and G1/S transition","Signaling by KIT in disease
","Biosynthesis of specialized proresolving mediators (SPMs)","PERK regulates gene expression","Response of EIF2AK1 (HRI) to heme deficiency","Toll-like Receptor Cascades","Leishmania infection","Sign
aling by NTRKs","Phase I - Functionalization of compounds","Oncogenic MAPK signaling","HIV Infection","M Phase","Influenza Infection","VEGFA-VEGFR2 Pathway","RET signaling","G1 Phase","Drug resistance
 of KIT mutants","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade","Leishmania parasite growth and survival","Signaling by NTRK3 (TRKC)","Cytochrome P450 - arranged by substrate
 type","Signaling by RAS mutants","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","NS1 Mediated Effects on Host Pathways","Cyclin D associated events in
 G1","Dasatinib-resistant KIT mutants","Biosynthesis of maresins","MyD88-independent TLR4 cascade","Anti-inflammatory response favouring Leishmania parasite infection","Activated NTRK3 signals through
 PI3K",Xenobiotics,"Signaling downstream of RAS mutants","Activation of TRKA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Inhibition of PKR","Signalli
ng to ERKs","Biosynthesis of maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CY
P1A2","NGF-independant TRKA activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Prolonged ERK activation eve
nts","IKK complex recruitment mediated by RIP1","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","ARMS-mediated activation"}

> <broad_targets>
{EIF2AK3,MYLK2}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{GSK2606414,1337531-36-8,1337531368,"GSK 2606414",GSK-2606414,CHEMBL2171124,C24H20F3N5O,Tube501,SCHEMBL868254,AOB3888,EX-A340,EXA340,SYN1201,HMS3653O10,HMS3743C19,BCP06992,BDBM50396534,MFCD25976926,NS
C781627,s7307,ZINC95550949,AKOS024458496,CCG-269247,CCG269247,CS-1428,CS1428,EK-,EK,T2614}

> <pdid>
PD010356

> <targets>
{PERK,"eIF-2AK1 (HRI)","eIF-2AK2 (PKR)","eIF-2AK3 (PERK)"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{53469448}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 35  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   20.7364    5.2377    0.0000 Cl  0  0
   21.3560    3.8717    0.0000 C   0  0
   22.8488    3.7253    0.0000 C   0  0
   23.4684    2.3592    0.0000 C   0  0
   22.5952    1.1396    0.0000 C   0  0
   21.1024    1.2859    0.0000 C   0  0
   20.2262    0.0674    0.0000 N   0  0
   18.7327    0.2160    0.0000 C   0  0
   18.1155    1.5831    0.0000 O   0  0
   17.8566   -1.0025    0.0000 N   0  0
   16.3657   -0.8542    0.0000 C   0  0
   15.3658   -1.9724    0.0000 S   0  0
   14.0123   -1.3561    0.0000 C   0  0
   12.7136   -2.1083    0.0000 C   0  0
   11.4123   -1.3606    0.0000 C   0  0
   10.1137   -2.1129    0.0000 N   0  0
    8.8124   -1.3651    0.0000 C   0  0
    8.8123    0.1349    0.0000 N   0  0
    7.5133    0.8849    0.0000 C   0  0
    6.2143    0.1349    0.0000 N   0  0
    6.2143   -1.3651    0.0000 C   0  0
    5.1000   -2.3681    0.0000 C   0  0
    5.7101   -3.7384    0.0000 C   0  0
    7.2019   -3.5816    0.0000 S   0  0
    7.5133   -2.1151    0.0000 C   0  0
   14.1450    0.1253    0.0000 C   0  0
   15.6111    0.4422    0.0000 N   0  0
   20.4828    2.6521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 22  1  0
 30 26  2  0
 18 31  2  0
 31 32  1  0
 32 16  2  0
 11 33  2  0
 33  7  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16355

> <plate>
PLATE 004

> <well>
F3

> <supplier_cmpd_name>
SNS-314 Mesylate

> <ctcr_id>
5637

> <supplier_cmpd_id>
T2617

> <smiles>
C[S](O)(=O)=O.Clc1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1

> <pd_targets>
{CSF1R,DDR2,NTRK1,NTRK2,AURKB,RAF1,FLT4,AURKA,AXL,KIT,CAMK2G,CDK8,PLK4,NTRK3,PDGFRB,SRPK1,MINK1,IRAK1,CAMK2B,HIPK4,SLK,PTK2,PRKCD,EPHA2,MELK,CAMK2D,CDK1,PRKD2,FRK,RPS6KB1,MKNK2,DYRK3,MAPK13,MET,ROCK2,
IRAK4,ROS1,CHEK2,CDK19,TYRO3,RET,CSNK1G2,BRSK1,MAP3K20,NEK4,KDR,CLK4,AURKC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","AG
C protein kinase group","CK1 protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Trk family","Other protein kinase AUR family","T
KL protein kinase RAF family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Axl family","CAMK protein kinase CAMK2 family","CMGC protein kinase CDK family","Other protein kinase PLK 
family","CMGC protein kinase SRPK family","STE protein kinase STE20 family","TKL protein kinase IRAK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Fak family","AGC protein kinase 
PKC family","Tyrosine protein kinase Eph family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","Tyrosine protein kinase Src family","AGC protein kinase RSK family","CAMK protein 
kinase MAPKAPK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Met family","AGC protein kinase DMPK family","Tyrosine protein kinase Sev family","CAMK protein kinase RAD53 family","
Tyrosine protein kinase Ret family","CK1 protein kinase CK1 family","TKL protein kinase MLK family","Other protein kinase NEK family","CMGC protein kinase CLK family","CMGC protein kinase CDK8 subfami
ly","STE protein kinase MSN subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase SLK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein kinase MELK subfamily","CMGC prote
in kinase CDC2 subfamily","AGC protein kinase p70 subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase ROCK subf
amily","CAMK protein kinase BRSK subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","TK: Tyrosine kinase","Other protein kinases","TKL: Tyrosine kinase-like","CAMK2 fa
mily","Cyclin-dependent kinase (CDK) family","SRPK family","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Protein kinase C (PKC) family","CAMK-like (CAM
KL) family","Protein kinase D (PKD) family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","Casein kinase 1 (CK1) family"
,"CLK family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","RAF family","CDK8 subfamily","Polo-like kinase (PLK) family","MSN subfamily","Interleukin-1 receptor-associated kinase (I
RAK) family","HIPK subfamily","SLK subfamily","Non-receptor tyrosine kinases (nRTKs)","Delta subfamily","MELK subfamily","CDK1 subfamily","p70 subfamily","MKN subfamily","Dyrk2 subfamily","p38 subfami
ly","Rho kinase","CHK1 subfamily","BRSK subfamily","Mixed Lineage Kinase (MLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor fami
ly","Type XVI RTKs: DDR (collagen receptor) family","Type VII RTKs: Neurotrophin receptor/Trk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XI RTKs: TAM (TYRO
3-","AXL- and MER-TK) receptor family","Fak family","Type XIII RTKs: Ephrin receptor family","Src family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVII RTKs: ROS receptors",
"Type XIV RTKs: RET","MLK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Extracellular matrix organization","Signal Transduction","Cell Cycle",Disease,"Neuronal System","Cellular responses to external stimuli","Immune System","Developmen
tal Biology",Metabolism,"RNA Polymerase II Transcription","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases",Mitotic,"MAPK family signaling cascades","Diseases of signal
 transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","Intracellular signaling by second messengers","Cellular responses to stress","Innate Immune Sys
tem","Infectious disease","Nervous system development","Metabolism of lipids","MTOR signalling","Generic Transcription Pathway","Signaling by NTRKs","M Phase","MAPK1/MAPK3 signaling","Signaling by VEG
F","Signaling by KIT in disease","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NOTCH1 in Cancer","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Cellular Sen
escence","Toll-like Receptor Cascades","Leishmania infection","DAG and IP3 signaling","Axon guidance","Regulation of mitotic cell cycle","Sphingolipid metabolism","mTORC1-mediated signalling","Regulat
ion of lipid metabolism by PPARalpha","Transcriptional Regulation by VENTX","Signaling by NTRK1 (TRKA)","Mitotic Metaphase and Anaphase","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","T
ranscriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Activation of NMDA receptors and postsynaptic events","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer"
,"G2/M Transition","Signaling by NTRK3 (TRKC)","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","CaM pathw
ay","EPH-Ephrin signaling","APC/C-mediated degradation of cell cycle proteins","Sphingolipid de novo biosynthesis","PTEN Regulation","Semaphorin interactions","Toll Like Receptor 2 (TLR2) Cascade","PP
ARA activates gene expression","RET signaling","Signalling to ERKs","Activation of TRKA receptors","Mitotic Anaphase","Negative regulation of MAPK pathway","VEGF binds to VEGFR leading to receptor dim
erization","Regulation of TP53 Activity","Dasatinib-resistant KIT mutants","Post NMDA receptor activation events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Centrosome maturation","Act
ivated NTRK3 signals through PI3K",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","Calmodulin induced events","EPHA-mediated gr
owth cone collapse","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of PTEN stability and activity","Sema4D in semaphorin signaling","Toll Like Receptor TLR6
:TLR2 Cascade","VEGFR2 mediated cell proliferation","Prolonged ERK activation events","NGF-independant TRKA activation","Separation of Sister Chromatids","Negative feedback regulation of MAPK pathway"
,"Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase microtubule organiza
tion from the centrosome","MAP kinase activation","FCGR3A-mediated phagocytosis","APC/C:Cdc20 mediated degradation of mitotic proteins","Signalling to RAS","Sema4D mediated inhibition of cell attachme
nt and migration","Sema4D induced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Regulation of TP53 Expression and Degradation","ARMS-mediated activa
tion","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK activation","APC:Cdc20 mediated degradation of cell cycle protein
s prior to satisfation of the cell cycle checkpoint","p38MAPK events","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{"SNS-314 Mesylate","SNS314 Mesylate",1146618-41-8,1146618418,UNII-KGW32FDY3U,UNIIKGW32FDY3U,"SNS 314 mesylate",KGW32FDY3U,"1146618-41-8 (mesylate)","1146618418 (mesylate)",cc-347,cc347,MLS006011040,C
19H19ClN6O4S3,CHEMBL518051,SCHEMBL17257952,DTXSID10648376,EX-A465,EXA465,HMS3654A12,BCP24792,s1154,AKOS015904656,T2617,S1154}

> <pdid>
PD005309

> <targets>
{"Aurora Kinases A",B,"& C",Aurora,"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{24995523}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9804    0.0000 N   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 O   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 O   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.8629    3.8413    0.0000 Cl  0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 Cl  0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16356

> <plate>
PLATE 004

> <well>
F4

> <supplier_cmpd_name>
RI-2

> <ctcr_id>
11587

> <supplier_cmpd_id>
T2628

> <smiles>
COc1ccc(cc1)C1=C(N2CCOCC2)C(=O)N(C1=O)c1cc(Cl)c(Cl)cc1

> <pd_targets>
{RAD51,RAD1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I,RI-2,RI2,1417162-36-7,1417162367,CHEMBL2316726,"RI 2",SCHEMBL15758872,AOB3500,BCP15320,EX-A2255,EXA2255,BDBM50424495,ZINC95596345,AKOS026750570,AS-16751,AS16751,HY-16904,HY16904,B5881,T2628}

> <pdid>
PD017097

> <targets>
{RAD51}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{71547138}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 28  0  0  0  0            999 V2000
    7.5987   -0.7984    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 C   0  0
   -5.5231    4.9024    0.0000 F   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
    5.0987   -0.7984    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16357

> <plate>
PLATE 004

> <well>
F5

> <supplier_cmpd_name>
PF670462

> <ctcr_id>
11588

> <supplier_cmpd_id>
T3073

> <smiles>
Cl.Nc1nccc(n1)c1c(ncn1C1CCCCC1)c1ccc(F)cc1.Cl

> <pd_targets>
{CSNK1D,CSNK1E,EGFR,MAPK14,KCNH2,MAPK11,MAPK12,MAPK13}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CK1 protein kinase group","TK protein kinase group","CMGC protein kinase group","Voltage-gated potassium
 channel","CK1 protein kinase CK1 family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","CK1: Casein kinase 1","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","P
otassium channels","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Receptor tyrosine kinases (RTKs)","p38 sub
family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System","Muscle contraction",Mitotic,"Signaling by GPCR","Innate Immune System","Cardiac conduction","Mitotic G2-G2/M phases","GPCR downstream signalling","
Toll-like Receptor Cascades","Phase 3 - rapid repolarisation","G2/M Transition","G alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Centrosome maturation","Gastrin-CREB signalling p
athway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule organization from the centrosome","EGFR Transactivation by Gastrin","MAP kin
ase activation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CSNK1D,CSNK1E}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{950912-80-8,950912808,PF-670462,PF670462,"PF 670462",UNII-D68ANS5I8B,UNIID68ANS5I8B,D68ANS5I8B,"PF-670462 HCl","PF670462 HCl","950912-80-8 (HCl)","950912808 (HCl)","PF670462 dihydrochloride",cc-367,c
c367,C19H20FN5.2ClH,C19H20FN5.2HCl,SCHEMBL18921552,CHEBI:87236,AOB3526,DTXSID50679609,BCP04305,EX-A2193,EXA2193,3966AH,T3073}

> <pdid>
PD070629

> <targets>
{CK1¦Å,Casein Kinase}

> <classes>
{Metabolism,Stem Cells,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{51049607}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 31 34  0  0  0  0            999 V2000
    6.4994    0.7568    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0976   -3.7432    0.0000 O   0  0
    7.7985   -1.4932    0.0000 N   0  0
    3.9008   -3.7437    0.0000 C   0  0
    2.6004   -2.9959    0.0000 C   0  0
    1.3026   -3.7480    0.0000 C   0  0
    1.3050   -5.2480    0.0000 C   0  0
    2.6053   -5.9959    0.0000 C   0  0
    3.9031   -5.2438    0.0000 C   0  0
    0.0065   -6.0005    0.0000 C   0  0
   -1.2942   -5.2534    0.0000 F   0  0
    0.0094   -7.5005    0.0000 F   0  0
   -1.2910   -6.7532    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16358

> <plate>
PLATE 004

> <well>
F6

> <supplier_cmpd_name>
GSK429286A

> <ctcr_id>
3127

> <supplier_cmpd_id>
T2633

> <smiles>
CC1=C(C(CC(=O)N1)c2ccc(cc2)C(F)(F)F)C(=O)Nc3cc4cn[nH]c4cc3F

> <pd_targets>
{RPS6KA1,ROCK1,RPS6KB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase DMPK family","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","AGC 
protein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","DMPK family","RSK subfamily","Rho kinase","p70 subfamily"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","MTOR signalling","Toll-like Receptor Cascades","Axon guidance","mTORC1-mediated sign
alling","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","MAP kinase activation","Sema4D induced cell migra
tion and growth-cone collapse","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS-16226,AS16226,HY-11000,HY11000,FT-0735355,FT0735355,GSK429286A,864082-47-3,864082473,RHO-15,RHO15,"GSK 429286",C21H16F4N4O2,cc-634,cc634,CHEMBL375312,GTPL9356,SCHEMBL2801740,BDBM14055,CHEBI:91332,
"dihydropyridone indazole amide 15",DTXSID70463946,SYN1071,BCPP000217,HMS3244C07,HMS3244C08,H,T2633,SY-RHO-15,S1474,"RHO-15   (GSK429286A)"}

> <pdid>
PD011177

> <targets>
{ROCK1,ROCK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{11373846}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 31 35  0  0  0  0            999 V2000
   -5.1639   -7.1162    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2147    3.8589    0.0000 C   0  0
   -0.7532    5.2861    0.0000 N   0  0
   -1.6366    6.4985    0.0000 C   0  0
    0.7459    5.2880    0.0000 C   0  0
    1.7480    6.4042    0.0000 N   0  0
    3.2157    6.0944    0.0000 C   0  0
    3.6813    4.6685    0.0000 N   0  0
    2.6792    3.5523    0.0000 C   0  0
    3.1448    2.1264    0.0000 N   0  0
    1.2115    3.8621    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 13  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 20  1  0
 30 24  1  0
  6 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16359

> <plate>
PLATE 004

> <well>
F7

> <supplier_cmpd_name>
GSK2656157

> <ctcr_id>
7881

> <supplier_cmpd_id>
T2654

> <smiles>
Cc1cccc(CC(=O)N2CCc3c(F)c(ccc23)c4cn(C)c5ncnc(N)c45)n1

> <pd_targets>
{EIF2AK1,EIF2AK3,CYP2C9,EIF2AK4,EIF2AK2,CYP3A4,RIPK1,MAP3K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","Other protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","TKL protei
n kinase group","STE protein kinase group","Other protein kinase PEK family","Cytochrome P450 2C9","Cytochrome P450 3A4","TKL protein kinase RIPK family","STE protein kinase STE11 family","Other prote
in kinase HRI","Other protein kinase PEK subfamily","Other protein kinase GCN2 subfamily","Other protein kinase PKR","STE protein kinase MEKK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","STE: Homologs of yeast Sterile 7","Sterile 1
1","Sterile 20 kinases","Other protein kinases","TKL: Tyrosine kinase-like","STE11 family","PEK family","Receptor interacting protein kinase (RIPK) family","Other PEK family kinases","PEK subfamily","
GCN2 subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Metabolism of proteins",Metabolism,Disease,"Immune System","Cellular responses to stress","Unfolded Protein Response (UPR)","Biological oxidations","Infectio
us disease","Metabolism of lipids","Innate Immune System","Response of EIF2AK1 (HRI) to heme deficiency","PERK regulates gene expression","Phase I - Functionalization of compounds","Response of EIF2AK
4 (GCN2) to amino acid deficiency","Influenza Infection","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","NS1 M
ediated Effects on Host Pathways","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade",Xenobiotics,"Inhibition of PKR","Biosynthesis of maresins","MyD88-independent TLR4 cascade","
CYP2E1 reactions","Biosynthesis of maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{}

> <broad_moa>
{"PERK inhibitor"}

> <synonyms>
{GSK2656157,1337532-29-2,1337532292,GSK-2656157,CHEMBL2441340,C23H21FN6O,SCHEMBL870782,"GSK 2656157",GTPL9544,"PERK inhibitor GSK2656157",EX-A439,EXA439,CHEBI:139047,HMS3652P16,HMS3747M09,HMS3868L13,A
OB87106,BCP09007,2448AH,BDBM50442166,MFCD27997885,s7033,ZINC961,T2654,S7033}

> <pdid>
PD012674

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{53469059}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 30 31  0  0  1  0            999 V2000
   11.4930   -3.3752    0.0000 Cl  0  5
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  2  0  0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -3.8971   -5.2550    0.0000 Cl  0  0
    8.9930   -3.3752    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  3  1  0
  6 10  1  6
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 16  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
M  CHG  2   1  -1  30   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16360

> <plate>
PLATE 004

> <well>
F8

> <supplier_cmpd_name>
Flavopiridol hydrochloride

> <ctcr_id>
7591

> <supplier_cmpd_id>
T2615

> <smiles>
[Cl-].CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl.[H+]

> <pd_targets>
{PIP5K1C,DSTYK,EGFR,PYGM,CAMKK1,CDK16,CDK2,CAMK2A,RPS6KA2,MKNK2,CLK1,CAMK2B,CDK14,AXL,RPS6KA6,STK3,CIT,CSF1R,CDK3,NUAK2,EPHA1,CCNE1,CCNE2,CCNB1,CCNB2,CCNB3,CDK1,CCND1,CDK4,PRKCE,PRKCH,KIT,ACVR2B,ALK,A
CVRL1,MAP4K1,ULK2,IRAK4,CDK15,LRRK2,DYRK1A,PRKCD,PIM3,GSK3A,ABL1,PRKCQ,MAPK7,RPS6KA4,AAK1,EIF2AK2,STK32A,IRAK1,CDK6,CAMKK2,CRK2,GAK,EPHA5,STK17B,FLT3,CDK17,CDK18,PHKG1,CDK19,CDK8,MAP3K9,CDC42BPB,DCLK1
,DCLK3,CDK13,MAPK3,CDK7,CDK9,CCND2,CCND3,CDK5,CDK5R1,PIM1,CLK2,PHKG2,MAP3K10,SRMS,PKN1,TBK1,TAOK3,CCNT1,CCNA2,PRKCA,PRKCB,PRKCG,PRKCI,PRKCZ,PRKD1,PRKD3,LCK,PDGFRA,MERTK,TAOK2,TAOK1,MAP3K7,CSNK1A1L,DYR
K1B,MAP2K3,MAPK15,PRKD2,RPS6KA1,MINK1,IKBKE,ACVR1,MAPK10,GRK1,CDKL5,CCNA1,CAMK2G,DMPK,STK17A,HIPK2,GRK7,GSK3-BETA,CCNH,PIM2,EPHB1,PRKAA1,FRK,PTK2B,CDC42BPA,EPHA3,MAPK8,JAK3,RPS6KA3,CSNK1A1,MAP4K2,TYK2
,JAK2,MAP4K3,ROCK1,CILK1,STK35,PLK4,CAMK4,CSNK1G1,SRC,GSK3B,BMPR1B,MAP3K3,RPS6KB1,STK33,TNNI3K,LTK,MAP2K4,VRK2,EIF2AK1,PIP4K2C,HIPK4,MAP2K5,HIPK1,ERBB4,ERBB3,ROCK2,CLK3,RPS6KA5,CAMK2D,TGFBR2,EPHA2,LAR
P7,ERBB2,ACVR2A,HIPK3,MAK,MAP3K2,MNAT1,GRK5,MAPK13,CLK4,MATK,MAPK14,SRPK1,MAPK12,MAP4K5,PKN2,SYK,ROS1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase group","AGC protein kinase gr
oup","STE protein kinase group","TKL protein kinase group","CK1 protein kinase group","Tyrosine protein kinase EGFR family","Other protein kinase CAMKK family","CMGC protein kinase CDK family","CAMK p
rotein kinase CAMK2 family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","CMGC protein kinase CLK family","Tyrosine protein kinase Axl family","STE protein kinase STE20 family"
,"AGC protein kinase DMPK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Eph family","AGC protein kinase PKC family","TKL protein kinase STK
R family","Other protein kinase ULK family","TKL protein kinase IRAK family","TKL protein kinase LRRK family","CMGC protein kinase DYRK family","CAMK protein kinase PIM family","CMGC protein kinase GS
K family","Tyrosine protein kinase Abl family","CMGC protein kinase MAPK family","Other protein kinase NAK family","Other protein kinase PEK family","AGC protein kinase YANK family","CAMK protein kina
se DAPK family","CAMK protein kinase PHk family","TKL protein kinase MLK family","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Src family","AGC protein kinase PKN family","Other protein
 kinase IKK family","CK1 protein kinase CK1 family","STE protein kinase STE7 family","CAMK protein kinase PKD family","AGC protein kinase GRK family","CMGC protein kinase CDKL family","Tyrosine protei
n kinase Fak family","Tyrosine protein kinase JakA family","CMGC protein kinase RCK family","Other protein kinase NKF4 family","Other protein kinase PLK family","STE protein kinase STE11 family","CAMK
 protein kinase unique family","Tyrosine protein kinase Alk family","Other protein kinase Meta subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase
 RSK subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase PFTAIRE","STE protein kinase MST subfamily","AGC protein kinase CRIK subfamily","CAMK protein kinase NuaK subfamily","AGC prote
in kinase PKC eta subfamily","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase KHS subfamily","CMGC protein kinase Dyrk1 subfamily","AGC protein
 kinase PKC delta subfamily","CMGC protein kinase ERK5","AGC protein kinase MSK subfamily","Other protein kinase PKR","CMGC protein kinase PCTAIRE","CMGC protein kinase CDK8 subfamily","TKL protein ki
nase MLK subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK5 subfamily","Tyrosi
ne protein kinase Srm","STE protein kinase TAO subfamily","AGC protein kinase PKC alpha subfamily","TKL protein kinase TAK1 subfamily","CK1 protein kinase CK1-a","STE protein kinase MSN subfamily","TK
L protein kinase STKR1","CMGC protein kinase JNK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase ROCK subfam
ily","CMGC protein kinase MAK","STE protein kinase MEKK2","AGC protein kinase p70 subfamily","TKL protein kinase HH498 subfamily","Other protein kinase HRI","Tyrosine protein kinase Csk family","CMGC 
protein kinase SRPK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Sev family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein
 kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5
-kinase family)","Other protein kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","CAMK2 family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","CLK family","STE20 f
amily","DMPK family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","TKL: Tyrosine kinase-like","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","PIM family",
"Glycogen synthase kinase (GSK) family","Mitogen-activated protein kinases (MAP kinases)","YANK family","Death-associated kinase (DAPK) family","Phosphorylase kinase (PHK) family","DCAMKL family","Pro
tein kinase N (PKN) family","Casein kinase 1 (CK1) family","STE7 family","Protein kinase D (PKD) family","G protein-coupled receptor kinases (GRKs)","Cyclin-dependent kinase-like (CDKL) family","RCK f
amily","CAMK1 family","STE11 family","CAMK-unique family","Vaccina related kinase (VRK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Other-unique family","Recept
or tyrosine kinases (RTKs)","CAMKK family","TAIRE subfamily","CDK1 subfamily","RSK subfamily","MKN subfamily","MST subfamily","Other DMPK family kinases","NuaK subfamily","Eta subfamily","Receptor ser
ine/threonine kinase (RSTK) family","KHS subfamily","Unc-51-like kinase (ULK) family","Interleukin-1 receptor-associated kinase (IRAK) family","Leucine-rich repeat kinase (LRRK) family","Dyrk1 subfami
ly","CDK4 subfamily","Delta subfamily","GSK subfamily","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","MSK subfamily","NAK family","PEK family","Numb-associated kinase (NAK) family","CDK8 sub
family","Mixed Lineage Kinase (MLK) family","GEK subfamily","CRK7 subfamily","CDK7 subfamily","CDK9 subfamily","CDK5 subfamily","IKK family","TAO subfamily","Erk7 subfamily","MSN subfamily","JNK subfa
mily","Opsin/rhodopsin kinases","HIPK subfamily","AMPK subfamily","Rho kinase","NKF4 family","Polo-like kinase (PLK) family","p70 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor famil
y","Meta subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type II receptor ser
ine/threonine kinases","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I receptor serine/threonine kinases","Abl family","Other PEK family kinases","MLK subfamily","Src family",
"TAK1 subfamily","Fak family","Janus kinase (JakA) family","HH498 subfamily","SRPK family","GRK4 subfamily","p38 subfamily","Csk family","Syk family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System",Disease,"Cell Cycle","Vesicle-mediated transport",Hemostasis,"Cellular res
ponses to external stimuli","Muscle contraction","Nervous system development","Signaling by GPCR","Metabolism of carbohydrates","Transmission across Chemical Synapses","RNA Polymerase II Transcription
","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Signaling by Hippo","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and second messengers","Si
gnaling by NODAL","Signaling by TGFB family members","Signaling by Non-Receptor Tyrosine Kinases",Mitotic,"Intracellular signaling by second messengers","Infectious disease","Membrane Trafficking","Me
tabolism of lipids","Cell surface interactions at the vascular wall","Cellular responses to stress","Cardiac conduction","Cytokine Signaling in Immune system","Disorders of Developmental Biology","MTO
R signalling","Axon guidance","GPCR downstream signalling","Glycogen metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor C
ascades","Signaling by VEGF","RHO GTPase Effectors","Fcgamma receptor (FCGR) dependent phagocytosis","Signaling by KIT in disease","Regulation of signaling by NODAL","Signaling by BMP","Signaling by P
TK6","Mitotic G1 phase and G1/S transition","DAG and IP3 signaling","SARS-CoV Infections","Leishmania infection","Clathrin-mediated endocytosis","Influenza Infection","trans-Golgi Network Vesicle Budd
ing","Signaling by Insulin receptor","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","HIV Infection","FLT3 signaling in disease","Signaling by PDGFR in disease","M Phase"
,"Sphingolipid metabolism","Cellular Senescence","Regulation of mitotic cell cycle","Ion homeostasis","PIP3 activates AKT signaling","Signaling by Interleukins","Signaling by WNT in cancer","Interfero
n Signaling","Mitotic G2-G2/M phases","Disorders of Nervous System Development","Signaling by NTRKs","mTORC1-mediated signalling","Response of EIF2AK1 (HRI) to heme deficiency","Signaling by TGF-beta 
Receptor Complex in Cancer","Semaphorin interactions","G alpha (q) signalling events","Glycogen breakdown (glycogenolysis)","Activation of NMDA receptors and postsynaptic events","Transcriptional Regu
lation by TP53","Toll Like Receptor 5 (TLR5) Cascade","VEGFA-VEGFR2 Pathway","RHO GTPases activate CIT","Transcriptional Regulation by VENTX","EPH-Ephrin signaling","Role of phospholipids in phagocyto
sis","G alpha (z) signalling events","Drug resistance of KIT mutants","Toll Like Receptor 2 (TLR2) Cascade","PTK6 promotes HIF1A stabilization","G0 and Early G1","G1 Phase","CaM pathway","SARS-CoV-1 I
nfection","Parasite infection","G alpha (i) signalling events","L1CAM interactions","Cargo recognition for clathrin-mediated endocytosis","NS1 Mediated Effects on Host Pathways","Golgi Associated Vesi
cle Biogenesis","Insulin receptor signalling cascade","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","HIV Life Cycle","Signaling by FLT3 ITD and TKD mutants",
"PTK6 Down-Regulation","RHO GTPases activate PKNs","Toll Like Receptor 4 (TLR4) Cascade","Host Interactions of HIV factors","Drug resistance of PDGFR mutants","Mitotic Metaphase and Anaphase","Sphingo
lipid de novo biosynthesis","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle proteins","PTEN Regulation","Interleukin-2 family signaling","Signaling by AMER1 mutants","I
nterferon alpha/beta signaling","G2/M Transition","Pervasive developmental disorders","Signaling by NTRK1 (TRKA)","Interleukin-1 family signaling","Negative regulation of the PI3K/AKT network","Loss o
f Function of SMAD2/3 in Cancer","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Gastrin-CREB signalling pathway via PKC and MAPK","Post NMDA receptor activation events","Regulati
on of TP53 Activity","MyD88 cascade initiated on plasma membrane","EPHA-mediated growth cone collapse","Dasatinib-resistant KIT mutants","Toll Like Receptor TLR6:TLR2 Cascade","Cyclin D associated eve
nts in G1","Calmodulin induced events","SARS-CoV-1 Genome Replication and Transcription","Leishmania phagocytosis","Visual phototransduction","Recycling pathway of L1","Inhibition of PKR","IRS-mediate
d signalling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","TP53 Regulates Transcription of DNA Repair Genes","Late Phase of HIV Life Cycle","STAT5 activation downstream of FLT3 ITD mutan
ts","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","MyD88-independent TLR4 cascade","The role of Nef in HIV-1 replication and disease pathogenesis","
Imatinib-resistant PDGFR mutants","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","EPHB-mediated forward signaling","Regulation of PTEN stability and 
activity","Interleukin-2 signaling","Interleukin-15 signaling","Truncations of AMER1 destabilize the destruction complex","Regulation of IFNA signaling","Sema4D in semaphorin signaling","Centrosome ma
turation","Loss of function of MECP2 in Rett syndrome","Signalling to ERKs","Interleukin-1 signaling","Signalling to ERK5",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","SMAD2/3 Phosphorylation Mot
if Mutants in Cancer","EGFR Transactivation by Gastrin","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated 
activation of RAS signaling","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Replication of the SARS-CoV-1 genome","FCGR3A-mediated phagocytosis","The phototransductio
n cascade","Activation of AMPK downstream of NMDARs","PI3K Cascade","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","TRIF(TICAM1)-mediated TLR4 signaling","Nef-
mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Sema4D induced cel
l migration and growth-cone collapse","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of phosphorylation of MECP2 at T308","Signalling to RAS","Nuclear En
velope (NE) Reassembly","Regulation of TP53 Activity through Acetylation","Long-term potentiation","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK target
s/ Nuclear events mediated by MAP kinases","RSK activation",Inactivation,"recovery and regulation of the phototransduction cascade","activated TAK1 mediates p38 MAPK activation","HIV Transcription Elo
ngation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","APC:Cdc20 mediated degradation of cel
l cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","p38MAPK events","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated h
uman TAK1","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","CREB phosphorylation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","Activation o
f the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Signaling by ERB
B2","Downregulation of ERBB2 signaling","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
{CDK1,CDK2,CDK4,CDK5,CDK6,CDK7,CDK8,CDK9,EGFR,PYGM}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{SCHEMBL1648766,"Flavopiridol hydrochloride",131740-09-5,131740095,"Alvocidib hydrochloride","Flavopiridol HCl","Alvocidib HCl","HL 275","HMR 1275",UNII-D48MS3A6N9,UNIID48MS3A6N9,"Flavopiridol (Alvoci
dib) HCl",D48MS3A6N9,"Alvocidib hydrochloride (USAN)",Flavopi,S2679}

> <pdid>
PD003362

> <targets>
{CDK}

> <classes>
{}

> <pubchem_cids>
{67107845,9910986}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 25  0  0  0  0            999 V2000
    2.4283   -5.7163    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5246   -7.2506    0.0000 O   0  0
    4.8054   -4.6666    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.1988   -1.5013    0.0000 C   0  0
   -6.4990   -0.7517    0.0000 C   0  0
   -7.7980   -1.5017    0.0000 O   0  0
    4.2566    0.5871    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16361

> <plate>
PLATE 004

> <well>
F9

> <supplier_cmpd_name>
PIK-93

> <ctcr_id>
2529

> <supplier_cmpd_id>
T2616

> <smiles>
CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IK9,PIK-93,PIK93,AKOS016362896,CCG-264899,CCG264899,CS-0203,CS0203,DB06836,SB19248,NCGC00346536-01,NCGC0034653601,NCGC00346536-06,NCGC0034653606,AC-32793,AC32793,AS-16222,AS16222,HY-12046,HY12046,SMR
004702780,FT-0761476,FT0761476,SW219245-1,SW2192451,X7414,W-5546,W5546,960P113,J-523090,J523090,Q27088391,593960-11-3,593960113,"PIK 93",CHEMBL1229535,N-(5-(4-CHLORO-3,N(5(4CHLORO3,S1489}

> <pdid>

> <targets>
{PI3K,VEGFR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{6852167}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 29  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    1.2873   -5.2494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 Cl  0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 19  1  0
 26 27  2  0
 27  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16362

> <plate>
PLATE 004

> <well>
F10

> <supplier_cmpd_name>
Purvalanol A

> <ctcr_id>
7683

> <supplier_cmpd_id>
T2059

> <smiles>
CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1

> <pd_targets>
{KMT2A,MEN1,STAT6,CDK1,MAPK3,SRC,CDK2,CDK4,CCNA1,CCNA2,CCND1,CDC28,CDK5,CDK5R1,MAPK1,MAPT,CYP1A2,PAK4,CCNE1,CCNE2,DYRK1A,LEF,CYP3A4,CYP2D6,INSR,KDM4E,HIF1A,CCNB1,TSHR,RORC,PFMRK,HSD17B10,CYP2C9,CCNB2,
CCNB3,PRKACA,PRKACB,PRKACG,CYP2C19,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein","Membrane receptor",Reader,Kinase,"Cytochrome P450",Protease,Eraser,"Family A G protein-coupled receptor","Nuclear recep
tor",Oxidoreductase,Bromodomain,"Protein Kinase","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Lysine demethylase","Peptide receptor (family A GP
CR)","Nuclear hormone receptor subfamily 1","Cysteine protease","CMGC protein kinase group","TK protein kinase group","Cytochrome P450 family 1A","STE protein kinase group","Metallo protease MAE clan"
,"Cytochrome P450 family 3A","Cytochrome P450 family 2D","Jumonji domain-containing","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","AGC protein kin
ase group","Cysteine protease CA clan","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","Cytochrome P450 1A1","STE protein kinase STE20 family","
CMGC protein kinase DYRK family","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2D6","Tyrosine protein kinase InsR family","Nuclear hormone receptor subfamily 1 group F member 3"
,"Cytochrome P450 2C9","AGC protein kinase PKA family","Cysteine protease C1A family","Cytochrome P450 2C19","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK2",
"STE protein kinase PAKB subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Transcription factors","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Nuclear h
ormone receptors","STAT transcription factors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CYP1 family","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CY
P3 family","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","Cyclin-dependent kinase (CDK) family","Mitogen
-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CDK1 subfamily","ERK subfamily","Non-rece
ptor tyrosine kinases (nRTKs)","CDK4 subfamily","PAKB subfamily","Dyrk1 subfamily","CDK5 subfamily","Receptor tyrosine kinases (RTKs)","Src family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Signal Transduction","Gene expression (Transcription)","Neuronal System",Metabolism,"Developmental Biology",Disease,"Cellular responses to external stimuli","Innate Immu
ne System",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations","Nervous system development","Infectious d
isease","Metabolism of lipids","Intracellular signaling by second messengers","Cellular responses to stress","Metabolism of amino acids and derivatives","Cytosolic sensors of pathogen-associated DNA",
"Regulation of mitotic cell cycle","Toll-like Receptor Cascades","Signaling by NTRKs","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynapti
c signal transmission","Phase I - Functionalization of compounds","Axon guidance","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates A
KT signaling","Cellular response to hypoxia","Leishmania infection","Branched-chain amino acid catabolism","STING mediated induction of host immune responses","APC/C-mediated degradation of cell cycle
 proteins","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","G1 Phase","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - a
rranged by substrate type","Signaling by ROBO receptors","G0 and Early G1","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT network","Oxy
gen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Ethanol oxidation","STAT6-mediated induction of 
chemokines","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","Regulation of TP53 Activity","Cyclin D ass
ociated events in G1","Post NMDA receptor activation events",Xenobiotics,"Activation of RAC1","Biosynthesis of maresins",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response fa
vouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Signalling to RAS","Regulati
on of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation
","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the ce
ll cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets",
"ERKs are inactivated"}

> <broad_targets>
{CDK1,CDK2,CDK4,CDK5,CSNK1G3,RPS6KA1,SRC}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"purvalanol A",212844-53-6,212844536,Purv,2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine,2(1RIsopropyl2hydroxyethylamino)6(3chloroanilino)9isopropylpurine,6-((3-chloro)ani
lino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurine,6((3chloro)anilino)2(isopropyl2hydroxyethylamino)9isopropylpurine,CHEMBL23327,UNII-YP483E75C4,UNIIYP483E75C4,NG-60,NG60,CHEBI:47600,"NG 60",YP
483E75,1580,"Purvalanol A"}

> <pdid>
PD006424

> <targets>
{cdk}

> <classes>
{}

> <pubchem_cids>
{456214}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 37 40  0  0  0  0            999 V2000
    6.4894   -3.7601    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -4.0450    5.2297    0.0000 C   0  0
   -5.5133    5.5365    0.0000 C   0  0
   -6.1303    6.9018    0.0000 C   0  0
   -7.6237    7.0513    0.0000 C   0  0
   -8.4990    5.8332    0.0000 O   0  0
   -8.2418    8.4190    0.0000 N   0  0
   -9.7351    8.5685    0.0000 C   0  0
  -10.3548    9.9345    0.0000 C   0  0
  -11.8477   10.0809    0.0000 C   0  0
  -12.7209    8.8613    0.0000 C   0  0
  -12.1013    7.4953    0.0000 C   0  0
  -12.9745    6.2756    0.0000 F   0  0
  -10.6084    7.3488    0.0000 C   0  0
   -6.2588    4.2348    0.0000 N   0  0
   -5.2512    3.1236    0.0000 N   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
 19 31  1  0
 31 32  1  0
 32 17  2  0
 15 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 14  1  0
 36 37  2  0
 37 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16363

> <plate>
PLATE 004

> <well>
F11

> <supplier_cmpd_name>
Barasertib

> <ctcr_id>
5723

> <supplier_cmpd_id>
T2602

> <smiles>
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

> <pd_targets>
{MAP2K2,ABL1,KIT,RET,FLT1,CHEK2,ERBB4,CDK13,EGFR,LYN,CDK16,KDR,AURKA,FLT3,MAP3K20,CDK11B,MUSK,IRAK3,SRMS,STK36,AURKB,AURKC,AXL,BLK,ERBB2,LTK,PAK1,LCK,PDGFRB,RPS6KB1,CDK11A,PDGFRA,TEK,CIT,AAK1,YES1,MAP
3K7,BTK,TNIK,PLK4,HCK,RIPK2,DSTYK,CSK,FLT4,MET,MKNK2,TTK,CSF1R,CDK7,MAP2K1,ANKK1,STK10,CDKL2,HIPK3,EIF2AK1,HIPK2,TIE1,MAP4K4,MAP4K5,MAP3K19,DDR1,HIPK4,TUBA1A,EPHB6,MAP4K2,MAP2K5,CSNK1D,DDR2,MST1R,ZAP7
0}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Other protein 
kinase group","TKL protein kinase group","AGC protein kinase group","CK1 protein kinase group","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR fami
ly","Tyrosine protein kinase Ret family","Tyrosine protein kinase VEGFR family","CAMK protein kinase RAD53 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","CMGC prot
ein kinase CDK family","Other protein kinase AUR family","TKL protein kinase MLK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Other protein kinase ULK family","Tyros
ine protein kinase Axl family","Tyrosine protein kinase Alk family","STE protein kinase STE20 family","AGC protein kinase RSK family","Tyrosine protein kinase Tie family","AGC protein kinase DMPK fami
ly","Other protein kinase NAK family","Tyrosine protein kinase Tec family","Other protein kinase PLK family","TKL protein kinase RIPK family","Tyrosine protein kinase Csk family","Tyrosine protein kin
ase Met family","CAMK protein kinase MAPKAPK family","Other protein kinase TTK family","CMGC protein kinase CDKL family","CMGC protein kinase DYRK family","Other protein kinase PEK family","STE protei
n kinase STE11 family","Tyrosine protein kinase DDR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase TAIRE subfamily","TKL protein kinase MLK subfamily
","CMGC protein kinase PITSLRE subfamily","Tyrosine protein kinase Srm","STE protein kinase PAKA subfamily","AGC protein kinase p70 subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase T
AK1 subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase HIPK subfamily","Othe
r protein kinase HRI","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/
calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","STE7 family","TK: Tyrosine kinase","CAMK-like (CA
MKL) family","Cyclin-dependent kinase (CDK) family","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","RSK family","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Cycl
in-dependent kinase-like (CDKL) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Non-receptor tyrosine kinases (nRTKs)","Receptor 
tyrosine kinases (RTKs)","CHK1 subfamily","CRK7 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","PITSLRE subfamily","Interleukin-1 receptor-associated kin
ase (IRAK) family","Unc-51-like kinase (ULK) family","PAKA subfamily","p70 subfamily","Other DMPK family kinases","NAK family","MSN subfamily","Polo-like kinase (PLK) family","Receptor interacting pro
tein kinase (RIPK) family","Other-unique family","MKN subfamily","TTK family","CDK7 subfamily","SLK subfamily","HIPK subfamily","PEK family","KHS subfamily","STE20 subfamily","Abl family","Type III RT
Ks: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family",
"Src family","MLK subfamily","Type IX RTKs: MuSK","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XII RTKs: TIE fa
mily of angiopoietin receptors","TAK1 subfamily","Tec family","Csk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Other PEK family kinases","Type XVI RTKs: DDR (collagen recept
or) family","Type XIII RTKs: Ephrin receptor family","Syk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Gene expression (Transcription)","Neuronal System","Cell Cycle","Extracellular matrix organization","Immune System","Vesicle-mediated transport"
,"Cellular responses to external stimuli","Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Nervous syst
em development","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"ECM proteoglycans","Innate Immune System","Signaling by Non-Receptor Tyrosine Kin
ases","Intracellular signaling by second messengers","MTOR signalling","MAPK family signaling cascades","Signaling by Rho GTPases","Membrane Trafficking","Cellular responses to stress","Non-integrin m
embrane-ECM interactions","Adaptive Immune System","Signaling by NTRKs","Leishmania infection","Signaling by KIT in disease","Axon guidance","Signaling by VEGF","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Signaling by Insulin receptor","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by PTK6","M Ph
ase","HIV Infection","PIP3 activates AKT signaling","mTORC1-mediated signalling","Signaling by PDGFR in disease","MAPK1/MAPK3 signaling","RHO GTPase Effectors","Clathrin-mediated endocytosis","Cellula
r Senescence","Oncogenic MAPK signaling","Neutrophil degranulation","Response of EIF2AK1 (HRI) to heme deficiency","Signaling by MST1","TCR signaling","Signaling by NTRK1 (TRKA)","Parasite infection",
"Drug resistance of KIT mutants","RET signaling","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling
 events","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","G2/M Transition","Toll Like Receptor 2 (TLR2) Cascade","PTK6 Down-Regulation","Mitotic 
Metaphase and Anaphase","Transcriptional regulation by RUNX1","Semaphorin interactions","EPH-Ephrin signaling","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Drug re
sistance of PDGFR mutants","RAF/MAP kinase cascade","RHO GTPases activate CIT","Cargo recognition for clathrin-mediated endocytosis","Toll Like Receptor 4 (TLR4) Cascade","Oxidative Stress Induced Sen
escence","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Transcriptional Regulation by VENTX","HIV Life Cycle","Generation of second messenger molecules","Signalling to ERKs","Leishm
ania phagocytosis","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","Post NMDA receptor activation events","TP53 Regulates Transcr
iption of DNA Repair Genes","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","IRS-mediated s
ignalling","Centrosome maturation","Toll Like Receptor TLR6:TLR2 Cascade","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Sema4D in semaphorin signaling","EPHB-m
ediated forward signaling","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","MyD88-independent TLR4 c
ascade","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS mutants","Late Phase of HIV Life Cycle","Signalling to ERK5","Prolonged ERK activation events","FCGR3A-mediated phagoc
ytosis","Regulation of TP53 Expression and Degradation","Long-term potentiation","EGFR Transactivation by Gastrin","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Phosphorylation
","PI3K Cascade","Recruitment of mitotic centrosome proteins and complexes","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Separation of Sister Chromatids","Sema4D induced cell migration and
 growth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase
 microtubule organization from the centrosome","Nef and signal transduction","MAP kinase activation","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Fr
s2-mediated activation","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes","activ
ated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC799356,s1147,ZINC16697102,AKOS025404840,BDBM50466808,MFCD10687152,NSC757444,722544-51-6,722544516,AZD1152-HQPA,AZD1152HQPA,AZD-1152HQPA,"Barasertib (AZD1152-HQPA)","Barasertib (AZD1152HQPA)",baras
ertib-hQPA,barasertibhQPA,UNII-29P8LWS24N,UNII29P8LWS24N,AZD-1152-HQPA,"INH 34","AZD1152 HPQA",29P8LWS24N,CHEMBL215152,INH-34,INH34,Bar,T2602,S1147,Barasertib,barasertib,AZD1152-HQPA(Barasertib)}

> <pdid>
PD003227

> <targets>
{Aurora B,Aurora,Aurora Kinase,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{16007391}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0
   -6.4990    5.2524    0.0000 O   0  0
   -5.2012    7.5037    0.0000 C   0  0
   -6.4992    8.2556    0.0000 C   0  0
   -6.4971    9.7556    0.0000 C   0  0
   -5.1970   10.5038    0.0000 C   0  0
   -5.1949   12.0038    0.0000 Cl  0  0
   -3.8990    9.7520    0.0000 C   0  0
   -3.9011    8.2520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16364

> <plate>
PLATE 004

> <well>
G2

> <supplier_cmpd_name>
GSK3787

> <ctcr_id>
7446

> <supplier_cmpd_id>
T1941

> <smiles>
FC(F)(F)c1ccc(nc1)[S](=O)(=O)CCNC(=O)c2ccc(Cl)cc2

> <pd_targets>
{PPARD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GSK3787,188591-46-0,188591460,GSK-3787,"GSK 3787",4-Chloro-N-(2-((5-(trifluoromethyl)-2-pyridinyl)sulfonyl)ethyl)benzamide,4ChloroN(2((5(trifluoromethyl)2pyridinyl)sulfonyl)ethyl)benzamide,CHEMBL5986
08,4-chloro-N-(2-(5-(trifluoromethyl)pyridin-2-yl)sulfonylethyl)benzamide,4chloroN(2(5(trifluoromethyl)pyridin2yl)sulfonylethyl)benzamide,Benzamide,4-chloro-N-(2-((5-(trifluoromethyl)-2-py,4chloroN(2(
(5(trifluoromethyl)2py,T1941,S8025}

> <pdid>
PD010261

> <targets>
{PPAR}

> <classes>
{}

> <pubchem_cids>
{2800647}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 N   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16365

> <plate>
PLATE 004

> <well>
G3

> <supplier_cmpd_name>
SRPIN340

> <ctcr_id>
11589

> <supplier_cmpd_id>
T1954

> <smiles>
FC(F)(F)c1cc(NC(=O)c2ccncc2)c(cc1)N1CCCCC1

> <pd_targets>
{SRPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase SRPK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SRPK family"}

> <pathway_reactome>
{}

> <broad_targets>
{SRPK1,SRPK2}

> <broad_moa>
{"serine arginine protein kinase inhibitor"}

> <synonyms>
{SRPIN340,218156-96-8,218156968,"SRPIN 340",N-(2-(Piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide,N(2(Piperidin1yl)5(trifluoromethyl)phenyl)isonicotinamide,"SRPK inhibitor",SRPIN-340,N-(2-(1
-Piperidinyl)-5-(trifluoromethyl)phenyl)-4-pyridinecarboxamide,N(2(1Piperidinyl)5(trifluoromethyl)phenyl)4pyridinecarboxamide,CHEMBL4064277,N-(2-piperidin-1-yl-5-(trifluoromethyl,N(2piperidin1yl5(trif
luoromethyl,T1954}

> <pdid>
PD010372

> <targets>
{"Other Kinases",SRPK1,SRPK,"Virus Protease"}

> <classes>
{Tyrosine Kinase/Adaptors,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2797577}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 29 33  0  0  0  0            999 V2000
    6.4900   -5.2616    0.0000 C   0  0
    5.1886   -6.0075    0.0000 C   0  0
    5.1838   -7.5075    0.0000 C   0  0
    3.8824   -8.2533    0.0000 O   0  0
    2.5858   -7.4992    0.0000 C   0  0
    2.5905   -5.9992    0.0000 C   0  0
    3.8919   -5.2532    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4968   -0.7536    0.0000 C   0  0
    7.8815   -0.6869    0.0000 C   0  0
    7.1316   -1.9860    0.0000 C   0  0
    6.4969    0.7472    0.0000 S   0  0
    7.7956    1.4979    0.0000 O   0  0
    6.4964    2.2472    0.0000 O   0  0
    5.1977    1.4969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  1  0
 22 18  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
 23 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16366

> <plate>
PLATE 004

> <well>
G4

> <supplier_cmpd_name>
AZ20

> <ctcr_id>
4772

> <supplier_cmpd_id>
T1958

> <smiles>
CC1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C

> <pd_targets>
{PIK3CA,MTOR,KCNH2,ATR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Lipid modifying kinases",Atypical,"Potassium channels",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidy
l inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","FRAP subfamily","ATR subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Muscle contraction","DNA Repair","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cardi
ac conduction","DNA Double-Strand Break Repair","Signaling by FGFR in disease","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Homology Directed Repair","Signaling by FGFR1 in diseas
e","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","FGFR1 mutant receptor activation","Regulation of TP53 Activity","HDR through Homo
logous Recombination (HRR)","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATR,MTOR}

> <broad_moa>
{"ATR kinase inhibitor"}

> <synonyms>
{HMS3652P18,HMS3672M21,HMS3750K17,BCP09895,AKOS026750283,AK175518,DA-35313,DA35313,T1958,S7050,AZ20}

> <pdid>
PD010639

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{75184787}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 29  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20  3  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16367

> <plate>
PLATE 004

> <well>
G5

> <supplier_cmpd_name>
DBEQ

> <ctcr_id>
5040

> <supplier_cmpd_id>
T1969

> <smiles>
C(Nc1nc(NCc2ccccc2)c3ccccc3n1)c4ccccc4

> <pd_targets>
{MAP4K2,BCL2A1,UBE2N,RAD52}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Kinase,Aminoacyltransferase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","KHS subfamily"}

> <pathway_reactome>
{"Immune System","DNA Repair","Innate Immune System","DNA Double-Strand Break Repair","Toll-like Receptor Cascades","Homology Directed Repair","Toll Like Receptor 4 (TLR4) Cascade","HDR through Homolo
gous Recombination (HRR) or Single Strand Annealing (SSA)","MyD88-independent TLR4 cascade","HDR through Single Strand Annealing (SSA)","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruitment 
mediated by RIP1"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{DBeQ,177355-84-9,177355849,"N2,N4-dibenzylquinazoline-2,4-diamine","N2,N4dibenzylquinazoline2,4diamine","N,N'-dibenzylquinazoline-2,4-diamine","N,N'dibenzylquinazoline2,4diamine","2-N,4-N-dibenzylqui
nazoline-2,4-diamine","2N,4Ndibenzylquinazoline2,4diamine",KUC105555N,"2,4-Quinazolinediamine, N,N'-bis(phenylmethyl)-","2,4Quinazolinediamine, N,N'bis(phenylmethyl)",C22H20N4,MLS000769571,SMR00223918
8,SMR000434303,N,T1969,4417,S7199,DBEQ}

> <pdid>
PD003408

> <targets>
{p97,Others,Apoptosis,Autophagy}

> <classes>
{Ubiquitin,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{676352}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 14 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -3.9014    6.7525    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16368

> <plate>
PLATE 004

> <well>
G6

> <supplier_cmpd_name>
BAY 11-7082

> <ctcr_id>
7710

> <supplier_cmpd_id>
T1902

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)\C=C\C#N

> <pd_targets>
{ALD,RORC,ALDH1A1,FFP,REP,MAPT,NFKB1,NFKB2,RELA,NLRP3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Unclassified protein","Nuclear receptor",Oxidoreductase,Transferase,Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear ho
rmone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamil
y"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Nuclear hormone receptors","Anti-infective targets","Catalytic receptors","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","Viral protein targets"
,"Pattern recognition receptors",Atypical,"Coronavirus (CoV) proteins","NOD-like receptor family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Neuronal System","Immune System","RNA Polymerase II Transcription","Biological oxidations","Infectious disease","Transmission across Chemical Syn
apses","Innate Immune System","Generic Transcription Pathway","Phase I - Functionalization of compounds","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Toll-l
ike Receptor Cascades","Leishmania infection","Transcriptional regulation by RUNX3","Ethanol oxidation","SARS-CoV-2 Infection","Activation of NMDA receptors and postsynaptic events","Toll Like Recepto
r 5 (TLR5) Cascade","Cell recruitment (pro-inflammatory response)","Transcriptional Regulation by TP53","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-2 Genome Replication and Transcri
ption","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Purinergic signaling in leishmaniasis infection","Regulation of TP53 Activity","Replication of the SARS-CoV-
2 genome","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradat
ion"}

> <broad_targets>
{RELA}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{"AY 11708","bay 11-7082","bay 117082",19542-67-7,19542677,(E)-3-Tosylacrylonitrile,(E)3Tosylacrylonitrile,(E)-3-(p-Toluenesulfonyl)acrylonitrile,(E)3(pToluenesulfonyl)acrylonitrile,"Bay 11-7821","Bay
 117821",BAY-11-7082,BAY117082,BAY11-7082,UNII-4Y5G2A4F6O,UNII4Y5G2A4F6O,(E)-3-(4-Methylphenyl)sulfonylprop-2-enenitrile,(E)3(4Methylphenyl)sulfonylprop2enenitrile,BAY-11-7821,BAY117821,3-(4-methylphe
nylsulfonyl)-2-propenenit,3(4methylphenylsulfonyl)2propenenit,"EMD 196870",EI-278,196870,"BAY 11-7082"}

> <pdid>
PD002682

> <targets>
{"IKK pathway"}

> <classes>
{}

> <pubchem_cids>
{5353431}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 31 33  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    5.2111    5.9837    0.0000 N   0  3
    6.5065    5.2274    0.0000 O   0  0
    5.2189    7.4837    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 N   0  3
   -1.2737   -8.2485    0.0000 O   0  0
   -3.8715   -8.2616    0.0000 O   0  5
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
 31  5  1  0
M  CHG  4  15   1  17  -1  28   1  30  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16369

> <plate>
PLATE 004

> <well>
G7

> <supplier_cmpd_name>
B-AP15

> <ctcr_id>
11456

> <supplier_cmpd_id>
T1932

> <smiles>
C=CC(=O)N1C/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)/C(=C/c2ccc(cc2)[N+](=O)[O-])/C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AP1,b-AP15,bAP15,1009817-63-3,1009817633,NSC687852,"NSC 687852","(3E,5E)-1-Acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one","(3E,5E)1Acryloyl3,5bis(4nitrobenzylidene)piperidin4one","NSC 687852 (b
-AP15)","NSC 687852 (bAP15)","(3E,5E)-3,5-bis((4-nitrophenyl)methylidene)-1-prop-2-enoylpiperidin-4-one","(3E,5E)3,5bis((4nitrophenyl)methylidene)1prop2enoylpiperidin4one",(3E,5E)-1-acryloyl-3,5E)1acr
yloyl3,5-bis(4-nitrobenzylid,5bis(4nitrobenzylid,T1932,B-AP15}

> <pdid>
PD012655

> <targets>
{UCH-L5}

> <classes>
{Ubiquitination}

> <pubchem_cids>
{5351435}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
   -2.6933   -6.3162    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7603   -8.0518    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0059   -1.5004    0.0000 C   0  0
   -1.3785   -0.8955    0.0000 O   0  0
    1.2903   -0.7456    0.0000 N   0  0
    1.4385    0.7453    0.0000 C   0  0
    0.2199    1.6214    0.0000 C   0  0
   -1.1462    1.0017    0.0000 C   0  0
   -2.3659    1.8748    0.0000 C   0  0
   -3.7319    1.2551    0.0000 Cl  0  0
   -2.2196    3.3677    0.0000 C   0  0
   -0.8536    3.9874    0.0000 C   0  0
    0.3661    3.1143    0.0000 C   0  0
    1.7321    3.7341    0.0000 Cl  0  0
    2.4080   -1.7447    0.0000 C   0  0
    3.8992   -1.5823    0.0000 C   0  0
    4.7854   -2.7925    0.0000 C   0  0
    4.1805   -4.1651    0.0000 C   0  0
    5.0667   -5.3753    0.0000 Cl  0  0
    2.6893   -4.3275    0.0000 C   0  0
    1.8030   -3.1173    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25  6  1  0
 25 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16370

> <plate>
PLATE 004

> <well>
G8

> <supplier_cmpd_name>
LDN-57444

> <ctcr_id>
7341

> <supplier_cmpd_id>
T1924

> <smiles>
CC(=O)O\N=C/1\C(=O)N(Cc2cc(Cl)ccc2Cl)c3ccc(Cl)cc13

> <pd_targets>
{UCHL5,UCHL3,UCHL1}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C12 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C12: Ubiquitin C-terminal hydrolase"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins","Signaling by TGFB family members","Post-translational protein modification","Signaling by TGF-beta Receptor Complex",Deubiquitination,"TGF-beta recepto
r signaling activates SMADs","UCH proteinases","Downregulation of TGF-beta receptor signaling"}

> <broad_targets>
{}

> <broad_moa>
{"ubiquitin C-terminal hydrolase inhibitor"}

> <synonyms>
{DN5744,"DN 5744",LDN-57444,LDN57444,"LDN 57444",668467-91-2,668467912,"668467 91 2","(Z)-3-(acetoxyimino)-5-chloro-1-(2,5-dichlorobenzyl)indolin-2-one.","(Z)3(acetoxyimino)5chloro1(2,5dichlorobenzyl)
indolin2one.","(Z) 3 (acetoxyimino) 5 chloro 1",S7135}

> <pdid>
PD010605

> <targets>
{Proteasome}

> <classes>
{}

> <pubchem_cids>
{51537051}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    8.7484    4.8332    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 C   0  0
    5.4984    5.5498    0.0000 N   0  0
    6.2484    4.2507    0.0000 N   0  0
    5.2447    3.1360    0.0000 C   0  0
    2.9122    6.2341    0.0000 C   0  0
    1.4884    5.7621    0.0000 O   0  0
    3.2150    7.7041    0.0000 N   0  0
    2.0940    8.7020    0.0000 C   0  0
    2.3945   10.1716    0.0000 C   0  0
    1.2721   11.1667    0.0000 C   0  0
   -0.1509   10.6922    0.0000 N   0  0
   -0.4514    9.2227    0.0000 C   0  0
    0.6710    8.2276    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  4 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16371

> <plate>
PLATE 004

> <well>
G9

> <supplier_cmpd_name>
AT 7519 hydrochloride salt

> <ctcr_id>
11461

> <supplier_cmpd_id>
T1778

> <smiles>
Cl.Cc1c(C(=O)Nc2c([nH]nc2)C(=O)NC2CCNCC2)c(Cl)ccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AT 7519 Hydrochloride","AT 7519 HCL",AKOS025117569,AC-29009,AC29009,135P915,T1778,"AT 7519 hydrochloride salt"}

> <pdid>
PD055796

> <targets>
{CDK2/CyclinA,CDK4/CyclinD1,CDK5/p35,CDK9/CyclinT,GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Cell Cycle/Checkpoint","Stem Cells"}

> <pubchem_cids>
{91669601}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 26  1  0
 26 27  2  0
 27  9  1  0
 27 13  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16372

> <plate>
PLATE 004

> <well>
G10

> <supplier_cmpd_name>
BMH-21

> <ctcr_id>
11590

> <supplier_cmpd_id>
T1767

> <smiles>
CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12

> <pd_targets>
{POLR1A}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","Epigenetic regulation of gene expression","Negative epigenetic regulation of rRNA expression","NoRC negatively regulates rRNA expression"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MH2,bmh-21,bmh21,896705-16-1,896705161,"BMH 21",BMH21,CHEMBL3289398,SCHEMBL13248367,DTXSID10393157,EX-A527,EXA527,BCP13273,ZINC2957471,2274AH,BDBM50019324,MFCD27225377,NSC751342,s7718,AKOS005021577,C
CG-268163,CCG268163,CS-3557,CS3557,NSC-751342,NCGC00386424-05,NCGC0038642405,AC-33064,AC33064,AK341036,AS-55835,AS55835,BMH,T1767,BMH-21}

> <pdid>
PD012845

> <targets>
{"RNA polymerase I"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3508054}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 39 43  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.5617   -2.0571    0.0000 C   0  0
   -8.5617   -0.5571    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 N   0  0
    3.8787    3.7539    0.0000 C   0  0
    2.5835    2.9972    0.0000 O   0  0
    3.8704    5.2547    0.0000 C   0  0
    2.5670    5.9988    0.0000 C   0  0
    2.5565    7.4988    0.0000 C   0  0
    1.2523    8.2398    0.0000 C   0  0
   -0.0415    7.4808    0.0000 C   0  0
   -0.0311    5.9809    0.0000 C   0  0
    1.2731    5.2399    0.0000 C   0  0
   -1.3257    5.2215    0.0000 C   0  0
   -2.6303    5.9616    0.0000 F   0  0
   -1.3148    3.7215    0.0000 F   0  0
   -2.6191    4.4619    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 12 19  1  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 22 23  3  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16373

> <plate>
PLATE 004

> <well>
G11

> <supplier_cmpd_name>
TAK632

> <ctcr_id>
4647

> <supplier_cmpd_id>
T1886

> <smiles>
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F

> <pd_targets>
{TEK,PDGFB,AURKB,MAPK14,CCNB1,CDK1,PDGFRB,RIPK1,BRAF,RAF1,CHEK1,IKBKB,FGFR3,RIPK3,PDGFA,CCNA2,CDK2,KDR,GSK3B,MAP2K1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","TKL protein kinase group","CAMK protein kinase group","STE protei
n kinase group","Tyrosine protein kinase Tie family","Other protein kinase AUR family","CMGC protein kinase MAPK family","CMGC protein kinase CDK family","Tyrosine protein kinase PDGFR family","TKL pr
otein kinase RIPK family","TKL protein kinase RAF family","CAMK protein kinase CAMK1 family","Other protein kinase IKK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR fami
ly","CMGC protein kinase GSK family","STE protein kinase STE7 family","CMGC protein kinase p38 subfamily","CMGC protein kinase CDC2 subfamily","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","CAMK-like (CAMKL) fami
ly","Glycogen synthase kinase (GSK) family","STE7 family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","p38 subfamily","Receptor interacting protein kinase (RIPK) family","RAF famil
y","CHK1 subfamily","IKK family","GSK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth facto
r) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","DNA Repair",Disease,"MAPK family signaling cascades","Intracellular signaling by second messengers",Mitotic,"Innate Immune System","Signaling by Re
ceptor Tyrosine Kinases","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","MAPK1/MAPK3 signaling","PIP3 activate
s AKT signaling","M Phase","Toll-like Receptor Cascades","Signaling by NTRKs","Homology Directed Repair","Signaling by FGFR in disease","Signaling by VEGF","SARS-CoV Infections","RAF/MAP kinase cascad
e","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR3 in disease","VEGFA-VEGFR2 Pathway","SARS-CoV-1 Infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic 
Anaphase","MyD88 cascade initiated on plasma membrane","MyD88-independent TLR4 cascade","Signalling to ERKs","Negative regulation of MAPK pathway","HDR through Homologous Recombination (HRR)","Signali
ng by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","SARS-CoV-1 Genome Replication and Transcription","Separation of Sister Chromatids","MAP kinase activation","TRIF(TICAM1)-medi
ated TLR4 signaling","Prolonged ERK activation events","Negative feedback regulation of MAPK pathway","Homologous DNA Pairing and Strand Exchange","FGFR3 mutant receptor activation","Replication of th
e SARS-CoV-1 genome","MAPK targets/ Nuclear events mediated by MAP kinases","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","Presynaptic phase of homologous DNA pairing and stran
d exchange","Signaling by activated point mutants of FGFR3","Frs2-mediated activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{TAK-632,TAK632,1228591-30-7,1228591307,C27H18F4N4O3S,4ksp,1SU,SCHEMBL823682,CHEMBL3125890,BDBM99471,GTPL10387,EX-A242,EXA242,SYN1203,"TAK 632",CHEBI:167673,HMS3653M08,HMS3673M07,AOB87729,BCP08426,"TA
K 632; TAK 632",2742AH,MFCD26960965,NSC778809,s7291,ZINC68208189,AKO,T1886,S7291}

> <pdid>
PD010363

> <targets>
{Raf,Aurora Kinase}

> <classes>
{MAPK,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway}

> <pubchem_cids>
{46209401}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 33 38  0  0  0  0            999 V2000
    1.2951   -5.2547    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 N   0  0
    2.5895   -6.0034    0.0000 N   0  0
    4.1872   -9.7254    0.0000 C   0  0
    3.3014  -10.9347    0.0000 C   0  0
    3.9068  -12.3071    0.0000 C   0  0
    5.3980  -12.4690    0.0000 C   0  0
    6.2839  -11.2586    0.0000 C   0  0
    5.6784   -9.8874    0.0000 C   0  0
    6.2932   -8.5192    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 20  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16374

> <plate>
PLATE 004

> <well>
H2

> <supplier_cmpd_name>
Inauhzin

> <ctcr_id>
11591

> <supplier_cmpd_id>
T1887

> <smiles>
CCC(Sc1nc2c(nn1)c1ccccc1[nH]2)C(=O)N1c2ccccc2Sc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{s6744,inauhzin,309271-94-1,309271941,CBKinase1_002235,CBKinase1002235,CBKinase1-002235,"CBKinase1 002235",CBKinase1_014635,CBKinase1014635,CBKinase1-014635,"CBKinase1 014635",Oprea1_520286,Oprea15202
86,Oprea1-520286,"Oprea1 520286",Oprea1_774067,Oprea1774067,Oprea1-774067,"Oprea1 774067",SCHEMBL12821588,AOB1271,EX-A360,EXA360,SYN5075,BCP08991,3735AH,MFCD01819836,STK760853,AKOS001755077,MCULE-1250
539740,MCULE1250539740,AS-16441,AS16441,DA-33531,DA33531,HY-15869,HY15869,FT-0700284,FT0700284,J-018196,J018196,T1887,Inauhzin}

> <pdid>
PD012521

> <targets>
{SIRT1,MDM-2/p53,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5494506}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 20 21  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16375

> <plate>
PLATE 004

> <well>
H3

> <supplier_cmpd_name>
CI994

> <ctcr_id>
415

> <supplier_cmpd_id>
T1888

> <smiles>
CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N

> <pd_targets>
{HDAC1,HDAC3,HDAC2,HDAC10,HDAC11,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 bindin
g ability to the NCoR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Tacedinaline,112522-64-2,112522642,ci-994,ci994,4-acetamido-N-(2-aminophenyl)benzamide,4acetamidoN(2aminophenyl)benzamide,Acetyldinaline,"CI 994",4-acetylamino-N-(2'-aminophenyl)benzamide,4acetylamin
oN(2'aminophenyl)benzamide,"CI994 (Tacedinaline)",Tacedinalina,"Goe 5549",Goe-5549,Goe5549,"PD 123654",N-acetyldinaline,Nacetyldinaline,PD-123654,PD123654,T1888,S2818,CI994}

> <pdid>
PD003432

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2746}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 S   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16376

> <plate>
PLATE 004

> <well>
H4

> <supplier_cmpd_name>
XAV-939

> <ctcr_id>
1039

> <supplier_cmpd_id>
T1878

> <smiles>
Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F

> <pd_targets>
{PARP2,TNKS,TNKS2,PARP1,PARP14,PARP3,PARP4,WNT3A,AXIN2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction",Disease,"Base Excision Repair","Intracellular signaling by second messengers","Infectious disease","Diseases of signal transduction by growth factor receptors and s
econd messengers","Signaling by WNT","Resolution of Abasic Sites (AP sites)","PIP3 activates AKT signaling","Influenza Infection","SARS-CoV Infections","Signaling by WNT in cancer","TCF dependent sign
aling in response to WNT","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","S
ignaling by RNF43 mutants","Formation of the beta-catenin:TCF transactivating complex","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","vRNA Synthesis","Tr
anslation of structural proteins","Binding of TCF/LEF:CTNNB1 to target gene promoters","Maturation of nucleoprotein"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{XAV939,XAV_939,"XAV 939",S1180,XAV-939}

> <pdid>
PD011102

> <targets>
{Wnt/beta-catenin}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{2726824}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    6.3090   -5.7131    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6109    7.4988    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7616   -9.1692    0.0000 C   0  0
   -2.6947   -6.3191    0.0000 C   0  0
   -3.6951   -7.4368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  9 16  2  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
 18 19  1  0
 19  5  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16377

> <plate>
PLATE 004

> <well>
H5

> <supplier_cmpd_name>
Pracinostat

> <ctcr_id>
7417

> <supplier_cmpd_id>
T1890

> <smiles>
CCCCc1nc2cc(\C=C\C(=O)NO)ccc2n1CCN(CC)CC

> <pd_targets>
{HDAC2,HDAC5,HDAC11,HDAC3,HDAC10,HDAC6,HDAC4,HDAC8,HDAC1,HDAC9,HDAC7}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IV","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental
 Biology",Mitotic,"Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","M Phase","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+PEST 
Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+
PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Mitotic Anaphase","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability
 to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
{HDAC1,HDAC10,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Pracinostat,929016-96-6,929016966,SB939,"SB 939","Pracinostat (SB939)",SB-939,UNII-GPO2JN4UON,UNIIGPO2JN4UON,GPO2JN4UON,CHEMBL1851943,"Pracinostat (INN)",pracinostatum,"SB939,Pracinostat",Pracinostat
(SB939),"SB939 (Pracinostat)",cc-70,cc70,MLS006011217,SCHEMBL833,S1515}

> <pdid>
PD010994

> <targets>
{HDAC}

> <classes>
{}

> <pubchem_cids>
{49855250}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 44 48  0  0  0  0            999 V2000
    7.7876   -1.5032    0.0000 C   0  0
    7.7897   -3.0040    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1893   -7.5079    0.0000 C   0  0
    6.4870   -8.2602    0.0000 O   0  0
    3.8884   -8.2564    0.0000 N   0  0
    3.8853   -9.7572    0.0000 C   0  0
    2.5863  -10.5073    0.0000 N   0  0
    2.5862  -12.0073    0.0000 C   0  0
    1.2871  -12.7572    0.0000 C   0  0
    1.2870  -14.2572    0.0000 C   0  0
    2.5860  -15.0073    0.0000 C   0  0
    3.8851  -14.2573    0.0000 C   0  0
    3.8852  -12.7573    0.0000 C   0  0
    5.1843  -12.0074    0.0000 C   0  0
    6.4855  -12.7552    0.0000 O   0  0
    7.7842  -12.0030    0.0000 C   0  0
    9.0855  -12.7508    0.0000 C   0  0
   10.3835  -11.9990    0.0000 N   0  0
    5.1843  -10.5074    0.0000 C   0  0
    9.0858   -0.7501    0.0000 C   0  0
    9.0837    0.7499    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  2  0
 25 12  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 37 42  2  0
 42 29  1  0
  1 43  1  0
 43 44  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16378

> <plate>
PLATE 004

> <well>
H6

> <supplier_cmpd_name>
Pyridostatin

> <ctcr_id>
11593

> <supplier_cmpd_id>
T1899

> <smiles>
C(Oc1cc(nc(c1)C(=O)Nc1nc2ccccc2c(OCCN)c1)C(=O)Nc1nc2ccccc2c(OCCN)c1)CN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pyridostatin,1085412-37-8,1085412378,"RR 82",RR-82,RR82,Pyridostain,CHEMBL2349416,AOB2489,EX-A869,EXA869,BCP07688,MFCD25976689,ZINC59151964,AKOS026750251,CS-1439,CS1439,NCGC00357427-06,NCGC0035742706
,NCGC00357427-11,NCGC0035742711,AS-16720,AS16720,HY-15176,HY15176,A12717,W-6086,W6086,T1899}

> <pdid>
PD017545

> <targets>
{G-quadruplexe}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{25227847}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 36  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2984   -3.7504    0.0000 C   0  0
    0.0020   -3.0025    0.0000 C   0  0
    1.2998   -3.7545    0.0000 C   0  0
    1.2974   -5.2545    0.0000 C   0  0
   -0.0028   -6.0025    0.0000 C   0  0
   -1.3006   -5.2504    0.0000 C   0  0
   -0.0052   -7.5033    0.0000 C   0  0
    1.2922   -8.2562    0.0000 F   0  0
   -1.3056   -8.2508    0.0000 F   0  0
   -0.0082   -9.0033    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 11  1  0
 31 32  2  0
 32  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16379

> <plate>
PLATE 004

> <well>
H7

> <supplier_cmpd_name>
Torin 2

> <ctcr_id>
4560

> <supplier_cmpd_id>
T6100

> <smiles>
Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2

> <pd_targets>
{PIK3CD,PIK3R1,PIK3C2B,MTOR,PIK3CG,PI4KB,PRKDC,PIK3C3,PIK3CA,PIK3C2A,MLST8,RPTOR,ATR,ATM}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinosit
ol-4,"5-bisphosphate 3-kinase family","1-phosphatidylinositol 4-kinase family","Phosphatidylinositol 3-kinase family","FRAP subfamily","Other PIKK family kinases","ATR subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","DNA Repair",Disease,"Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Innate Immune System","S
ignaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","Cell C
ycle Checkpoints","Phospholipid metabolism","Generic Transcription Pathway","Cytosolic sensors of pathogen-associated DNA","Signaling by Insulin receptor","Signaling by Interleukins","Homology Directe
d Repair","Signaling by FGFR in disease","G1/S DNA Damage Checkpoints","PI Metabolism","Transcriptional Regulation by TP53","STING mediated induction of host immune responses","Insulin receptor signal
ling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR1 in disease","p53-Dependent G1/S DNA d
amage checkpoint","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Activity","Synthesis of PIPs at the Golgi membrane","IRF3-mediated induction of type I IFN","IRS-mediated signalling","
Interleukin receptor SHC signaling","Synthesis of PIPs at the early endosome membrane","HDR through Homologous Recombination (HRR)","FGFR1 mutant receptor activation","p53-Dependent G1 DNA Damage Resp
onse","Regulation of TP53 Expression and Degradation","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Signaling by cytosolic FGFR1 fusion mutants","Stabilization of p53","Regulation of TP
53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{"Torin 2",1223001-51-1,1223001511,Torin2,Torin-2,CHEMBL1765602,C24H15F3N4O,CHEBI:90682,cc-275,cc275,MLS006011167,GTPL8839,SCHEMBL6876328,AOB3537,DTXSID00679917,EX-A431,EXA431,HMS3265O05,HMS3265O06,HM
S3265P05,HMS3265P06,HMS3651N13,BCP02612,ABP000908,BDBM50341209,MFCD187826,T6100,S2817}

> <pdid>
PD010558

> <targets>
{mTOR,ATM/ATR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{51358113}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 32 37  0  0  0  0            999 V2000
    6.4643   -9.7605    0.0000 C   0  0
    6.4719   -8.2606    0.0000 N   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -3.9374   -7.0521    0.0000 N   0  0
   -2.5250   -7.5572    0.0000 C   0  0
   -1.6082   -6.3700    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
 19 29  1  0
 29 16  1  0
 29 30  2  0
 30 13  1  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16380

> <plate>
PLATE 004

> <well>
H8

> <supplier_cmpd_name>
URMC-099

> <ctcr_id>
11594

> <supplier_cmpd_id>
T6057

> <smiles>
CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)CC1

> <pd_targets>
{MAP3K2,IGF1R,MAPK8,ROCK1,DLK1,MAP3K10,CDK1,SGK1,ROCK2,ABL1,CYP3A4,MAP3K9,MAPK14,NTRK2,FLT3,SYK,LCK,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,AURKB,MAP3K11,FLT1,LRRK2,ZAP70,MAPK1,MET,AURKC,CHUK
,AURKA,SRC,INSR,DAPK3,CDK2,IKBKB,NTRK1,KCNH2,SRPK2,CDKL2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Kinase,"Cytochrome P450","Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 3","Potassium channels","STE protein kinase group","TK protei
n kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase group","Cytochrome P450 family 3A","CAMK protein kinase group","Other protein kinase group","Voltage-gated po
tassium channel","STE protein kinase STE11 family","Tyrosine protein kinase InsR family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase MLK family","CMGC protei
n kinase CDK family","AGC protein kinase SGK family","Tyrosine protein kinase Abl family","Cytochrome P450 3A4","Tyrosine protein kinase Trk family","Tyrosine protein kinase PDGFR family","Tyrosine pr
otein kinase Syk family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","Other protein kinase AUR family","Tyrosine protein kinase VEGFR family","TKL protein kinase LRRK famil
y","Tyrosine protein kinase Met family","Other protein kinase IKK family","CAMK protein kinase DAPK family","CMGC protein kinase SRPK family","CMGC protein kinase CDKL family","STE protein kinase MEKK
2","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kin
ase AMPK subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Rece
ptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","STE11 fa
mily","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","DMPK family","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","SGK family","Other protein kinases","Dea
th-associated kinase (DAPK) family","Voltage-gated potassium channels","SRPK family","Cyclin-dependent kinase-like (CDKL) family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Rho kinase","Mixed
 Lineage Kinase (MLK) family","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","p38 subfamily","Aurora kinase (Aur) family","Leucine-rich repeat kinase (LRRK) family","ERK subfamily","IKK fami
ly","Type II RTKs: Insulin receptor family","MLK subfamily","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Syk family","Src fami
ly","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Developmental Biology","Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Programmed Cell Death","Muscle contraction","Signaling by Receptor Tyr
osine Kinases","Innate Immune System","Nervous system development","Signaling by NOTCH",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Diseases of signal transd
uction by growth factor receptors and second messengers","Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Intracellular signaling by second messengers",Apoptosis,"Cardiac conduct
ion","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Toll-like Receptor Cascades","Axon guidance","Signaling by NOTCH1","Regulation of mitotic cell cycle","Generic Transcription P
athway","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","Signaling by Insulin receptor","HIV Infection","M Phase","Oncogenic MAPK signaling","Si
gnaling by VEGF","Signaling by PTK6","TCR signaling","PIP3 activates AKT signaling","Caspase activation via extrinsic apoptotic signalling pathway","Phase 3 - rapid repolarisation","IGF1R signaling ca
scade","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Activated NOTCH1 Transmits Signal to the Nucleus","APC/C-mediated degradation of cell cycle proteins","Transcriptional Regulatio
n by TP53","Parasite infection","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Leishmania parasite growth and survival","Host Interactions of HIV
 factors","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","VEGF ligand-receptor interactions","PTK6 promotes HIF1A stabilization","Generation of second messenger molecules","Toll Like Rece
ptor 4 (TLR4) Cascade","Negative regulation of the PI3K/AKT network","Caspase activation via Dependence Receptors in the absence of ligand","IRS-related events triggered by IGF1R","MyD88 cascade initi
ated on plasma membrane","Sema4D in semaphorin signaling","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","Leishmania phagocytosis","Biosyn
thesis of maresins","Activation of TRKA receptors","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease path
ogenesis","Mitotic Anaphase","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerization","MyD88-independent TLR4 cascade","Signalling to ERKs",PI5P,"PP2A and IER3 Regu
late PI3K/AKT Signaling","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degr
adation","FCGR3A-mediated phagocytosis","Biosynthesis of maresin-like SPMs","NGF-independant TRKA activation","PI3K Cascade","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","Regulatio
n of TP53 Activity through Phosphorylation","Signalling to RAS","Prolonged ERK activation events","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle p
roteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","IKK complex recruitment mediated by RIP1","p38MAPK events","ARMS-mediate
d activation","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDKL2,DAPK3,FLT3,LRRK2,MAP3K10,MAP3K11,MAP3K2,MAP3K9,SRPK2}

> <broad_moa>
{"mixed lineage kinase inhibitor"}

> <synonyms>
{RMC09,HMS3674I17,BCP11155,URMC-099,URMC099,1229582-33-5,1229582335,CHEMBL2436978,C27H27N5,"compound 1 (PMID 24044867)",SCHEMBL722076,GTPL8106,"URMC 099;URMC099",SYN1211,EX-A1276,EXA1276,BDBM50441567,
MFCD28168077,s7343,ZINC68243575,CCG-268902,CCG268902,NCGC00386408-03,NCGC0038640803,AC-33141,AC33141,AS-16339,AS16339,DA-,DA,T6057}

> <pdid>
PD003213

> <targets>
{LRRK2,"Aurora A","Aurora B","Aurora C",Abl1,CDK1,CDK2,c-Met,DLK,IGF-1R,"Insulin Receptor",MEKK2,MLK1,MLK2,MLK3,ROCK1,ROCK2,SGK,SGK1,Lck,Syk,TrkA,TrkB,VEGFR1/FLT1,Autophagy,"Mixed Lineage Kinase"}

> <classes>
{Cell Cycle/Checkpoint,Angiogenesis,Autophagy,DNA Damage/DNA Repair,MAPK,Metabolism,Tyrosine Kinase/AdaptorsChromatin/EpigeneticCytoskeletal SignalingStem Cells,MAPK/ERK Pathway}

> <pubchem_cids>
{54764565}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 36 37  0  0  1  0            999 V2000
    6.8594   -0.2862    0.0000 C   0  0
    5.8760    0.8464    0.0000 C   0  0
    4.4000    0.5600    0.0000 C   0  0
    4.2200   -1.1700    0.0000 N   0  0
    2.7300   -2.3100    0.0000 C   0  0
    3.3354   -3.6824    0.0000 O   0  0
    1.0600   -2.6100    0.0000 C   0  0  1  0  0  0
    0.5100   -1.7100    0.0000 C   0  0
    1.1200   -0.8600    0.0000 S   0  0
    1.1200    0.1700    0.0000 S   0  0
    0.1700    0.8900    0.0000 C   0  0
   -0.7300    0.2000    0.0000 C   0  0
   -2.2400    0.4400    0.0000 C   0  0
   -2.2400    1.3600    0.0000 C   0  0
   -3.5000    1.7400    0.0000 C   0  0  2  0  0  0
   -4.3000    0.3600    0.0000 C   0  0
   -3.0600   -0.8000    0.0000 C   0  0
   -1.5902   -0.5006    0.0000 O   0  0
   -3.6400   -2.1100    0.0000 N   0  0
   -2.7700   -3.5200    0.0000 C   0  0  2  0  0  0
   -3.7604   -4.6549    0.0000 C   0  0
   -5.2325   -4.3670    0.0000 C   0  0
   -3.2741   -6.0739    0.0000 C   0  0
   -1.3000   -4.2000    0.0000 C   0  0
   -1.5134   -5.6847    0.0000 O   0  0
    0.3800   -3.9500    0.0000 N   0  0
   -3.5000    2.9300    0.0000 O   0  0
   -1.6300    3.7800    0.0000 C   0  0
   -1.9475    5.2460    0.0000 O   0  0
    0.9600    3.7800    0.0000 C   0  0  1  0  0  0
    1.8200    2.1800    0.0000 N   0  0
    3.3500    2.1800    0.0000 C   0  0
    4.0663    3.4979    0.0000 O   0  0
    1.8359    4.9889    0.0000 C   0  0
    1.2289    6.3606    0.0000 C   0  0
    3.3274    4.8292    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26  7  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 32 33  2  0
 30 34  1  6
 34 35  1  0
 34 36  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16381

> <plate>
PLATE 004

> <well>
H9

> <supplier_cmpd_name>
Romidepsin

> <ctcr_id>
723

> <supplier_cmpd_id>
T6006

> <smiles>
C/C=C/1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C

> <pd_targets>
{HDAC8,HDAC6,BRD4,HDAC9,HDAC1,HDAC2,HDAC4,HDAC3,NCOR2,HDAC7,NCOR1,HDAC10,HDAC11,HDAC5}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Mitotic,"RNA Polymerase II Transcription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers
","Disorders of Developmental Biology","M Phase","Generic Transcription Pathway","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Mitotic Metaphase and 
Anaphase","Transcriptional regulation by RUNX2","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation
 by TP53","Mitotic Anaphase","RUNX2 regulates bone development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Se
paration of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte ma
turation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Romidepsin,FK228,Depsipeptide,Istodax,"Antibiotic FR 901228",FR901228,128517-07-7,128517077,Chromadax,FK-228,"FR 901228",FR-901228,NSC-630176,NSC630176,C24H36N4O6S2,"FK 228",CHEMBL343448,CHEBI:61080,
NSC754143,UNII-CX3T89XQBK,UNIICX3T89XQBK,"Istodax (TN)",CX3T89XQBK,H,T6006,754143,"NSC 754143"}

> <pdid>
PD054134

> <targets>
{Apoptosis,HDAC}

> <classes>
{HDAC inhibitor,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5352062}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 30 33  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -3.5831    8.7781    0.0000 N   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 Cl  0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    7.7985   -1.4844    0.0000 C   0  0
    9.0949   -0.7299    0.0000 F   0  0
    6.4969   -0.7388    0.0000 C   0  0
    6.4918    0.7612    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16382

> <plate>
PLATE 004

> <well>
H10

> <supplier_cmpd_name>
(S)-crizotinib

> <ctcr_id>
6370

> <supplier_cmpd_id>
T6357

> <smiles>
C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl

> <pd_targets>
{STK4,MAP3K12,MAP2K3,ROS1,TYK2,AURKA,FLT3,EPHA7,EPHB1,EPHB6,MAP4K2,RPS6KB1,RET,INSR,EGFR,LIMK2,CAMKK2,MAP4K5,ULK2,MET,ALK,AXL,ABL1,STK35,NEK7,NIM1K,PTK2B,INPPL1,MLKL,NTRK1,CDK11B,HIPK4,ANKK1,GRK4,ZAP7
0,DDR1,MAPK7,TXK,CDKL2,FLT1,DYRK2,RIOK3,FGFR3,AURKB,SBK1,BMPR1B,BLK,ABL2,JAK3,KIT,TNK2,MINK1,MAP4K1,MAP3K13,DCLK1,EPHA1,INSRR,SIK2,IRAK4,TAOK1,CDK11A,MAP3K19,RIPK4,RIOK1,RIPK3,MAP4K3,RIPK1,EPHA2,FRK,M
AP3K3,SYK,ULK1,CASK,ACVR1B,DMPK,EPHA4,TGFBR1,CSF1R,EPHB4,AURKC,DCLK2,FER,ITK,PRKD3,IRAK3,SRPK3,TAOK3,STK26,MST1R,TEK,NTRK2,COQ8B,NUAK2,DSTYK,FGR,IGF1R,MAP3K15,ACVR1,PIP5K1A,IKBKB,JAK2,MUSK,STK10,TESK1
,MAP3K2,IKBKE,PLK4,SLK,BMP2K,JAK1,LYN,EIF2AK2,SRPK1,RIPK2,LCK,MAP3K7,LTK,SBK3,TYRO3,FYN,SRC,MERTK,ULK3,EPHA3,STK3,AAK1,EPHA8,PTK2,EPHA5,FES,LIMK1,TNK1,BMX,CDK7,PRKD1,IRAK1,ROCK2,TIE1,MAP3K1,TNNI3K,TAO
K2,BTK,NTRK3,PRKAA1,EPHA6,ROCK1,YES1,TBK1,NEK9,EML4,NPM1,NUDT1,CDK5,PRKD2,LRRK2,MARK3,PKN2,FLT4,KDR,CDK2,MAP3K20,FGFR1,TSSK2,PHKG2,CDK1,NEK4,MARK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","Other protein kinase group","AGC protein kinase group","TKL protein kinase group","CAMK pro
tein kinase group","CMGC protein kinase group","Atypical protein kinase group","STE protein kinase STE20 family","STE protein kinase STE7 family","Tyrosine protein kinase Sev family","Tyrosine protein
 kinase JakA family","Other protein kinase AUR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Eph family","AGC protein kinase RSK family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase InsR family","Tyrosine protein kinase EGFR family","TKL protein kinase LISK family","Other protein kinase CAMKK family","Other protein kinase ULK family","Tyrosine protein kin
ase Met family","TKL protein kinase STKR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Abl family","Other protein kinase NKF4 family","Other protein kinase NEK family","CAMK pr
otein kinase CAMK1 family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Trk family","CMGC protein kinase CDK family","CMGC protein kinase DYRK family","TKL protein kinase RIPK family"
,"AGC protein kinase GRK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase DDR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Tec family","CMGC protein kinase C
DKL family","Tyrosine protein kinase VEGFR family","Atypical protein kinase RIO family","Tyrosine protein kinase FGFR family","Other protein kinase NKF1 family","Tyrosine protein kinase Src family","T
yrosine protein kinase Ack family","TKL protein kinase MLK family","CAMK protein kinase DCAMK1 family","TKL protein kinase IRAK family","STE protein kinase STE11 family","AGC protein kinase DMPK famil
y","Tyrosine protein kinase Fer family","CAMK protein kinase PKD family","CMGC protein kinase SRPK family","Tyrosine protein kinase Tie family","Atypical protein kinase ABC1 family","Other protein kin
ase IKK family","Tyrosine protein kinase Musk family","Other protein kinase PLK family","Other protein kinase NAK family","Other protein kinase PEK family","Tyrosine protein kinase Alk family","STE pr
otein kinase MST subfamily","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LIMK subfamily","Other protein kinase Meta subfamily","TKL protein kinase STKR Typ
e 1 subfamily","CAMK protein kinase NIM1 subfamily","CMGC protein kinase PITSLRE subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase ERK5","CMGC pro
tein kinase Dyrk2 subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase MSN subfamily","TKL protein kinase LZK subfamily","CAMK protein kinase QIK subfamily","STE protein kinase TAO 
subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase MEKK2","AGC protein kinase GEK subfamily","STE protein kinase YSK subfamily","Atypical protein kinase ABC1-A subfamily","CAMK pr
otein kinase NuaK subfamily","STE protein kinase ASK","TKL protein kinase STKR1","STE protein kinase SLK subfamily","TKL protein kinase TESK subfamily","Other protein kinase PKR","TKL protein kinase T
AK1 subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase CDK7 subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase HH498 subfamily","CAMK protein kinase AMPK subfamily",Hydrola
se,"TKL protein kinase LRRK family","AGC protein kinase PKN family","CAMK protein kinase TSSK family","CAMK protein kinase PHk family","CMGC protein kinase CDK5 subfamily","CAMK protein kinase MARK su
bfamily","CMGC protein kinase CDC2 subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Inositol phosphate turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","AGC: Containing P
KA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Inositol polyphosphate phosphatases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases","ST
E20 family","TKL: Tyrosine kinase-like","STE7 family","TK: Tyrosine kinase","Other protein kinases","RSK family","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","Dual-specificity tyr
osine-(Y)-phosphorylation regulated kinase (DYRK) family","G protein-coupled receptor kinases (GRKs)","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase-like (CDKL) family","RI
O family","DCAMKL family","STE11 family","CASK family","DMPK family","Protein kinase D (PKD) family","SRPK family","ABC1 family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family
)","MST subfamily","Mixed Lineage Kinase (MLK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","KHS subfamily","p70 subfamily","LIM doma
in kinase (LISK) family","CAMKK family","Unc-51-like kinase (ULK) family","NKF4 family","NIMA (never in mitosis gene a)- related kinase (NEK) family","NIM1 subfamily","TKL-unique family","PITSLRE subf
amily","HIPK subfamily","Receptor interacting protein kinase (RIPK) family","GRK4 subfamily","ERK subfamily","Dyrk2 subfamily","RIO3 subfamily","NKF1 family","Receptor serine/threonine kinase (RSTK) f
amily","MSN subfamily","QIK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","TAO subfamily","STE20 subfamily","RIO1 subfamily","GEK subfamily","YSK subfamily","ABC1-B subfamily","N
uaK subfamily","Other-unique family","IKK family","SLK subfamily","Polo-like kinase (PLK) family","Numb-associated kinase (NAK) family","PEK family","NAK family","CDK7 subfamily","Rho kinase","AMPK su
bfamily","LZK subfamily","Type XVII RTKs: ROS receptors","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RE
T","Type II RTKs: Insulin receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Meta subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family"
,"Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Abl family","Fak family","Type VII RTKs: Neurotrophin receptor/Trk fam
ily","Syk family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) re
ceptor family","Type I receptor serine/threonine kinases","Src family","Ack family","Fer family","Type XII RTKs: TIE family of angiopoietin receptors","Type IX RTKs: MuSK","TESK subfamily","Other PEK 
family kinases","TAK1 subfamily","HH498 subfamily","Protein kinase N (PKN) family","Testis specific kinase (TSSK) family","Phosphorylase kinase (PHK) family","CDK5 subfamily","Leucine-rich repeat kina
se (LRRK) family","MARK subfamily","CDK1 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Gene expression (Transcription)","Developmental Biology","Neuronal System",Disease,"Cell Cycle","Programmed Cell Death","Extracellular matrix organization","Met
abolism of RNA","Cellular responses to external stimuli",Autophagy,"Muscle contraction",Metabolism,"Cell-Cell communication",Hemostasis,"Vesicle-mediated transport","Signaling by Hippo","Innate Immune
 System","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Nervous system development","MTOR signalling","Intracellular signaling by sec
ond messengers","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Regulated Necrosis","Adaptive Immune System","Non-integrin membrane-ECM interactions","rRNA pr
ocessing","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGFB family members","Cellular responses to stress",Macroautophagy,"Signaling by NODAL","Card
iac conduction","Metabolism of lipids",Apoptosis,"MAPK family signaling cascades","ECM proteoglycans","Cell junction organization","Cell surface interactions at the vascular wall","Signaling by Hedgeh
og","Membrane Trafficking","Toll-like Receptor Cascades","Interferon Signaling","Generic Transcription Pathway","Signaling by Insulin receptor","Axon guidance","mTORC1-mediated signalling","PIP3 activ
ates AKT signaling","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by VEGF","Leishmania infection","M Phase","Signaling by Interleukins","RIP
K1-mediated regulated necrosis","Signaling by NTRKs","Mitotic G2-G2/M phases","TCR signaling","Fc epsilon receptor (FCERI) signaling","rRNA processing in the nucleus and cytosol","Signaling by FGFR in
 disease","Signaling by BMP","Signaling by KIT in disease","Cellular Senescence","Selective autophagy","Regulation of signaling by NODAL","Ion homeostasis","Signaling by TGF-beta Receptor Complex in C
ancer","Signaling by SCF-KIT","Sphingolipid metabolism","Apoptotic execution phase","Signaling by MST1","MAPK1/MAPK3 signaling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Pho
spholipid metabolism","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Cell-extracellular matrix interactions","Influenza Infection","HIV Infection","Hedgehog 'on' state","Clathrin-m
ediated endocytosis","Toll Like Receptor 5 (TLR5) Cascade","Interferon alpha/beta signaling","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","EPH-Ephrin signaling","RET sign
aling","Negative regulation of the PI3K/AKT network","G alpha (q) signalling events","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","Parasite i
nfection","Mitotic Prophase","Interleukin-2 family signaling",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Microbial modulation of RIPK1-mediated regulated necrosis","Signaling by NTRK1 (TRKA)"
,"G2/M Transition","G alpha (i) signalling events","Generation of second messenger molecules","FCERI mediated Ca+2 mobilization","VEGF ligand-receptor interactions","Major pathway of rRNA processing i
n the nucleolus and cytosol","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by ROBO receptors","Drug resistance of KIT mutants","Oxid
ative Stress Induced Senescence","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 4 (TLR4) Cascade","PTEN Regulation","Interleukin-1 family signaling","Leishmania parasite growth and survival
",Mitophagy,"Loss of Function of SMAD2/3 in Cancer","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Apoptotic cleavage of cellular proteins","RAF/MAP kinase cascade","IGF1R 
signaling cascade","PI Metabolism","G1 Phase","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Antiviral mechanism by IFN-stimulated genes","NS1 Mediated Effects o
n Host Pathways","Host Interactions of HIV factors","Cargo recognition for clathrin-mediated endocytosis","HIV Life Cycle","Signaling by NTRK3 (TRKC)","MyD88 cascade initiated on plasma membrane","Reg
ulation of IFNA signaling","Regulation of TP53 Activity","IRS-mediated signalling","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signalin
g","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","Post NMDA receptor activation events","Leishmania phagocytosis","Nuclear Envelope Breakdown","Interleukin-2 sign
aling","Interleukin receptor SHC signaling","Signalling to ERKs","Centrosome maturation","Visual phototransduction","VEGF binds to VEGFR leading to receptor dimerization","Signaling by FGFR3 point mut
ants in cancer","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Role of ABL in ROBO-SLIT signaling","Interleukin-15 signaling","Dasatinib-resistant KIT mutants",
"Toll Like Receptor TLR6:TLR2 Cascade","MyD88-independent TLR4 cascade","Regulation of PTEN stability and activity","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite 
infection","Receptor Mediated Mitophagy","Assembly and cell surface presentation of NMDA receptors","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Activation of TRKA receptors","IRS-related events
 triggered by IGF1R","Synthesis of PIPs at the plasma membrane","Cyclin D associated events in G1","ISG15 antiviral mechanism","Inhibition of PKR","The role of Nef in HIV-1 replication and disease pat
hogenesis","CRMPs in Sema3A signaling","Late Phase of HIV Life Cycle","Activated NTRK3 signals through PI3K","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade
","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Activation of AMPK downstream of NMDARs","Sema4D mediated inhibition of cell attachment and migration","FC
GR3A-mediated phagocytosis","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Prolonged ERK activation events","Recruitment of mitotic centrosome proteins and complexes","The phototransduction cascade","FG
FR3 mutant receptor activation","Separation of Sister Chromatids","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","NGF-i
ndependant TRKA activation","Loss of proteins required for interphase microtubule organization from the centrosome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathr
in adapters","Nef and signal transduction","Signalling to RAS","Transcription of the HIV genome","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation",Inactivation,"recovery and reg
ulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1","Activation 
of IRF3/IRF7 mediated by TBK1/IKK epsilon","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","p38MAPK events","HI
V Transcription Elongation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Metabolism of nucl
eotides","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Rho GTPases","Metabolism of carbohydrates","Nucleobase catabolism","Signaling by PTK6","Oncogenic MAPK signaling","RHO GTPase Effect
ors","Glycogen metabolism","Regulation of mitotic cell cycle","Purine catabolism","PTK6 promotes HIF1A stabilization","Signaling by RAS mutants","RHO GTPases activate PKNs","Signaling by FGFR1 in dise
ase","Glycogen breakdown (glycogenolysis)","APC/C-mediated degradation of cell cycle proteins","Phosphate bond hydrolysis by NUDT proteins","Signaling downstream of RAS mutants","VEGFR2 mediated cell 
proliferation","FGFR1 mutant receptor activation","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","Signaling by activated
 point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell
 cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{NUDT1}

> <broad_moa>
{"MTH1 inhibitor"}

> <synonyms>
{F234106,Crizotinib,877399-52-5,877399525,Xalkori,PF-02341066,PF02341066,(R)-crizotinib,(R)crizotinib,PF-2341066,PF2341066,"PF 2341066","Crizotinib (PF-02341066)","Crizotinib (PF02341066)","PF 0234106
6",UNII-53AH36668S,UNII53AH36668S,CHEMBL601719,"Crizotinib (PF-2341066)","Crizotinib (PF2341066)",CHEBI:64310,"877399-52-5 (free base)","877399525 (free base)",53AH36668S,Xalkor,T1661,T6357,S1068,(S)-
crizotinib,crizotinib}

> <pdid>
PD003326

> <targets>
{c-Met,c-MET}

> <classes>
{}

> <pubchem_cids>
{11626560}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
    6.5017   -0.7634    0.0000 C   0  0
    5.2001   -1.5088    0.0000 O   0  0
    5.1939   -3.0097    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    6.4883   -5.2623    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 16  1  0
 23 24  2  0
 24 13  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16383

> <plate>
PLATE 004

> <well>
H11

> <supplier_cmpd_name>
PFI-1

> <ctcr_id>
1547

> <supplier_cmpd_id>
T6222

> <smiles>
COc1ccccc1S(=O)(=O)Nc2ccc3NC(=O)N(C)Cc3c2

> <pd_targets>
{BRD4,CREBBP}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Writer,Bromodomain,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al Regulation by TP53","TP53 Regulates Transcription of Cell Death Genes","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release"}

> <broad_targets>
{BRD4}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{"FI1 (PF6405761",PFI-1,PFI1,1403764-72-6,1403764726,"PFI-1 (PF-6405761)","PFI1 (PF6405761)",PF-6405761,PF6405761,PF-06405761,PF06405761,HY-16586,HY16586,QCR-192,QCR192,"PFI 1",CHEMBL2179387,C16H17N3O
4S,"2-methoxy-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzenesulfonamide","2methoxyN(3methyl2oxo1,4dihydroquinazolin6yl)benzenesulfonamide",GTPL7523,SCHEMBL14721611,CHEBI:95079,AOB2223,T6222,S121
6,"PFI-1
(PF-6405761)"}

> <pdid>
PD000013

> <targets>
{Others,"Epigenetic Reader Domain"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{71271629}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413002D

 21 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 C   0  0
   -7.7815  -10.5188    0.0000 C   0  0
   -9.0818   -9.7710    0.0000 O   0  0
   -7.7793  -12.0196    0.0000 N   0  0
   -9.0768  -12.7723    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16384

> <plate>
PLATE 005

> <well>
A2

> <supplier_cmpd_name>
LMK-235

> <ctcr_id>
11468

> <supplier_cmpd_id>
T6061

> <smiles>
Cc1cc(cc(c1)C(=O)NOCCCCCC(=O)NO)C

> <pd_targets>
{HDAC4,HDAC2,HDAC1,HDAC8,HDAC5,HDAC11,HDAC6,HDAC10,HDAC3,HDAC7,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa","HDAC class I","HDAC class IV","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Disorders of Developmental Biology",Mitotic,"Diseases of signal transduction by growth factor receptors and s
econd messengers","Generic Transcription Pathway","Disorders of Nervous System Development","M Phase","Signaling by NOTCH1 in Cancer","Transcriptional regulation by RUNX2","Transcriptional Regulation 
by TP53","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RUNX2 regulates bone development","Regulation of TP53 Activity","L
oss of function of MECP2 in Rett syndrome","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates chondrocyte maturation","Regulation of TP53 Activity through Ac
etylation","Loss of MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{HDAC4,HDAC5}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{MK23,LMK-235,LMK235,1418033-25-6,1418033256,"LMK 235","N-((6-(hydroxyamino)-6-oxohexyl)oxy)-3,5-dimethylbenzamide","N((6(hydroxyamino)6oxohexyl)oxy)3,5dimethylbenzamide",CHEMBL2312168,"N-(6-(hydroxya
mino)-6-oxohexoxy)-3,5-dimethylbenzamide","N(6(hydroxyamino)6oxohexoxy)3,5dimethylbenzamide","N-((6-(Hydroxyamino)-6-oxohexyl)oxy)-3,5-dimethyl-benzamide","N((6(Hydroxyamino)6oxohexyl)oxy)3,5dimethylb
enzamide",N-((6-(Hydroxyamino)-,N((6(Hydroxyamino),T6061}

> <pdid>
PD012268

> <targets>
{HDAC4,HDAC5}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{71520717}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6021   -2.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0  1  0  0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
   -0.0070   -6.0002    0.0000 C   0  0
    1.2930   -5.2502    0.0000 C   0  0
    2.5934   -5.9979    0.0000 C   0  0
    3.8912   -5.2457    0.0000 C   0  0
    3.8886   -3.7457    0.0000 C   0  0
    2.5882   -2.9979    0.0000 C   0  0
    1.2905   -3.7502    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16385

> <plate>
PLATE 005

> <well>
A3

> <supplier_cmpd_name>
CW069

> <ctcr_id>
11595

> <supplier_cmpd_id>
T6209

> <smiles>
O=C(O)c1cc(I)ccc1NC(=O)[C@@H](NCc1ccccc1)Cc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CW069,1594094-64-0,1594094640,CW-069,"(S)-2-(2-(Benzylamino)-3-phenylpropanamido)-5-iodobenzoic acid","(S)2(2(Benzylamino)3phenylpropanamido)5iodobenzoic acid",C23H21IN2O3,AOB2368,EX-A280,EXA280,2342
AH,MFCD28009372,s7336,ZINC96170464,AKOS027338719,CCG-269688,CCG269688,SB19453,NCGC00371127-01,NCGC0037112701,AC-33012,AC33012,AS-55827,AS55827,HY-15857,HY15857,QC-11400,QC11400,SW2193,T6209}

> <pdid>
PD010345

> <targets>
{HSET}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{73427517}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -3.9015    0.7475    0.0000 Cl  0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 Cl  0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16386

> <plate>
PLATE 005

> <well>
A4

> <supplier_cmpd_name>
TH287 hydrochloride

> <ctcr_id>
11596

> <supplier_cmpd_id>
T2069

> <smiles>
CNc1nc(N)nc(c1)c1c(Cl)c(Cl)ccc1

> <pd_targets>
{NUDT1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism","Phosphate bond hydrolysis by NUDT proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2GD,TH287,1609960-30-6,1609960306,"6-(2,3-Dichlorophenyl)-N4-methylpyrimidine-2,4-diamine","6(2,3Dichlorophenyl)N4methylpyrimidine2,4diamine","6-(2,3-dichlorophenyl)-4-N-methylpyrimidine-2,4-diamine"
,"6(2,3dichlorophenyl)4Nmethylpyrimidine2,4diamine","6-(2,3-Dichlorophenyl)-N~4~-Methylpyrimidine-2,4-Diamine","6(2,3Dichlorophenyl)N~4~Methylpyrimidine2,4Diamine",CHEMBL3781316,TH-287,4n1t,C10H11Cl1N
,T2069,"TH287 hydrochloride"}

> <pdid>
PD012392

> <targets>
{MTH1}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{73441664}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
   11.0124   -1.9307    0.0000 C   0  0
   11.1668   -3.4228    0.0000 C   0  0
    9.7955   -4.0307    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3221   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    9.5457   -1.6165    0.0000 C   0  0
   13.6668   -0.8899    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  3  0
  4 20  1  0
 20  1  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16387

> <plate>
PLATE 005

> <well>
A5

> <supplier_cmpd_name>
Remodelin hydrobromide

> <ctcr_id>
11597

> <supplier_cmpd_id>
T6133

> <smiles>
C1CCC(=NNc2nc(cs2)c2ccc(cc2)C#N)C1.Br

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
{NAT10}

> <broad_moa>
{"transferase inhibitor"}

> <synonyms>
{"Remodelin hydrobromide",1622921-15-6,1622921156,"Remodelin HBR","Remodelin (hydrobromide)","4-(2-(2-Cyclopentylidenehydrazinyl)-4-thiazolyl)benzonitrile Hydrobromide","4(2(2Cyclopentylidenehydraziny
l)4thiazolyl)benzonitrile Hydrobromide",C15H15BrN4S,C15H14N4S.BrH,AOB1653,EX-A516,EXA516,SYN5222,AMY10829,BCP19055,4002A,T6133}

> <pdid>
PD016396

> <targets>
{"acetyl-transferase NAT10"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{86280479}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    9.0946   -5.2463    0.0000 C   0  0
    9.0967   -3.7463    0.0000 O   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 C   0  0
   -4.3452   -0.0184    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 O   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  9  1  0
 17 13  2  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16388

> <plate>
PLATE 005

> <well>
A6

> <supplier_cmpd_name>
CVT-313

> <ctcr_id>
1248

> <supplier_cmpd_id>
T3195

> <smiles>
COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1

> <pd_targets>
{CCNA2,CDK2,CCNE1,CCNE2,CDK1,CCNB1,CCNH,CDK7,MNAT1,CCNT1,CDK9,CDK5,CDK5R1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfami
ly"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Regulation of mitotic cell cycle","Generic Transcription Pathway","APC/C-mediated degradation of cell cycle p
roteins","Transcriptional Regulation by TP53","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","APC/C:Cdc20 mediated degradation of mitotic 
proteins","Regulation of TP53 Expression and Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Cd
c20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VT31,CVT-313,CVT313,199986-75-9,199986759,"Cdk2 Inhibitor III","CVT 313",UNII-T5490K8I7S,UNIIT5490K8I7S,CHEMBL80713,T5490K8I7S,2(bis-(Hydroxyethyl)amino)-6-(4-methoxybenzylamino)-9-isopropyl-purine,2
(bis(Hydroxyethyl)amino)6(4methoxybenzylamino)9isopropylpurine,AC1OCFD4,"NG 26",NG-36,NG36,GTPL5948,SCHEMBL1394958,DTXSID30173812,HMS3229E16,BCP17295,EX-A,EXA,T3195,"EMD 238803",238803}

> <pdid>
PD012597

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6918386}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.5087    3.7592    0.0000 C   0  0
    7.8064    3.0070    0.0000 C   0  0
    7.8033    1.5061    0.0000 N   0  0
    6.5025    0.7576    0.0000 C   0  0
    5.2048    1.5099    0.0000 O   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.1073    3.7555    0.0000 C   0  0
    9.1125    5.2555    0.0000 C   0  0
   10.4142    6.0010    0.0000 C   0  0
   11.7106    5.2465    0.0000 C   0  0
   11.7054    3.7465    0.0000 C   0  0
   10.4038    3.0010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 24 19  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16389

> <plate>
PLATE 005

> <well>
A7

> <supplier_cmpd_name>
Sirtinol

> <ctcr_id>
3734

> <supplier_cmpd_id>
T6671

> <smiles>
CC(NC(=O)c1ccccc1N=Cc2c(O)ccc3ccccc23)c4ccccc4

> <pd_targets>
{SIR2,SIRT2,SIRT1,HST2,SIRT5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Organelle biogenesis and maintenance",Mitotic,"RNA Polymerase II Transcription","Mitochondrial biogenesis","M Phase","Generic Transcription Pathway","T
ranscriptional activation of mitochondrial biogenesis","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","N
uclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1,SIRT2}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{Sirtinol,410536-97-9,410536979,CHEMBL380797,2-((2-Hydroxynaphthalen-1-ylmethylene)amino)-N-(1-phenethyl)benzamide,2((2Hydroxynaphthalen1ylmethylene)amino)N(1phenethyl)benzamide,2-(((2-hydroxy-1-napht
hyl)methylene)amino)-N-(1-phenylethyl)benzamide,2(((2hydroxy1naphthyl)methylene)amino)N(1phenylethyl)benzamide,(E)-2-((2-hydroxynaphthalen-1-yl)methyleneamino)-N-(1-phenylethyl)benzam,(E)2((2hydroxyna
phthalen1yl)methyleneamino)N(1phenylethyl)benzam,T6671,S2804}

> <pdid>
PD010564

> <targets>
{Sirtuin}

> <classes>
{Epigenetics}

> <pubchem_cids>
{2827646}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4134    4.4924    0.0000 C   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 14  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16390

> <plate>
PLATE 005

> <well>
A8

> <supplier_cmpd_name>
Ellipticine

> <ctcr_id>
4965

> <supplier_cmpd_id>
T1166

> <smiles>
Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14

> <pd_targets>
{LMNA,RECQL,STAT6,KMT2A,NFO,RORC,HIF1A,FFP,KIT,MAPK1,DYRK1A,TP53,CASP1,CYP2C9,LEF,CYP2D6,GMNN,HSD17B10,TDP1,ALDH1A1,PRKACA,LCK,NFKB1,APEX1,MAPT,CYP2C19,ROCK2,CACNA1H,ALOX12,HPGD,CHRM1,PTBP1,GAA,MEN1,C
ASP7,KCNJ3,TOP2A,KDM4E,THPO,CYP3A4,SKA,CYP1A2,HBB,NPSR1,POLB,SMN1,PMP22,MTOR,CYP1A1,NR3C1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other cytosolic protein","Ion channel","Membrane receptor","Secreted protein",Reader,Hydrolase,"Nu
clear receptor",Transferase,Kinase,Protease,"Cytochrome P450",Oxidoreductase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Isomerase,Eraser,Bromodomain,"Nuclear hormone receptor su
bfamily 1","Protein Kinase","Cysteine protease","Cytochrome P450 family 2","Metallo protease","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Potassium channels","Lysine dem
ethylase","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 3","Nuclear hormone rece
ptor subfamily 1 group F","TK protein kinase group","CMGC protein kinase group","Cysteine protease CD clan","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 2D","AGC pro
tein kinase group","Monoamine receptor","Inwardly rectifying potassium channel","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Short p
eptide receptor (family A GPCR)","Tudor domain","Atypical protein kinase group","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein
 kinase PDGFR family","CMGC protein kinase MAPK family","CMGC protein kinase DYRK family","Cysteine protease C14 family","Cytochrome P450 2C9","Metallo protease M34 family","Cytochrome P450 2D6","AGC 
protein kinase PKA family","Tyrosine protein kinase Src family","Cytochrome P450 2C19","AGC protein kinase DMPK family","Acetylcholine receptor","Cysteine protease C1A family","Cytochrome P450 3A4","C
ytochrome P450 1A1","Neuropeptide receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group C member 1","CMGC protein kinase ERK1","CMGC protein kinase Dyrk1 subfamil
y","AGC protein kinase ROCK subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Transcription factors","Chromatin modifying enzymes","Nuclear hormone receptors","Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases and
 proteinases","Cytochrome P450","Voltage-gated ion channels","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","DNA topoisomerases","STAT transcription factors","2.1.1.43 Hist
one methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subs
et","AGC: Containing PKA",PKG,"PKC families","Voltage-gated calcium channels",Lipoxygenases,"Prostaglandin synthases","Acetylcholine receptors (muscarinic)","Potassium channels","1.14.11.- Histone dem
ethylases","CYP3 family","CYP1 family","Neuropeptide S receptor",Atypical,"Steroid hormone receptors","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine
-(Y)-phosphorylation regulated kinase (DYRK) family","C14: Caspase","Protein kinase A (PKA) family","DMPK family","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kina
ses (PIKK) family","3C. 3-Ketosteroid receptors","Receptor tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","Rho kinase","FRAP subfamily","Type III RT
Ks: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,Metabolism,"DNA Repair","Neuronal System","Developmental Biology","Signal Transduction"
,"Programmed Cell Death",Hemostasis,"Metabolism of RNA",Mitotic,"Innate Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Diseases of signal transduction by growth facto
r receptors and second messengers","Cell Cycle Checkpoints","Biological oxidations","Infectious disease","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Cytokine Signalin
g in Immune system","Base Excision Repair","Transmission across Chemical Synapses","Nervous system development","Metabolism of lipids","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Dis
eases of metabolism",Apoptosis,"Platelet activation","signaling and aggregation","Metabolism of non-coding RNA","M Phase","Cytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway"
,"Cellular response to hypoxia","Signaling by KIT in disease","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compoun
ds","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Mitotic G2-G2/M phases","HIV Infection","Signaling by Interleukins","Resolution 
of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Signali
ng by FGFR","Diseases of carbohydrate metabolism","Intrinsic Pathway for Apoptosis","Platelet Aggregation (Plug Formation)","Neutrophil degranulation","Leishmania infection","snRNP Assembly","EGR2 and
 SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","STING mediated induction of host immune responses","Transcriptional regulation by RUNX1","Transcriptional regu
lation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","G0 and Early G1","p53-Dependent G1/S
 DNA damage checkpoint","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","G1/S Transition","Ethanol oxidation","G2/M Transiti
on","Host Interactions of HIV factors","Interleukin-1 family signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic ev
ents","Semaphorin interactions","NCAM signaling for neurite out-growth","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Signaling by FGFR2
","Glycogen storage diseases","Apoptotic factor-mediated response","GABA receptor activation","Leishmania parasite growth and survival","FOXO-mediated transcription","Mitotic Anaphase","STAT6-mediated
 induction of chemokines","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Dasatinib-resistant KIT mutants"
,"MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Genes",Xenobiotics,"Activation of the pre-replicative complex","Centros
ome maturation","The role of Nef in HIV-1 replication and disease pathogenesis","Interleukin-1 signaling","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Sema4
D in semaphorin signaling","NCAM1 interactions","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","FGFR2 alternative splicing","Glycogen storage disea
se type II (GAA)","Cytochrome c-mediated apoptotic response","GABA B receptor activation","Transcription of E2F targets under negative control by DREAM complex","Biosynthesis of maresins","Anti-inflam
matory response favouring Leishmania parasite infection","Regulation of TP53 Activity","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembl
y","MAP kinase activation","Stabilization of p53","TP53 Regulates Transcription of Caspase Activators and Caspases","CYP2E1 reactions","Loss of proteins required for interphase microtubule organizatio
n from the centrosome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of N
MDARs","Sema4D induced cell migration and growth-cone collapse","Biosynthesis of DPAn-3-derived maresins","Muscarinic acetylcholine receptors","Activation of caspases through apoptosome-mediated cleav
age","Activation of GABAB receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","R
egulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1"
,"Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation","ERK/MAPK targets","ER
Ks are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ellipticine,519-23-3,519233,"5,11-Dimethyl-6H-pyrido(4,3-b)carbazole","5,11Dimethyl6Hpyrido(4,3b)carbazole",Elliptisine,"NSC 71795",TCMDC-125546,TCMDC125546,NSC-71795,NSC71795,"ICIG 770","5,11-Dimeth
ylpyrido(4,3-b)carbazole","5,11Dimethylpyrido(4,3b)carbazole",UNII-117VLW7484,UNII117VLW7484,CHEMBL123,MLS000028487,MLS000736786,CHEBI:4776,6H-Pyrido(4,6HPyrido(4,T1166,"NSC 71795
NSC 71795",Ellipticine}

> <pdid>
PD015178

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3213}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1845   -2.6395    0.0000 C   0  0
    2.1790   -3.7526    0.0000 C   0  0
    5.0972    0.1561    0.0000 N   0  0
    5.7073    1.5264    0.0000 C   0  0
    4.8256    2.7399    0.0000 N   0  0
    3.3339    2.5831    0.0000 N   0  0
    7.1996    1.6863    0.0000 S   0  0
    7.8081    3.0583    0.0000 C   0  0
    6.9213    4.2691    0.0000 C   0  0
    5.4300    4.1076    0.0000 C   0  0
    9.3004    3.2182    0.0000 C   0  0
   10.1842    2.0063    0.0000 O   0  0
    9.9088    4.5902    0.0000 N   0  0
   11.4011    4.7501    0.0000 C   0  0
   12.2829    3.5366    0.0000 C   0  0
   13.7747    3.6935    0.0000 C   0  0
   14.3848    5.0638    0.0000 C   0  0
   13.5031    6.2773    0.0000 C   0  0
   12.0113    6.1205    0.0000 C   0  0
   11.1316    7.3365    0.0000 O   0  0
   11.7437    8.7059    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16391

> <plate>
PLATE 005

> <well>
A9

> <supplier_cmpd_name>
SW044248

> <ctcr_id>
11598

> <supplier_cmpd_id>
T3181

> <smiles>
c12c(cccc1)c1c(n2CC)nc(nn1)SC(CC)C(=O)Nc1ccccc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{522650-83-5,522650835,SW044248,SW-044248,Oprea1_566576,Oprea1566576,Oprea1-566576,"Oprea1 566576",HMS1615G08,BCP16844,EX-A2360,EXA2360,MFCD03487851,NSC789797,s6747,STK119518,AKOS000716421,CS-5386,CS5
386,MCULE-9026704095,MCULE9026704095,NSC-789797,HY-19637,HY19637,ST094301,"SW 044248",EU-0048121,EU0048121,"SW044248, >=98 (HPLC)",T3181}

> <pdid>
PD056468

> <targets>
{"Topo I"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3152990}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6963   -0.7681    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2938   -0.7728    0.0000 C   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -16.8971    0.7183    0.0000 C   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -15.6059    2.9727    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16392

> <plate>
PLATE 005

> <well>
A10

> <supplier_cmpd_name>
PAOA

> <ctcr_id>
11471

> <supplier_cmpd_id>
T3206

> <smiles>
c1ccc(cc1)NC(=O)CCCCCC(=O)Nc1ccccc1N

> <pd_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Mitotic,"RNA Polymerase II Transcription","Disorders of Developmental Biology","M Phase","Generic Transcription Pathway","Disorders of Nervous S
ystem Development","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Anaphase","Regulation of TP53 Activity","Loss of function of MECP2
 in Rett syndrome","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DN
A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{537034-15-4,537034154,"NKL 22",N-(2-AMINOPHENYL)-N'-PHENYLHEPTANEDIAMIDE,N(2AMINOPHENYL)N'PHENYLHEPTANEDIAMIDE,N1-(2-Aminophenyl)-N7-phenylheptanediamide,N1(2Aminophenyl)N7phenylheptanediamide,"Histo
ne Deacetylase Inhibitor IV","HDAC inhibitor IV",CHEMBL277805,NKL-22,NKL22,"VC-4154 (HDAC inhibitor IV)","VC4154 (HDAC inhibitor IV)",N'-(2-AMINOPHENYL)-N-PHENYLHEPTANEDIAMI,N'(2AMINOPHENYL)NPHENYLHEP
TANEDIAMI,T3204,T3206,BML-210,PAOA}

> <pdid>
PD012262

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{9543539}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2989    0.7273    0.0000 N   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -15.6003    2.9751    0.0000 C   0  0
  -16.8994    3.7251    0.0000 C   0  0
  -18.1984    2.9750    0.0000 C   0  0
  -18.1984    1.4750    0.0000 C   0  0
  -16.8993    0.7251    0.0000 C   0  0
  -16.8993   -0.7749    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16393

> <plate>
PLATE 005

> <well>
A11

> <supplier_cmpd_name>
BML-210

> <ctcr_id>
11472

> <supplier_cmpd_id>
T3204

> <smiles>
c1ccc(cc1)NC(=O)CCCCCCC(=O)Nc1ccccc1N

> <pd_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Mitotic,"RNA Polymerase II Transcription","Disorders of Developmental Biology","M Phase","Generic Transcription Pathway","Disorders of Nervous S
ystem Development","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Anaphase","Regulation of TP53 Activity","Loss of function of MECP2
 in Rett syndrome","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DN
A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML-21,ML21,BML-210,BML210,537034-17-6,537034176,N1-(2-aminophenyl)-N8-phenyloctanediamide,N1(2aminophenyl)N8phenyloctanediamide,"BML 210",N-(2-aminophenyl)-N'-phenyl-octanediamide,N(2aminophenyl)N'ph
enyloctanediamide,CAY10433,BML-210(CAY10433),BML210(CAY10433),CHEBI:61077,"Octanediamide, N-(2-aminophenyl)-N'-phenyl-","Octanediamide, N(2aminophenyl)N'phenyl",CHEMBL324053,N-(2-aminophenyl)-N'-pheny
octanedia,N(2aminophenyl)N'phenyoctanedia}

> <pdid>
PD012262

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{9543540}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16394

> <plate>
PLATE 005

> <well>
B2

> <supplier_cmpd_name>
UF010

> <ctcr_id>
11473

> <supplier_cmpd_id>
T3205

> <smiles>
CCCCNNC(=O)c1ccc(cc1)Br

> <pd_targets>
{HDAC2,HDAC3,HDAC6,HDAC1,HDAC8,HDAC11,HDAC10}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Disorders of Developmental Biology",Mitotic,"Diseases of signal transduction by growth factor receptors and s
econd messengers","Generic Transcription Pathway","Disorders of Nervous System Development","M Phase","Signaling by NOTCH1 in Cancer","Transcriptional Regulation by TP53","Pervasive developmental diso
rders","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Regulation of TP53 Activity","Loss of function of MECP2 in Rett sy
ndrome","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability
 to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{UF010,537672-41-6,537672416,4-bromo-N'-butylbenzohydrazide,4bromoN'butylbenzohydrazide,"UF 010",UF-010,SR-01000010887,SR01000010887,CHEMBL4303643,SCHEMBL17141661,AOB5396,EX-A917,EXA917,BDBM163619,BCP
16853,ZINC2711885,MFCD03603083,NSC773315,s5810,AKOS002177817,CS-5227,CS5227,MCULE-2200281997,MCULE2200281997,NSC-773315,AK499434,AS-,AS,T3205}

> <pdid>
PD012273

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{4596836}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    8.8990   -3.2240    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -6.7712    1.1165    0.0000 C   0  0
   -8.2580    0.9183    0.0000 O   0  0
   -7.6935   -2.0117    0.0000 N   0  0
   -7.9647   -3.4878    0.0000 C   0  0
   -6.8223   -4.4598    0.0000 O   0  0
   -9.3784   -3.9919    0.0000 C   0  0  2  0  0  0
   -9.6495   -5.4680    0.0000 C   0  0
  -11.0632   -5.9721    0.0000 C   0  0
  -11.3364   -7.4471    0.0000 C   0  0
  -12.7503   -7.9480    0.0000 C   0  0
  -13.8910   -6.9740    0.0000 C   0  0
  -13.6179   -5.4991    0.0000 C   0  0
  -12.2040   -4.9982    0.0000 C   0  0
  -15.3067   -7.4723    0.0000 O   0  0
  -16.4461   -6.4967    0.0000 C   0  0
  -10.5208   -3.0199    0.0000 N   0  0
   -4.9973   -3.8571    0.0000 O   0  0
    6.3990   -3.2240    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  1
 19 20  1  0
 16 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 24 34  1  6
 15 35  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16395

> <plate>
PLATE 005

> <well>
B3

> <supplier_cmpd_name>
Puromycin dihydrochloride

> <ctcr_id>
11210

> <supplier_cmpd_id>
T2219

> <smiles>
Cl.CN(C)c1ncnc2c1ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)NC(=O)[C@H](Cc1ccc(cc1)OC)N)O.Cl

> <pd_targets>
{NPEPPS,ANPEP,RORC,TP53,HTT,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein",Protease,"Nuclear receptor","Cytochrome P450","Metallo protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Metallo protea
se MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease M1 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","MA: Metallo (M) Peptidases","1F. Retinoic acid-related orphans","CYP3 family","M1: Aminopeptidase N"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Cell Cycle",Metabolism,"Adaptive Immune System","Innate Immune System","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lip
ids","Class I MHC mediated antigen processing & presentation","Neutrophil degranulation","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Antigen processing: Ubiquitination & Proteasome degradation","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Biosynt
hesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Stabili
zation of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{NHP2L1,RPL10L,RPL11,RPL13A,RPL15,RPL19,RPL23,RPL23A,RPL26L1,RPL3,RPL37,RPL8,RSL24D1}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Q27286544,"Puromycin dihydrochloride",58-58-2,"Puromycin hydrochloride","Puromycin (Dihydrochloride)",UNII-PGN54228S5,"Puromycin 2HCl",PGN54228S5,MFCD00012691,"CL 16,536","P 638 dihydrochloride","Sty
lomycin dihydrochloride","3123L, dihydrochloride","Puromycin HCl","CL 13,900 dihydrochloride","Stylomycin hydrochloride","X 185",NCGC00094893-01,"NSC 3055","EINECS 200-387-8","CL16,536",AI3-26818,"pur
omycine dihydrochloride",CAS-58-58-2,SCHEMBL4317,DSSTox_CID_25861,DSSTox_RID_81181,DSSTox_GSID_45861,"Puromycin dihydrochloride from Streptomyces alboniger",C22H29N7O5.2HCl,CHEMBL2104870,DTXSID7045861
,HY-B1743A,Tox21_111352,AKOS024457973,CS-6857,FS-5016,"Puromycin dihydrochloride (animal free)",P-540,X3352,"Puromycin dihydrochloride.Cell cultured tested","Puromycin dihydrochloride from Streptomyce
s alboniger, >=98 (HPLC), powder",T2219}

> <pdid>
PD004400

> <targets>
{DNA synthesis,60S ribosome,Antibiotic,Bacterial}

> <classes>
{DNA Damage/DNA Repair,Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{443311}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 F   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   11.6003    2.2464    0.0000 O   0  0
   11.6003    0.7464    0.0000 C   0  0
   10.3010   -0.0032    0.0000 O   0  0
   12.9003   -0.0036    0.0000 C   0  0
   14.2003    0.7464    0.0000 C   0  0
   15.5003   -0.0036    0.0000 C   0  0
   15.5003   -1.5036    0.0000 O   0  0
   16.7995    0.7460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 10 20  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16396

> <plate>
PLATE 005

> <well>
B4

> <supplier_cmpd_name>
Flupirtine maleate

> <ctcr_id>
7105

> <supplier_cmpd_id>
T6504

> <smiles>
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D 9998",MLS006010189,SCHEMBL124708,SCHEMBL505668,HMS3884I11,s1334,AKOS015896217,CCG-268888,CCG268888,AS-11736,AS11736,SMR003875136,D9998,SW219388-1,SW2193881,S1334,"Flupirtine maleate"}

> <pdid>

> <targets>
{Antimetabolites}

> <classes>
{}

> <pubchem_cids>
{6536833}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   19.1799   -8.3901    0.0000 C   0  0
   18.3019   -7.1739    0.0000 C   0  0
   18.9166   -5.8056    0.0000 C   0  0
   16.8087   -7.3253    0.0000 C   0  0
   16.1941   -8.6936    0.0000 O   0  0
   15.9303   -6.1084    0.0000 S   0  0
   14.4371   -6.2598    0.0000 C   0  0
   13.5586   -5.0430    0.0000 C   0  0
   12.0654   -5.1944    0.0000 C   0  0
   11.1870   -3.9775    0.0000 C   0  0
    9.6938   -4.1290    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.7075   -4.4318    0.0000 O   0  0
    6.4437   -1.8466    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16397

> <plate>
PLATE 005

> <well>
B5

> <supplier_cmpd_name>
PTACH

> <ctcr_id>
11474

> <supplier_cmpd_id>
T3199

> <smiles>
CC(C)C(=O)SCCCCCCC(=O)Nc1nc(cs1)c1ccccc1

> <pd_targets>
{STX1,RORC}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F me
mber 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PTACH,848354-66-5,848354665,"NCH 51",NCH-51,NCH51,"Cpd 51","S-(7-Oxo-7-((4-phenylthiazol-2-yl)amino)heptyl) 2-methylpropanethioate","S(7Oxo7((4phenylthiazol2yl)amino)heptyl) 2methylpropanethioate","S
-(7-Oxo-7-((4-phenylthiazol-2-yl)amino)-heptyl) 2-methylpropanethioate",MFCD08705329,"S-(6-(4-Phenyl-2-thiazolylcarbamoyl)hexyl) th","S(6(4Phenyl2thiazolylcarbamoyl)hexyl) th",T3199}

> <pdid>
PD040455

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{11395181}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 10  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16398

> <plate>
PLATE 005

> <well>
B6

> <supplier_cmpd_name>
MN-64

> <ctcr_id>
11599

> <supplier_cmpd_id>
T3168

> <smiles>
CC(C)c1ccc(cc1)c1cc(=O)c2ccccc2o1

> <pd_targets>
{PARP2,PARP1,TNKS2,TNKS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"DNA Repair",Disease,"Signal Transduction","Base Excision Repair","Infectious disease","Intracellular signaling by second messengers","Resolution of Abasic Sites (AP sites)","Influenza Infection","PI
P3 activates AKT signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Influenza Viral RNA Transcription and Replication","PTEN Regulation","POLB-Dependent Long Pa
tch Base Excision Repair","vRNA Synthesis","Regulation of PTEN stability and activity"}

> <broad_targets>
{TNKS}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{N6,mn-64,mn64,92831-11-3,92831113,"MN 64",4'-Isopropylflavone,4'Isopropylflavone,2-(4-Isopropylpheny)-4H-chroMen-4-one,2(4Isopropylpheny)4HchroMen4one,2-(4-propan-2-ylphenyl)chromen-4-one,2(4propan2y
lphenyl)chromen4one,CHEMBL2431867,2-(4-(1-Methylethyl)phenyl)-4H-1-benzopyran-4-one,2(4(1Methylethyl)phenyl)4H1benzopyran4one,2-(4-(propan-2-yl)phenyl)-4H-chromen-4-one,2(4(propan2yl)phenyl)4Hchromen4
one,Bio2B2,4bs4,2-(4-isopr,2(4isopr,T3168,MN-64}

> <pdid>
PD012261

> <targets>
{Tankyrase}

> <classes>
{Others}

> <pubchem_cids>
{2802462}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6963   -0.7681    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2938   -0.7728    0.0000 C   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -16.8971    0.7183    0.0000 C   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -15.6059    2.9727    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16399

> <plate>
PLATE 005

> <well>
B7

> <supplier_cmpd_name>
Pimelic diphenylamide 106

> <ctcr_id>
11477

> <supplier_cmpd_id>
T3193

> <smiles>
Cc1ccc(cc1)NC(=O)CCCCCC(=O)Nc1ccccc1N

> <pd_targets>
{HDAC1,HDAC2,HDAC10,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Di
sorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+
PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5m
C-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"Pimelic Diphenylamide 106","TC-H 106","TCH 106",937039-45-7,937039457,N'-(2-aminophenyl)-N-(4-methylphenyl)heptanediamide,N'(2aminophenyl)N(4methylphenyl)heptanediamide,N1-(2-aminophenyl)-N7-(4-meth
ylphenyl)-heptanediamide,N1(2aminophenyl)N7(4methylphenyl)heptanediamide,"RGFA-8;TC-H 106;Histone Deacetylase Inhibitor VII","RGFA8;TCH 106;Histone Deacetylase Inhibitor VII",RGFA-8,RGFA8,SCHEMBL1065,
T3193,"Pimelic diphenylamide 106"}

> <pdid>
PD012256

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,NF-¦ªb,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{16070100}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0180    4.4680    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5990    4.4584    0.0000 C   0  0
   -3.8991    3.7085    0.0000 O   0  0
   -5.1990    4.4587    0.0000 C   0  0
   -6.4995    3.7111    0.0000 C   0  0
   -7.7971    4.4635    0.0000 C   0  0
   -7.7944    5.9635    0.0000 C   0  0
   -9.0912    6.7189    0.0000 C   0  0
   -9.0864    8.2197    0.0000 C   0  0
   -7.8683    9.0731    0.0000 S   0  0
   -8.3243   10.5021    0.0000 C   0  0
   -7.4362   11.7110    0.0000 O   0  0
   -9.8242   10.5101    0.0000 N   0  0
  -10.2953    9.0859    0.0000 C   0  0
  -11.7216    8.6215    0.0000 O   0  0
   -6.4940    6.7111    0.0000 C   0  0
   -5.1963    5.9587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 31 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16400

> <plate>
PLATE 005

> <well>
B8

> <supplier_cmpd_name>
Troglitazone

> <ctcr_id>
765

> <supplier_cmpd_id>
T3170

> <smiles>
Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc3ccc(CC4SC(=O)NC4=O)cc3

> <pd_targets>
{MAOB,KMT2A,MEN1,PPARG,MAPT,RORC,ABCB11,PTPN1,NR1I2,RECQL,AKR1B1,MAOA,UGT1A6,MAPK1,ALOX15,CYP2C9,HTR2B,TBXAS1,ABCC4,CACNA1C,ADORA3,IDO1,CA2,ABCC3,IDO2,TRPM3,ACSL4,SERPINE1,SLC29A1,ESRRG,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Membrane receptor","Ion channel","Unclassified protein","Secreted protein",Oxidoreductase,Reader,"Nuclear r
eceptor","Primary active transporter",Phosphatase,Transferase,Kinase,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel",Lyase,"Electrochemical transporter",Bromodomain
,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Protein Phosphatase","Protein Kinase","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 5","V
oltage-gated calcium channel","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F",
"ABCB subfamily","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 5A",
"ABCC subfamily","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 1 g
roup C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Serotonin rece
ptor","Cytochrome P450 5A1","Adenosine receptor","SLC29 Facilitative nucleoside transporter family","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group 
B member 1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Catecholamine turnover","Nuclear hormone receptors","ATP-binding cassette transporter family",Phosphatases,"1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.
x)","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","1.13.11.- Dioxygenases","Carbonic anhydrases","SLC superfamily of solute carriers","1C. Peroxiso
me proliferator-activated receptors","1F. Retinoic acid-related orphans","ABCB subfamily","Protein tyrosine phosphatases non-receptor type (PTPN)","1I. Vitamin D receptor-like receptors","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors",CYP5,"CYP7 and CYP8 families","ABCC subfamily","Voltage-gated calcium channels"
,"Adenosine receptors","Transient Receptor Potential channels","SLC28 and SLC29 families of nucleoside transporters","3B. Estrogen-related receptors","Mitogen-activated protein kinases (MAP kinases)",
"SLC29 family","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Neuronal System","Metabolism of proteins","Immune System","Signal Transduction",Hemostasis,"Developmental Biology","Transport of small molecules","Biolog
ical oxidations","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Post-translational protein modification","Innate Immune System","Signaling by GPCR","
Platelet activation","signaling and aggregation","Nervous system development","Metabolism of amino acids and derivatives","O2/CO2 exchange in erythrocytes","Ion channel transport","Integration of ener
gy metabolism","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Meta
bolism of steroids",SUMOylation,"Phase II - Conjugation of compounds","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Response to eleva
ted platelet cytosolic Ca2+","Axon guidance","Tryptophan catabolism","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Regulation of insulin secretion","Transport of
 vitamins",nucleosides,"and related molecules","Amine Oxidase reactions","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUN
X3","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones",Glucuronidation,"Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived
 SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","NCAM signaling for neurite out-growth","TRP channels","Free fatty acids regulate 
insulin secretion","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Nuclear Receptor transcripti
on pathway","Transcriptional regulation by RUNX2","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MECP2 regulates transcription factors","Post NMDA receptor activation even
ts","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Pregnenolo
ne biosynthesis","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Amine ligand-binding receptors",Eicosanoids,"NCAM1 interactions","Nucleotide-like (purinergic) 
receptors","Recycling of bile acids and salts","Intracellular metabolism of fatty acids regulates insulin secretion","SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription","Regulation of RUNX2 expre
ssion and activity","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins 
and resolvins","CYP2E1 reactions","Serotonin receptors","Adenosine P1 receptors","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP2C8,PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{RESTW146,troglitazone,97322-87-7,97322877,Rezulin,Romglizone,Prelay,CS-045,CS045,Romozin,Noscal,"CS 045","Rezulin (TN)","GR 92132X","CCRIS 8969",GR92132X,"CI 991",CI-991,CI991,GR-92132X,C24H27NO5S,CH
EBI:9753,"Troglitazone (CS-045)","Troglitazone (CS045)",NCGC00164445-01,NCGC0016444501,DSSTox_CID_3719,DSSToxCID3719,DSSTox-CID-3719,"DSSTox CID 3719",DSSTox_RI,DSSToxRI,DSSTox-RI,"DSSTox RI",T3170,Pr
estw-1467,Troglitazone}

> <pdid>
PD004285

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5591}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16401

> <plate>
PLATE 005

> <well>
B9

> <supplier_cmpd_name>
Enoxacin

> <ctcr_id>
1664

> <supplier_cmpd_id>
T0717L

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3

> <pd_targets>
{GYRA,GYRB,LMNA,ATP6V1B2,PARC,TOPB,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,Isomerase,"Primary active transporter","F-type and V-type ATPases","V-type ATPase"}

> <pathway_chembl>
{Transporters,Enzymes,"F-type and V-type ATPases","DNA topoisomerases","V-type ATPase"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by Receptor Tyrosine Kinases","M Phase","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","
Insulin receptor recycling","G0 and Early G1","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{74011-58-8,74011588,Penetrex,Enoxacine,Comprecin,AT-2266,AT2266,Bactidan,Enoxacino,Enoxacinum,Flumark,Enoxor,Almitil,CI-919,CI919,enofloxacin,"CI 919","Enoxacin (Penetrex)","PD 107779",PD-107779,PD10
7779,1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,1ethyl6fluoro4oxo7piperazin1yl1,8-naphthyridine-3-car,8naphthyridine3car,T0717L,T0717,1503215,Prestw-1401,Enoxacin,"Enoxacin Sesquihydrate",ENOXACIN}

> <pdid>
PD001045

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{28230148,3229}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    1.6105    5.2165    0.0000 C   0  0
    3.1022    5.3733    0.0000 C   0  0
    3.7123    4.0030    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.2030    3.8457    0.0000 N   0  0
    6.0847    5.0592    0.0000 C   0  0
    7.5764    4.9024    0.0000 C   0  0
    8.4581    6.1160    0.0000 C   0  0
    7.8480    7.4863    0.0000 C   0  0
    6.3562    7.6431    0.0000 C   0  0
    5.4745    6.4295    0.0000 C   0  0
    3.9828    6.5863    0.0000 C   0  0
    8.7297    8.6998    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  4  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 14  1  0
 22 26  1  0
  3 27  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16402

> <plate>
PLATE 005

> <well>
B10

> <supplier_cmpd_name>
Hydroxy Camptothecine

> <ctcr_id>
11035

> <supplier_cmpd_id>
T1521

> <smiles>
CC[C@@]1(c2c(COC1=O)c(=O)n1Cc3c(c1c2)nc1ccc(cc1c3)O)O

> <pd_targets>
{CASP1,KMT2A,MEN1,CYP3A4,CASP7,RORC,IMPA1,HBB,TOP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Secreted protein",Protease,Reader,"Cytochrome P450","Nuclear receptor",Hydrolase,Isomerase,"Cysteine protease",Bromodomain,"Cytochrome P450 famil
y 3","Nuclear hormone receptor subfamily 1","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C14 family","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","Nuclear hormone receptors","Inositol phosphate turnover","DNA topoisomerases","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retino
ic acid-related orphans","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Programmed Cell Death","Immune System","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids",Apoptosis,"Inositol phosphate me
tabolism","Innate Immune System","Post-translational protein modification","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Intrinsic Pathway for Apoptosis"
,"Synthesis of IP2",IP,"and Ins in the cytosol","Neutrophil degranulation",SUMOylation,"Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Tra
nscriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","
RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of DNA replication proteins","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Act
ivation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{10-Hydroxycamptothecin,10Hydroxycamptothecin,19685-09-7,19685097,(S)-10-Hydroxycamptothecin,(S)10Hydroxycamptothecin,Hydroxycamptothecin,10-hydroxycamptothecine,10hydroxycamptothecine,Hydroxycamptoth
ecine,10-Hydroxy-Camptothecin,10HydroxyCamptothecin,"Camptothecin, hydroxy-","Camptothecin, hydroxy","10-Hydroxy camptothecin","10Hydroxy camptothecin",UNII-9Z01632KRV,UNII9Z01632KRV,NSC107124,Irin,T1
521,T2764,T4952,"Hydroxy Camptothecine",10-Hydroxycampothecin}

> <pdid>
PD001274

> <targets>
{Topo I,Apoptosis,Topoisomerase}

> <classes>
{DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{97226}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    1.4996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16403

> <plate>
PLATE 005

> <well>
B11

> <supplier_cmpd_name>
Parthenolide

> <ctcr_id>
8275

> <supplier_cmpd_id>
T2140

> <smiles>
OC(=O)CCCCCCCCCCCCCCCC#C

> <pd_targets>
{CYP2D6,CYP2C19,CYP2C9,MAPT,CYP1A2,HSD17B10,CYP4F2,LEF}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Cytochrome P450",Oxidoreductase,Protease,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 4","Metallo protease","Cytochrome P450 family 
2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 4F","Metallo protease MAE clan","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 
1A1","Cytochrome P450 4F2","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family","CYP4 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Biological oxidations","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Infectious disease","Phase I - Functionalization of c
ompounds","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate typ
e","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins",Xenobiotics,"Post NMDA receptor activation events",Eicosanoids,"CYP2E1 reactions","Activation of AMPK 
downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"7OCTADECYNOIC ACI","17-octadecynoic acid","17octadecynoic acid",34450-18-5,34450185,"Octadec-17-ynoic acid","Octadec17ynoic acid","Alkynyl Stearic Acid",17-ODYA,17ODYA,MFCD00077382,17-OCTADECYNOICAC
ID,17OCTADECYNOICACID,SR-01000597622,SR01000597622,Tocris-0607,Tocris0607,"17-octadecyn-1-oic acid","17octadecyn1oic acid",CBiol_001996,CBiol001996,CBiol-001996,"CBiol 001996",BSPBio_001367,BSPBio0013
67,BSPBio-001367,"BSPBio 001367",KBioGR_000087,KBioGR000087,KBioGR-000087,"KBioGR 000087",KBioSS_000087,KBioSS000087,KBioSS-000087,"KBioSS 000087",SC,90270,parthenolide}

> <pdid>
PD020042

> <targets>
{Apoptosis,Autophagy,Mitophagy,NF-ºB}

> <classes>
{Apoptosis,Autophagy,NF-ºB}

> <pubchem_cids>
{1449}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16404

> <plate>
PLATE 005

> <well>
C2

> <supplier_cmpd_name>
Sophoridine

> <ctcr_id>
5024

> <supplier_cmpd_id>
T3339

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
   -0.5322    1.2812    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  1  0  0  0
   -3.1340   -1.6754    0.0000 C   0  0  1  0  0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  2  0  0  0
   -1.8331   -3.9027    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0  1  0  0  0
   -1.8331   -5.4027    0.0000 O   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -6.9931   -3.9273    0.0000 O   0  0
   -3.1340    0.0394    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    2.1287   -1.3994    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.5554    2.4435    0.0000 C   0  0  1  0  0  0
    3.6345    1.4548    0.0000 O   0  0
    4.9133    2.2389    0.0000 C   0  0  2  0  0  0
    4.5627    3.6973    0.0000 C   0  0
    3.0673    3.8146    0.0000 C   0  0
    6.2976    1.6659    0.0000 C   0  0
    7.4871    2.5798    0.0000 C   0  0
    7.6839    1.0929    0.0000 C   0  0
    6.4948    0.1789    0.0000 O   0  0
    1.5218    3.5305    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11  6  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14  1  1  0
 14  5  1  0
 12 15  1  6
 10 16  1  0
 10 17  1  0
  9 18  1  1
  6 19  1  0
 19  5  1  0
 20  2  1  1
 20 21  1  0
 21 22  1  0
 22  1  1  0
 21 23  1  6
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 26 29  1  6
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24 33  1  1
  2 34  1  1
  1 35  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16405

> <plate>
PLATE 005

> <well>
C3

> <supplier_cmpd_name>
Cycloastragenol

> <ctcr_id>
11600

> <supplier_cmpd_id>
T3333

> <smiles>
[C@]12([C@](CC[C@@]34[C@]5(CC[C@@H](C([C@@H]5[C@H](C[C@@H]13)O)(C)C)O)C4)([C@H]([C@@H](C2)O)[C@]1(O[C@H](CC1)C(C)(C)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3333,Cycloastragenol}

> <pdid>
PD039488

> <targets>
{Telomerase}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{132399067}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5962   -4.1069    0.0000 O   0  0
   -8.9138   -4.8255    0.0000 P   0  0
  -10.1939   -4.0436    0.0000 O   0  0
  -10.2311   -5.5430    0.0000 O   0  0
   -8.9513   -6.3250    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16406

> <plate>
PLATE 005

> <well>
C4

> <supplier_cmpd_name>
Fludarabine Phosphate

> <ctcr_id>
5380

> <supplier_cmpd_id>
T6501

> <smiles>
Nc1nc(F)nc2n(cnc12)C3OC(CO[P](O)(O)=O)C(O)C3O

> <pd_targets>
{CA5A,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Lyase,Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Reversible hydration of carbon dioxide"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{fludara,FAMP,"9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-.beta.-D-arabinofuranosyl)-","9HPurin6amine, 2fluoro9(5Ophosphono.beta.Darabinofuranosyl)","9H Purin 6 amine, 2 fluoro 9 (5 O phosphono .beta
. D arabinofuranosyl)",2-F-ara-AMP,2FaraAMP,2FaraAM,312887,"NSC 312887","Fludarabine phosphate"}

> <pdid>
PD000327

> <targets>
{}

> <classes>
{"Purine Antimetabolite"}

> <pubchem_cids>
{3368,118985277}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1947   -1.5091    0.0000 C   0  0
   -5.1905   -3.0091    0.0000 C   0  0
   -3.8893   -3.7554    0.0000 C   0  0
   -2.5924   -3.0018    0.0000 C   0  0
   -2.5967   -1.5018    0.0000 C   0  0
   -1.2890   -3.7458    0.0000 O   0  0
    0.0068   -2.9903    0.0000 C   0  0
   -3.8820   -5.2563    0.0000 O   0  0
   -2.5798   -6.0007    0.0000 C   0  0
   -6.4897   -3.7605    0.0000 O   0  0
   -7.7898   -3.0124    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16407

> <plate>
PLATE 005

> <well>
C5

> <supplier_cmpd_name>
Combretastatin A4

> <ctcr_id>
11601

> <supplier_cmpd_id>
T6212

> <smiles>
COc1c(cc(cc1)/C=C\c1cc(c(c(c1)OC)OC)OC)O

> <pd_targets>
{TUBB2B,TUBA1A,TOP1,TPPP,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,BETA-TUBULIN,ABCB1,SLC22A2,SLCO2B1,SLC22A8,SLC22A6}

> <pathway_gtopdb>
{"Structural protein",Enzyme,"Unclassified protein",Transporter,Isomerase,"Primary active transporter","Electrochemical transporter","ATP-binding cassette","SLC superfamily of solute carriers","ABCB s
ubfamily","SLC22 family of organic cation and anion transporters","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{"Other protein targets",Transporters,Tubulins,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation and anion transporters","
SLCO family of organic anion transporting polypeptides","Organic cation transporters (OCT)","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Transport of small molecules",Mitotic,"Abacavir transport and metabolism","SLC-mediated transmembrane transport","M Phase","Mitotic G2-G2/M phases","Abacavir transmembrane tr
ansport","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of vitamins",nucleosides,"and related molecules","Mitotic Metaphase and Anaphase","G2/M Transition","Or
ganic cation/anion/zwitterion transport","Transport of organic anions","Mitotic Anaphase","Centrosome maturation","Organic cation transport","Organic anion transport","Nuclear Envelope (NE) Reassembly
","Loss of proteins required for interphase microtubule organization from the centrosome","Sealing of the nuclear envelope (NE) by ESCRT-III","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{117048-59-6,117048596,"Combretastatin A4","Combretastatin A-4","Combrestatin A4",Combretastatin-A4,CombretastatinA4,"(Z)-2-METHOXY-5-(3,4,5-TRIMETHOXYSTYRYL)PHENOL","(Z)2METHOXY5(3,4,5TRIMETHOXYSTYRY
L)PHENOL",CA-4,CA4,UNII-16U6OP69RQ,UNII16U6OP69RQ,"NSC 817373","Crc 87-09","Crc 8709",CHEMBL67,NSC-613729,NSC613729,16U6OP69RQ,2-methoxy-5-((Z)-2-,2methoxy5((Z)2,T6212}

> <pdid>
PD016776

> <targets>
{Tubulin ¦Â,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{5351344}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4965    0.7465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 14 23  1  0
  4 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16408

> <plate>
PLATE 005

> <well>
C6

> <supplier_cmpd_name>
Eupatilin

> <ctcr_id>
11235

> <supplier_cmpd_id>
T3362

> <smiles>
COc1c(cc(cc1)c1cc(=O)c2c(c(c(cc2o1)O)OC)O)OC

> <pd_targets>
{OPRM1,OPRD1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","GPCR ligand binding","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Opioid Signalling","Peptide ligand
-binding receptors","G-protein activation"}

> <broad_targets>
{}

> <broad_moa>
{"mucus protecting agent"}

> <synonyms>
{Eupatilin,22368-21-4,22368214,Euptailin,"5,7-Dihydroxy-3',4',6-trimethoxyflavone","5,7Dihydroxy3',4',6trimethoxyflavone",CHEBI:4932,UNII-4D58O05490,UNII4D58O05490,"2-(3,4-dimethoxyphenyl)-5,7-dihydro
xy-6-methoxychromen-4-one","2(3,4dimethoxyphenyl)5,7dihydroxy6methoxychromen4one",CHEMBL312750,4D58O05490,"NSC 122413",SCHEMBL1033509,"Eupatilin, >=98 (HPLC)",DTXSI,T3362}

> <pdid>
PD017172

> <targets>
{Autophagy,PPAR}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5273755}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   11.6975    0.7387    0.0000 O   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    7.8004    2.9888    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 C   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
   -7.7851    3.0136    0.0000 O   0  0
  -10.3884    1.5225    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 26 30  1  0
 19 31  1  0
 31  2  1  0
 31 32  1  1
 17 33  1  6
 33 34  1  0
 35  1  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 35  1  0
 42 43  1  6
 37 44  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16409

> <plate>
PLATE 005

> <well>
C7

> <supplier_cmpd_name>
Verbascoside

> <ctcr_id>
11602

> <supplier_cmpd_id>
T3375

> <smiles>
O([C@H]1[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]1O)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C

> <pd_targets>
{PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,L3MBTL1,REP,PTGS2,POL}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,Transferase,Oxidoreductase,Hydrolase,"Protein Kinase","Methyl-lysine/arginine binding protein","AGC protein kinase group","MBT domain","AGC protein kinase 
PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Viral protein targets",Cyclooxygenase,"AGC: Containing PKA",PKG,"PKC families","Coronavirus (CoV
) proteins","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Signaling by GPCR","Generic Transcription Pat
hway","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Biosynthesis of DPA-de
rived SPMs","G alpha (i) signalling events","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Visual phototransduction","Regulation of TP53
 Activity through Methylation","Replication of the SARS-CoV-2 genome","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor","PKC inhibitor"}

> <synonyms>
{Acteoside,Verbascoside,61276-17-3,61276173,Kusaginin,Verbacoside,"TJC 160",UNII-3TGX09BD5B,UNII3TGX09BD5B,acetoside,"NSC 603831",3TGX09BD5B,Verbacoside;,Acteoside;,MFCD00221751,MLS002473233,SCHEMBL65
7970,CHEBI:9953,CHEMBL231853,CHEMBL444478,cid_5281800,cid5281800,cid-5281800,"cid 5281800",T3375}

> <pdid>
PD012066

> <targets>
{"Immunology & Inflammation related",p53,PARP1,PKC,Apoptosis,Bacterial,HSV}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Cytoskeletal Signaling,DNA Damage/DNA Repair,Anti-infection,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{5281800}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8991   -0.7525    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4978   -0.7562    0.0000 N   0  0
    6.4979    0.7438    0.0000 C   0  0
    7.7969    1.4938    0.0000 C   0  0
    9.0960    0.7438    0.0000 O   0  0
    9.0960   -0.7562    0.0000 C   0  0
    7.7969   -1.5062    0.0000 C   0  0  1  0  0  0
    7.7970   -3.0062    0.0000 C   0  0
    3.8947   -5.2537    0.0000 C   0  0
    5.1944   -6.0042    0.0000 S   0  0  1  0  0  0
    5.1952   -7.5042    0.0000 O   0  0
    6.4937   -6.7537    0.0000 N   0  0
    6.4932   -5.2539    0.0000 C   0  0
    3.2601   -6.4862    0.0000 C   0  0
    2.5100   -5.1872    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  1
  4 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  1
 14 19  1  0
 19 20  1  0
 20 14  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16410

> <plate>
PLATE 005

> <well>
C8

> <supplier_cmpd_name>
AZD6738

> <ctcr_id>
11603

> <supplier_cmpd_id>
T3338

> <smiles>
n1c(nc(cc1N1CCOC[C@H]1C)C1([S@@](=O)(=N)C)CC1)c1c2c(ncc1)[nH]cc2

> <pd_targets>
{MTOR,ATR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","ATR subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Generic Transcription Pathway","Homology Directed Repair","Transcriptional Regulatio
n by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Regulation of TP53 Expression and D
egradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATR}

> <broad_moa>
{"ATR kinase inhibitor"}

> <synonyms>
{Ceralasertib,AZD6738,1352226-88-0,1352226880,AZD-6738,CHEMBL4285417,BDBM50468001,BDBM60432,"AZD 6738","Ceralasertib (USAN/INN)",GTPL9390,SCHEMBL9979340,EX-A1101,EXA1101,MFCD29472273,NSC780249,NSC8009
79,s7693,"1352226-88-0 (free base)","1352226880 (free base)",AKOS032960475,ZINC143911816,CCG,T3338}

> <pdid>
PD012266

> <targets>
{ATM/ATR,ATR}

> <classes>
{"DNA Damage/DNA Repair","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{54761306}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -9.5055   -3.7709    0.0000 C   0  0
   -8.0474   -3.4190    0.0000 N   0  0
   -7.6236   -1.9801    0.0000 C   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 11  1  0
 23 24  1  0
 24 13  1  0
 24 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16411

> <plate>
PLATE 005

> <well>
C9

> <supplier_cmpd_name>
AG-14361

> <ctcr_id>
751

> <supplier_cmpd_id>
T6339

> <smiles>
CN(C)Cc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34

> <pd_targets>
{PARP1,GSK3B}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","SARS-CoV Infections","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","vRNA Synthesis","SARS-CoV-1 Genome Replication and
 Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{AG14361,328543-09-5,328543095,AG-14361,UNII-48N0U0K50I,UNII48N0U0K50I,"AG 14361",CHEMBL65892,48N0U0K50I,AG-014361,AG014361,SMR000486393,cc-486,cc486,MLS001065917,MLS006011157,GTPL8094,SCHEMBL6196282,
CHEBI:92015,cid_9840076,cid9840076,cid-9840076,"cid 9840076",DTXSID80186513,TBI-361,TBI361,HMS2210M16,HMS3349J15,HMS3655J06,BCP02449,E,T6339,S2178}

> <pdid>
PD010840

> <targets>
{PARP}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{9840076}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
   14.2688   -3.7400    0.0000 C   0  0
   14.2761   -5.2400    0.0000 O   0  0
   12.9805   -5.9975    0.0000 C   0  0
   12.9857   -7.4975    0.0000 C   0  0
   11.6892   -8.2520    0.0000 C   0  0
   10.3875   -7.5065    0.0000 C   0  0
   10.3824   -6.0065    0.0000 C   0  0
   11.6789   -5.2520    0.0000 C   0  0
    9.0888   -8.2588    0.0000 C   0  0
    9.0914   -9.7587    0.0000 O   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
   -1.4259   -3.0331    0.0000 C   0  0
   -0.6691   -1.7380    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    6.4885   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 29 34  1  0
 34 24  1  0
 14 35  1  0
 35 36  1  0
 36 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16412

> <plate>
PLATE 005

> <well>
C10

> <supplier_cmpd_name>
NVP-TNKS656

> <ctcr_id>
11604

> <supplier_cmpd_id>
T3261

> <smiles>
COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc(=O)c3c(CCOC3)[nH]2)CC1

> <pd_targets>
{TNKS2,TNKS,PARP2,WNT3A}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Disease,"Intracellular signaling by second messengers","Base Excision Repair","Diseases of signal transduction by growth factor receptors and second messengers","PI
P3 activates AKT signaling","Resolution of Abasic Sites (AP sites)","Signaling by WNT in cancer","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Signa
ling by RNF43 mutants","Regulation of PTEN stability and activity","POLB-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{TNKS2}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{VPTNKS65,NVP-TNKS656,NVPTNKS656,1419949-20-4,1419949204,TNKS656,NVP-TNKS-656,TNKS-656,CHEMBL2419706,TNK-S656,"TNKS 656",SCHEMBL14638273,SCHEMBL21843258,GTPL10674,BCP28685,EX-A2627,EXA2627,BDBM5043979
1,ZINC96283562,AKOS027323458,CCG-269654,CCG269654,"example 5 (WO2013012723A1)",co,T3261}

> <pdid>
PD071440

> <targets>
{TNKS2}

> <classes>
{Metabolism}

> <pubchem_cids>
{136237316}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 N   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16413

> <plate>
PLATE 005

> <well>
C11

> <supplier_cmpd_name>
T0070907

> <ctcr_id>
2357

> <supplier_cmpd_id>
T6689

> <smiles>
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2

> <pd_targets>
{PPARG,RORC,MAPK1,CYP3A4,ALOX15}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Kinase,"Cytochrome P450",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor s
ubfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone rece
ptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","1C. Peroxisome proliferator-activated receptors","1F. Retinoic acid-related orphans","CMG
C: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Metabolism,"RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids","Generic Transcription Pathway","Toll-like Receptor Cascad
es","Biosynthesis of specialized proresolving mediators (SPMs)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-d
erived SPMs","Biosynthesis of DPA-derived SPMs","MECP2 regulates transcription factors","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis 
of maresins","Biosynthesis of DPAn-3 SPMs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAPK targets/ Nuclear events mediated 
by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PPARG}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{313516-66-4,313516664,T0070907,2-CHLORO-5-NITRO-N-4-PYRIDINYLBENZAMIDE,2CHLORO5NITRON4PYRIDINYLBENZAMIDE,2-chloro-5-nitro-N-(pyridin-4-yl)benzamide,2chloro5nitroN(pyridin4yl)benzamide,2-chloro-5-nitr
o-N-pyridin-4-ylbenzamide,2chloro5nitroNpyridin4ylbenzamide,"T 0070907",T-0070907,"Benzamide, 2-chloro-5-nitro-N-4-pyridinyl-","Benzamide, 2chloro5nitroN4pyridinyl",2-Chloro-5-nitro-N-(4-pyridyl)benza
mi,2Chloro5nitroN(4pyridyl)benzami,T6689,S2871}

> <pdid>
PD010536

> <targets>
{PPAR}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{2777391}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8036   -3.1167    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -7.7890   -1.5185    0.0000 N   0  0
   -9.0920   -0.7751    0.0000 C   0  0
  -10.3872   -1.5316    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 N   0  0
   -9.0768   -3.7750    0.0000 C   0  0
   -7.7816   -3.0185    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1742   -4.0242    0.0000 C   0  0
   -2.6753   -5.4380    0.0000 C   0  0
   -1.4855   -6.3515    0.0000 C   0  0
   -0.2491   -5.5022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 11 25  1  0
 25 26  2  0
 26  8  1  0
 26 27  1  0
 27  6  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16414

> <plate>
PLATE 005

> <well>
D2

> <supplier_cmpd_name>
Ribociclib

> <ctcr_id>
7904

> <supplier_cmpd_id>
T6199

> <smiles>
CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5

> <pd_targets>
{CCNA2,CDK2,CDK4,CDK6,CCNT1,CDK9,CCND3,CCND1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK4 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","G1 Phase","Transcriptional Regulation 
by TP53","Cyclin D associated events in G1","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Ribociclib,1211441-98-3,1211441983,LEE011,LEE-011,"Ribociclib (LEE011)",Kisqali,"LEE 011",UNII-TK8ERE8P56,UNIITK8ERE8P56,TK8ERE8P56,LEE011A,"Ribociclib Free Base","1211441-98-3 (free base)","12114419
83 (free base)",1328934-40-2,1328934402,Ribociclib(LEE011),"Ribociclib (USAN:INN)",Ribociclib-(d6),Ribociclib(d6),Tube013,T6199,778909,S7440}

> <pdid>
PD010313

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{44631912}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6963   -0.7681    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2938   -0.7728    0.0000 C   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -16.8971    0.7183    0.0000 C   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -15.6059    2.9727    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16415

> <plate>
PLATE 005

> <well>
D3

> <supplier_cmpd_name>
RG2833

> <ctcr_id>
93

> <supplier_cmpd_id>
T6639

> <smiles>
Cc1ccc(cc1)C(=O)NCCCCCC(=O)Nc2ccccc2N

> <pd_targets>
{HDAC3,HDAC1,HDAC2,NCOR2,HDAC8}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Disorders of Nervous System Development","Generic Transcription 
Pathway","M Phase","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity",
"Mitotic Anaphase","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatid
s"}

> <broad_targets>
{HDAC1,HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{RG2833,1215493-56-3,1215493563,RG-2833,"RGFP 109",RGFP109,"RG2833 (RGFP109)",N-(6-((2-Aminophenyl)amino)-6-oxohexyl)-4-methylbenzamide,N(6((2Aminophenyl)amino)6oxohexyl)4methylbenzamide,UNII-17V14R89
EU,UNII17V14R89EU,RGFP-109,N-(6-(2-Aminophenylamino)-6-oxohexyl)-4-methylbenzamide,N(6(2Aminophenylamino)6oxohexyl)4methylbenzamide,17V14R89EU,N-(6-(2-aminoanilino,N(6(2aminoanilino,T6639,S7292,RG2833
(RGF109)}

> <pdid>
PD010362

> <targets>
{HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{56654642}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5954    3.5619    0.0000 C   0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -4.1272    5.4909    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 13 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16416

> <plate>
PLATE 005

> <well>
D4

> <supplier_cmpd_name>
ITSA1

> <ctcr_id>
11605

> <supplier_cmpd_id>
T3358

> <smiles>
c1ccc2c(c1)nnn2C(=O)c1c(cc(cc1)Cl)Cl

> <pd_targets>
{GLA,THRB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2
"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of lipids","Post-translational protein modification","Sphingolipid metabolism",SUMOylation,"Glycosphingolipid metabolism","SUMO E3 ligases SUMOylate ta
rget proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ITSA-1,ITSA1,200626-61-5,200626615,"ITSA-1 (ITSA1)","ITSA1 (ITSA1)","N-(1H-Benzotriazol-1-yl)-2,4-dichlorobenzamide","N(1HBenzotriazol1yl)2,4dichlorobenzamide","benzotriazol-1-yl-(2,4-dichlorophenyl)
methanone","benzotriazol1yl(2,4dichlorophenyl)methanone","(1H-Benzo(d)(1,2,3)triazol-1-yl)(2,4-dichlorophenyl)methanone","(1HBenzo(d)(1,2,3)triazol1yl)(2,4dichlorophenyl)methanone",1-(2,1(2,4-dichloro
benzoyl)-1H-1,4dichlorobenzoyl)1H1,2,3-benzotriaz,3benzotriaz,T3358}

> <pdid>
PD015756

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{771910}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 N   0  0
    7.7808  -10.5183    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16417

> <plate>
PLATE 005

> <well>
D5

> <supplier_cmpd_name>
Trichostatin A

> <ctcr_id>
4534

> <supplier_cmpd_id>
T6270

> <smiles>
C[C@H](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C

> <pd_targets>
{MAPT,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,HDA106,F3,HDAH,FTL,SIRT6,NCOR2,SMN1,HD1B,ALDH1A1,SF3B3,NCOR1}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein",Eraser,Hydrolase,Reader,Oxidoreductase,"Histone deacetylase","Methyl-lysine/
arginine binding protein","HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV","HDAC class III","Tudor domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Gene expression (Transcription)","Vesicle-mediated transport","Cell Cycle","DNA Repair","Metabolism of RNA",Metabolism,"Transmission across Chemical S
ynapses","Disorders of Developmental Biology","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcripti
on","Membrane Trafficking",Mitotic,"DNA Double-Strand Break Repair","Metabolism of non-coding RNA","Biological oxidations","Processing of Capped Intron-Containing Pre-mRNA","Neurotransmitter receptors
 and postsynaptic signal transmission","Disorders of Nervous System Development","Signaling by NTRKs","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","trans-Golgi Network Vesicle Buddi
ng","M Phase","Homology Directed Repair","snRNP Assembly","Phase I - Functionalization of compounds","mRNA Splicing","Activation of NMDA receptors and postsynaptic events","Pervasive developmental dis
orders","Signaling by NTRK1 (TRKA)","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase",
"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","mRNA Splicing - Major Pathway","Post NMDA receptor activation ev
ents","Loss of function of MECP2 in Rett syndrome","Nuclear Events (kinase and transcription factor activation)","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone develop
ment","Mitotic Anaphase","Regulation of TP53 Activity","Processing of DNA double-strand break ends","Activation of AMPK downstream of NMDARs","Loss of MECP2 binding ability to 5mC-DNA","NGF-stimulated
 transcription","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","Regula
tion of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{MolMap_000049,MolMap000049,MolMap-000049,"MolMap 000049",CBiol_001921,CBiol001921,CBiol-001921,"CBiol 001921",KBioGR_000528,KBioGR000528,KBioGR-000528,"KBioGR 000528",KBioSS_000528,KBioSS000528,KBioS
S-000528,"KBioSS 000528",KBio2_000528,KBio2000528,KBio2-000528,"KBio2 000528",KBio2_003096,KBio2003096,KBio2-003096,"KBio2 003096",KBio2_005664,KBio2005664,KBio2-005664,"KBio2 005664",KBio3_000955,KBi
o3000955,KBio3-000955,"KBio3 000955",KBio3_000956,KBio3000956,KBio3-000956,"KBio3 000956",Bio1_000207,Bio1000207,Bio1-000207,"Bio1 000207",Bio1_000696,Bio1000696,Bio1-000696,"Bio1 000696",Bio1_001185,
Bio1001185,Bio1-001185,"Bio1 001185",Bio2_000434,Bio2000434,Bio2-000434,"Bio2 000434",Bio2_000914,Bio2000914,Bio2-000914,"Bio2 000914",SMP1_000303,SMP1000303,SMP1-000303,"SMP1 000303",NCGC00162453-10,
NCGC0016245310,Q27164914,T6270,"Trichostatin A","TRICHOSTATIN A"}

> <pdid>
PD006326

> <targets>
{"HDAC Inhibitors"}

> <classes>
{}

> <pubchem_cids>
{105115}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 N   0  0
    5.4984    5.5498    0.0000 C   0  0
    6.2484    4.2507    0.0000 C   0  0
    5.2447    3.1360    0.0000 S   0  0
    7.7409    4.0939    0.0000 C   0  0
    8.7075    5.2344    0.0000 C   0  0
   10.1833    4.9658    0.0000 C   0  0
   10.6885    3.5535    0.0000 C   0  0
    9.7181    2.4097    0.0000 C   0  0
    8.2423    2.6783    0.0000 C   0  0
    6.1088    6.9208    0.0000 C   0  0
    5.3227    8.1925    0.0000 C   0  0
    6.0342    9.5130    0.0000 C   0  0
    7.5336    9.5571    0.0000 C   0  0
    8.3214    8.2807    0.0000 C   0  0
    7.6100    6.9602    0.0000 C   0  0
    8.2450   10.8777    0.0000 O   0  0
    5.2463   10.7894    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 25 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16418

> <plate>
PLATE 005

> <well>
D6

> <supplier_cmpd_name>
COH29

> <ctcr_id>
11606

> <supplier_cmpd_id>
T3157

> <smiles>
c1c(ccc(c1O)O)C(=O)Nc1nc(c(s1)c1ccccc1)c1cc(c(cc1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{COH29,1190932-38-7,1190932387,COH-29,"Rnr inhibitor COH29",UNII-07802BU06S,UNII07802BU06S,07802BU06S,"N-(4-(3,4-dihydroxyphenyl)-5-phenylthiazol-2-yl)-3,4-dihydroxybenzamide","N(4(3,4dihydroxyphenyl)
5phenylthiazol2yl)3,4dihydroxybenzamide",CHEMBL4297421,SCHEMBL10036527,"COH 29; COH-29","COH 29; COH29",BCP29969,EX-A2608,EXA2608,CS-6153,CS6153,SB17258,AK685518,BS-14458,BS14458,H,T3157}

> <pdid>
PD065398

> <targets>
{RNR( KB cell),DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{44253415}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16419

> <plate>
PLATE 005

> <well>
D7

> <supplier_cmpd_name>
INO-1001

> <ctcr_id>
1923

> <supplier_cmpd_id>
T6329

> <smiles>
NC(=O)c1cccc(N)c1

> <pd_targets>
{PARP1,CYP2D6,ALDH1A1,CYP2C9,PARP2,LMNA,KDM4E,HSD17B10,HPGD,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transferase,"Cytochrome P450",Oxidoreductase,Eraser,Protease,"Cytochrome P450 family 2","Lysine demethylase","Cysteine protease","Cytochrome P450
 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 2C9","Cyst
eine protease C1A family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases","Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","Prostaglandin syn
thases","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Cell Cycle","Infectious disease","Biological oxidations","Base Excision Repair",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of lipids","Influenza 
Infection","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","M Phase","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs
)","Influenza Viral RNA Transcription and Replication","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway"
,"Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","vRNA Synthesis",Xenobiotics,"POLB-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Biosynthesis of D-series resolvin
s","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{3-aminobenzamide,3aminobenzamide,3544-24-9,3544249,m-Aminobenzamide,mAminobenzamide,"Benzamide, 3-amino-","Benzamide, 3amino",3-Amino-benzamide,3Aminobenzamide,"Benzamide, m-amino-","Benzamide, mamin
o",meta-aminobenzamide,metaaminobenzamide,3-ABA,3ABA,"3-amino benzamide","3amino benzamide",aniline-3-carboxamide,aniline3carboxamide,MFCD00007989,3-AB,3AB,"3-aminobenzoic acid amide","3aminobenzoic a
cid amide",UNII-8J365YF1YH,UNII8J365YF1YH,3-,3,T6329,1503694,INO-1001,3-AMINOBENZAMIDE}

> <pdid>
PD000889

> <targets>
{PARP}

> <classes>
{killer cell blocker,antiproliferative,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{1645}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.4469   -5.2297    0.0000 C   0  0
    0.3298   -6.2307    0.0000 O   0  0
    2.9152   -5.5365    0.0000 N   0  0
    3.6607   -4.2349    0.0000 C   0  0
    2.6532   -3.1236    0.0000 S   0  0
    5.1519   -4.0729    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 12 14  1  0
  3 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16420

> <plate>
PLATE 005

> <well>
D8

> <supplier_cmpd_name>
Mirin

> <ctcr_id>
11607

> <supplier_cmpd_id>
T3134

> <smiles>
c1cc(ccc1/C=C\1/C(=O)N=C(S1)N)O

> <pd_targets>
{MRE11}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{MRE11A}

> <broad_moa>
{"MRE11A exonuclease inhibitor"}

> <synonyms>
{1198097-97-0,1198097970,"Z-5-(4-Hydroxybenzylidene)-2-imino-1,3-thiazolidin-4-one","Z5(4Hydroxybenzylidene)2imino1,3thiazolidin4one",CHEMBL570841,"Mrn-atm pathway inhibitor,mirin","Mrnatm pathway inh
ibitor,mirin","(5Z)-2-AMINO-5-((4-HYDROXYPHENYL)METHYLIDENE)-1,3-THIAZOL-4-ONE","(5Z)2AMINO5((4HYDROXYPHENYL)METHYLIDENE)1,3THIAZOL4ONE",SCHEMBL21296287,CCG-208657,CCG208657,CS-5497,CS5497,AC-32950,AC
32950,AS-55824,AS55824,HY-19959,HY19959,T3134,Mirin}

> <pdid>
PD021471

> <targets>
{MRN}

> <classes>
{"DNA Damage/DNA Repair","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{137319711}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    6.7450  -12.4480    0.0000 C   0  0
    8.0378  -11.6872    0.0000 C   0  0
    6.7824  -11.0286    0.0000 C   0  0
    5.9087   -9.8084    0.0000 C   0  0
    6.3821   -8.3851    0.0000 C   0  0
    5.1746   -7.5169    0.0000 C   0  0
    3.9552   -8.3683    0.0000 N   0  0
    4.4088   -9.7980    0.0000 N   0  0
    5.1820   -6.0161    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16421

> <plate>
PLATE 005

> <well>
D9

> <supplier_cmpd_name>
APY29

> <ctcr_id>
11608

> <supplier_cmpd_id>
T3654

> <smiles>
C1CC1c1cc(n[nH]1)Nc1nc(ncc1)Nc1cc2c(cc1)nc[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APY29,1216665-49-4,1216665494,"APY 29",APY-29,"APY 29;APY-29","APY 29;APY29",CHEMBL1231018,SCHEMBL12045464,SCHEMBL20438003,SCHEMBL21067744,EX-A305,EXA305,BCP09071,MFCD28023582,s6623,ZINC40163635,AKOS
024458384,DB07382,NCGC00379217-02,NCGC0037921702,NCGC00379217-03,NCGC0037921703,AK547105,BS-14553,BS14553,DA-47145,DA47145,HY-175,HY175,T3654}

> <pdid>
PD005839

> <targets>
{IRE1¦Á,IRE1}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{42627755}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8532    1.3039    0.0000 C   0  0
   -7.3533    1.3092    0.0000 C   0  0
   -8.0988    2.6109    0.0000 N   0  0
   -7.3442    3.9073    0.0000 C   0  0
   -5.8443    3.9021    0.0000 C   0  0
   -5.0988    2.6004    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17  4  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16422

> <plate>
PLATE 005

> <well>
D10

> <supplier_cmpd_name>
PRT 4165

> <ctcr_id>
11609

> <supplier_cmpd_id>
T3110

> <smiles>
c1ccc2c(c1)C(=O)C(=Cc1cnccc1)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PRC1}

> <broad_moa>
{"polycomb repressive complex inhibitor"}

> <synonyms>
{PRT4165,31083-55-3,31083553,"PRT 4165",PRT-4165,"1,3-Indandione, 2-(3-pyridylmethylene)-","1,3Indandione, 2(3pyridylmethylene)",UNII-J625FJL5DX,UNIIJ625FJL5DX,"2-(3-Pyridinylmethylene)-1H-Indene-1,3(
2H)-dione","2(3Pyridinylmethylene)1HIndene1,3(2H)dione","2-(pyridin-3-ylmethylidene)indene-1,3-dione","2(pyridin3ylmethylidene)indene1,3dione",NSC600157,"NSC 600157",J625FJL5DX,C15H9NO2,1H-Ind,1HInd,T
3110}

> <pdid>
PD016501

> <targets>
{BMI-1,Ring1A}

> <classes>
{Others}

> <pubchem_cids>
{207893}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -0.0155   -7.4981    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    5.1954   -3.0153    0.0000 N   0  3
    6.4908   -3.7717    0.0000 O   0  0
    5.2033   -1.5153    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
M  CHG  2   9   1  11  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16423

> <plate>
PLATE 005

> <well>
D11

> <supplier_cmpd_name>
KRIBB11

> <ctcr_id>
11610

> <supplier_cmpd_id>
T3652

> <smiles>
CNc1nc(c(cc1)[N+](=O)[O-])Nc1cc2c(cc1)[nH]nc2

> <pd_targets>
{HSF1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to heat stress","HSF1-dependent transactivation","Attenuation phase"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KRIBB11,342639-96-7,342639967,"N2-(1H-indazol-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine","N2(1Hindazol5yl)N6methyl3nitropyridine2,6diamine",CHEMBL3609826,"N2-(1H-indazole-5-yl)-N6-methyl-3-nitropyr
idine-2,6-diamine","N2(1Hindazole5yl)N6methyl3nitropyridine2,6diamine","2-N-(1H-indazol-5-yl)-6-N-methyl-3-nitropyridine-2,6-diamine","2N(1Hindazol5yl)6Nmethyl3nitropyridine2,6diamine","KRIBB-11;KRIBB
 11","KRIBB11;KRIBB 11",SCHEMBL,T3652}

> <pdid>
PD069658

> <targets>
{HSF1}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{69894253}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    5.1828   -6.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
   -0.0133   -5.9950    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
 18  6  1  0
  4 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16424

> <plate>
PLATE 005

> <well>
E2

> <supplier_cmpd_name>
Madrasin

> <ctcr_id>
11611

> <supplier_cmpd_id>
T3628

> <smiles>
O=c1[nH]c(Nc2nc(C)c3ccc(OC)cc3n2)nc(C)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Madrasin,374913-63-0,374913630,SMR000135614,MLS000530636,CHEMBL1523019,Oprea1_005944,Oprea1005944,Oprea1-005944,"Oprea1 005944",Oprea1_681074,Oprea1681074,Oprea1-681074,"Oprea1 681074",cid_816255,cid
816255,cid-816255,"cid 816255","Madrasin, >=98 (HPLC)",SCHEMBL19385517,BDBM67840,CHEBI:114316,HMS2406F03,BCP17484,EX-A2400,EXA2400,ZINC8838164,BDBM50235041,CCG-18454,CCG18454,STK061808,STK565742,T3628
}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"Cell Cycle/DNA Damage"}

> <pubchem_cids>
{135444382}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 N   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 N   0  0
   -3.8964   -0.7545    0.0000 O   0  0
    6.2990    1.1171    0.0000 Cl  0  0
    3.7990    1.1171    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
  8 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16425

> <plate>
PLATE 005

> <well>
E3

> <supplier_cmpd_name>
BGP-15

> <ctcr_id>
11612

> <supplier_cmpd_id>
T3649

> <smiles>
C1CCN(CC1)CC(CON=C(c1cnccc1)N)O.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GP1,BGP-15,BGP15,"BGP-15 HCl","BGP15 HCl","66611-37-8 (HCl)","66611378 (HCl)","BGP 15",ANW-73474,ANW73474,AK-59717,AK59717,T3649}

> <pdid>
PD045018

> <targets>
{PARP}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{70701185}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.4039    2.6949    0.0000 C   0  0
    3.8955    2.8526    0.0000 C   0  0
    4.5043    4.2235    0.0000 O   0  0
    4.7781    1.6387    0.0000 N   0  0
    4.1701    0.2694    0.0000 C   0  0
    4.9186   -1.0304    0.0000 N   0  0
    3.9137   -2.1441    0.0000 N   0  0
    2.5991   -1.5008    0.0000 C   0  0
    2.7025   -0.0408    0.0000 S   0  0
    2.5959   -3.0008    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.1938   -3.6157    0.0000 C   0  0
    5.6098   -4.1107    0.0000 O   0  0
    3.0574   -4.5948    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16426

> <plate>
PLATE 005

> <well>
E4

> <supplier_cmpd_name>
K858

> <ctcr_id>
11613

> <supplier_cmpd_id>
T3120

> <smiles>
CC(=O)NC1=NN(C(S1)(C)c1ccccc1)C(=O)C

> <pd_targets>
{TDP1,KIF11,POLB,LMNA,RECQL,BCHE,BLM,APEX1,L3MBTL1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein","Epigenetic regulator",Hydrolase,Reader,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Kinesins,"Acetylcholine turnover"}

> <pathway_reactome>
{"DNA Repair","Vesicle-mediated transport","Cell Cycle",Metabolism,"Gene expression (Transcription)","DNA Double-Strand Break Repair","Membrane Trafficking","Base Excision Repair",Mitotic,"Metabolism 
of lipids","RNA Polymerase II Transcription","Nonhomologous End-Joining (NHEJ)","Intra-Golgi and retrograde Golgi-to-ER traffic","Resolution of Abasic Sites (AP sites)","M Phase","Phospholipid metabol
ism","Homology Directed Repair","Generic Transcription Pathway","Golgi-to-ER retrograde transport","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and
 Anaphase","Glycerophospholipid biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","COPI-dependent Golgi-to-ER retrograde 
traffic","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Synthesis of PC","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassem
bly","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Activity through Methylation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and s
trand exchange"}

> <broad_targets>
{KIF11}

> <broad_moa>
{"kinesin-like spindle protein inhibitor"}

> <synonyms>
{Q27166285,Z56758544,72926-24-0,72926240,"K 858",k-858,k858,K858,"K858 (Racemic)","N-(4-acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide","N(4acetyl5methyl5phenyl4,5dihydro1,3,4thi
adiazol2yl)acetamide",CHEMBL1413473,"N-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)acetamide","N(4acetyl5methyl5phenyl1,3,4thiadiazol2yl)acetamide",N-(4-Acetyl-4,N(4Acetyl4,5-dihydro-5-me,5dihyd
ro5me,T3120}

> <pdid>
PD021659

> <targets>
{"Eg5 ATPase"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{2930014}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 S   0  0
    0.0000    3.0000    0.0000 N   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -3.9002   -0.7505    0.0000 C   0  0
   -5.2005   -1.4984    0.0000 C   0  0
   -6.4983   -0.7463    0.0000 C   0  0
   -6.4959    0.7537    0.0000 C   0  0
   -5.1957    1.5016    0.0000 C   0  0
   -5.2028   -2.9984    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
  2 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16427

> <plate>
PLATE 005

> <well>
E5

> <supplier_cmpd_name>
Dimethylenastron

> <ctcr_id>
11614

> <supplier_cmpd_id>
T3118

> <smiles>
CC1(CC2=C(C(NC(=S)N2)c2cc(ccc2)O)C(=O)C1)C

> <pd_targets>
{KIF11}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets",Kinesins}

> <pathway_reactome>
{"Vesicle-mediated transport","Membrane Trafficking","Intra-Golgi and retrograde Golgi-to-ER traffic","Golgi-to-ER retrograde transport","COPI-dependent Golgi-to-ER retrograde traffic"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DIMETHYLENASTRON,863774-58-7,863774587,"Eg5 Inhibitor III, Dimethylenastron","Eg5 inhibitor III",SCHEMBL5178439,AOB2736,DTXSID40469410,SYN5065,"Eg5 Inhibitor IIIDimethylenastron",BCP17179,AKOS0251420
68,CS-5480,CS5480,NCGC00387255-02,NCGC0038725502,NCGC00387255-04,NCGC0038725504,AK5480,T3118,Dimethylenastron}

> <pdid>
PD016467

> <targets>
{Eg5}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{11609157}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 30  0  0  1  0            999 V2000
   10.0987    6.3131    0.0000 Na  0  3
    7.5987    6.3131    0.0000 Na  0  3
    5.0987    6.3131    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0235    7.8697    0.0000 O   0  0
   -1.9051    9.0843    0.0000 P   0  0
   -3.3969    8.9278    0.0000 O   0  5
   -2.5156    7.7142    0.0000 O   0  0
   -1.2948   10.4555    0.0000 O   0  0
   -2.1764   11.6701    0.0000 P   0  0
   -3.6682   11.5135    0.0000 O   0  5
   -2.7869   10.3000    0.0000 O   0  0
   -1.5662   13.0413    0.0000 O   0  0
   -2.4477   14.2559    0.0000 P   0  0
   -3.9395   14.0993    0.0000 O   0  0
   -3.3294   15.4694    0.0000 O   0  5
   -1.8378   15.6263    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 12 27  1  0
 27  8  1  0
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  5  1  0
 31 32  2  0
M  CHG  6   1   1   2   1   3   1  16  -1  20  -1  25  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16428

> <plate>
PLATE 005

> <well>
E6

> <supplier_cmpd_name>
Deoxythymidine triphosphate

> <ctcr_id>
11615

> <supplier_cmpd_id>
T1663

> <smiles>
[Na+].[Na+].[Na+].Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{18423-43-3,18423433,"Thymidine 5'-triphosphate sodium salt","Thymidine 5'triphosphate sodium salt","Thymidine-5'-triphosphate trisodium salt","Thymidine5'triphosphate trisodium salt",3624-46-2,362446
2,27821-54-1,27821541,"2'-Deoxy-thymidine-5'-triphosphate tetrasodium salt","2'Deoxythymidine5'triphosphate tetrasodium salt","dTTP - lyophilized","dTTP  lyophilized","2'-DEOXYTHYMIDINE 5'-TRIPHOSPHOR
IC","2'DEOXYTHYMIDINE 5'TRIPHOSPHORIC",T1663,"Deoxythymidine triphosphate"}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{5311491}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    4.5251   -7.2514    0.0000 P   0  0  1  0  0  0
    5.4122   -6.0418    0.0000 O   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    2.8177    0.1010    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    5.3823   -0.4323    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.6392   -8.4629    0.0000 O   0  0
    2.1469   -8.3023    0.0000 C   0  0
    1.2597   -9.5119    0.0000 C   0  0
   -0.2313   -9.3484    0.0000 C   0  0
   -0.8353   -7.9754    0.0000 C   0  0
    0.0518   -6.7658    0.0000 C   0  0
    1.5429   -6.9293    0.0000 C   0  0
    6.0168   -7.4163    0.0000 N   0  0
    6.6207   -8.7902    0.0000 C   0  0  2  0  0  0
    8.1125   -8.9551    0.0000 C   0  0
    9.0003   -7.7461    0.0000 O   0  0
    8.7164  -10.3291    0.0000 O   0  0
   10.2082  -10.4940    0.0000 C   0  0
   10.8118  -11.8672    0.0000 C   0  0
   11.0960   -9.2849    0.0000 C   0  0
    5.7329   -9.9993    0.0000 C   0  0
  1  2  2  0
  1  3  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  5  1  0
 10 11  1  6
  8 12  1  0
  7 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 29 36  1  6
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16429

> <plate>
PLATE 005

> <well>
E7

> <supplier_cmpd_name>
Sofosbuvir

> <ctcr_id>
11242

> <supplier_cmpd_id>
T6676

> <smiles>
[P@@](=O)(OC[C@H]1O[C@H]([C@](F)([C@@H]1O)C)n1ccc(=O)[nH]c1=O)(Oc1ccccc1)N[C@H](C(=O)OC(C)C)C

> <pd_targets>
{NS5B,CYP3A4,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 3A4","Cytoch
rome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Biological oxidations","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization o
f compounds","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SP
Ms","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{antiviral}

> <synonyms>
{SOFOSBUVIR,PSI-7977,PSI7977,SOVALDI,1190307-88-0,1190307880,GS-7977,GS7977,"PSI 7977",UNII-WJ6CA3ZU8B,UNIIWJ6CA3ZU8B,WJ6CA3ZU8B,CHEBI:85083,"Sofosbuvir (USAN:INN)",C22H29FN3O9P,Hepcinat,Hepcvir,Resof
,SoviHep,"HSDB 8226","Sovaldi (TN)","Sofosbuvir (PSI-7977, GS-7977)","Sofosbuvir (PSI7977, GS7977)",S,T6676,Sofosbuvir}

> <pdid>
PD010569

> <targets>
{HCV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{45375808}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
   -1.2149    3.8587    0.0000 O   0  0
   -0.7536    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3336    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
    1.2121    3.8625    0.0000 C   0  0  1  0  0  0
    2.6367    3.3928    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  5  1  0
 12 13  1  1
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16430

> <plate>
PLATE 005

> <well>
E8

> <supplier_cmpd_name>
Clevudine

> <ctcr_id>
7537

> <supplier_cmpd_id>
T6446

> <smiles>
CC1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)C(=O)NC1=O

> <pd_targets>
{P,TK1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{D03537,2'-Fluoro-5-methyl-.beta.-L-arabinofuranosyluracil,2'Fluoro5methyl.beta.Larabinofuranosyluracil,Q1100864,Clevudine,163252-36-6,163252366,L-FMAU,LFMAU,Levovir,UNII-IN51MVP5F1,UNIIIN51MVP5F1,"Cl
evudine (Levovir)",IN51MVP5F1,1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)thymine,1(2Deoxy2fluorobetaLarabinofuranosyl)thymine,2'-Fluoro-5-methyl-beta-L-arabinofuranosylur,2'Fluoro5methylbetaLarabinof
uranosylur,S3001}

> <pdid>
PD012672

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{73115}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
   -9.8785   -1.2799    0.0000 C   0  0
  -10.6159    0.0263    0.0000 C   0  0
   -9.8539    1.3170    0.0000 C   0  0
   -8.7906    1.7767    0.0000 C   0  0
   -7.6213    2.8080    0.0000 C   0  0  1  0  0  0
   -9.3949    5.3852    0.0000 C   0  0
   -9.0562    3.7760    0.0000 N   0  0
   -9.9666    2.2821    0.0000 C   0  0
   -7.2598    3.9925    0.0000 C   0  0
   -6.3969    4.7752    0.0000 C   0  0
   -5.0847    4.7896    0.0000 C   0  0
   -4.4469    5.9968    0.0000 N   0  0
   -5.4807    6.7939    0.0000 C   0  0
   -5.3783    7.9659    0.0000 C   0  0
   -6.4350    8.5643    0.0000 C   0  0
   -7.7902    7.7717    0.0000 C   0  0
   -7.7896    6.6020    0.0000 C   0  0
   -6.6978    6.0821    0.0000 C   0  0
   -4.6571    3.9977    0.0000 C   0  0  1  0  0  0
   -5.4925    3.1494    0.0000 C   0  0
   -3.4221    4.8504    0.0000 C   0  0
   -2.0670    4.2072    0.0000 O   0  0
   -3.5421    6.3465    0.0000 O   0  0
   -2.3077    7.1987    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -6.3927    1.5708    0.0000 O   0  0
   -7.2597    0.3467    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
   -2.4335   -2.6692    0.0000 C   0  0
   -0.5665   -0.7830    0.0000 C   0  0  1  0  0  0
    0.6997   -1.5161    0.0000 C   0  0  2  0  0  0
   -0.6257   -2.2184    0.0000 O   0  0
    2.0326   -0.7830    0.0000 C   0  0  2  0  0  0
    3.3301   -1.5369    0.0000 O   0  0
    3.3273   -3.0377    0.0000 C   0  0
    2.4602   -3.5358    0.0000 C   0  0
    4.6244   -3.7910    0.0000 O   0  0
    2.0326    0.6831    0.0000 C   0  0  2  0  0  0
    3.3312   -0.0685    0.0000 C   0  0
    4.1981    0.4300    0.0000 C   0  0
    3.2821    1.3995    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  2  0  0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
    1.9918   -2.2373    0.0000 C   0  0
    1.9807   -3.2373    0.0000 O   0  0
    3.3001   -1.5018    0.0000 O   0  0
    4.5909   -2.2657    0.0000 C   0  0
   11.0251    4.2614    0.0000 O   0  0
   11.0251    2.7614    0.0000 C   0  0
    9.7251    2.0114    0.0000 C   0  0
    9.7251    0.5114    0.0000 O   0  0
    8.4251    2.7614    0.0000 C   0  0
    8.4251    4.2614    0.0000 O   0  0
    7.1258    2.0119    0.0000 O   0  0
   12.3251    2.0114    0.0000 C   0  0
   12.3251    0.5114    0.0000 O   0  0
   13.6244    2.7610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 35 33  1  6
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  6
 44 45  1  0
 43 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 51  1  1
 52 27  1  0
 52 35  1  0
 52 53  1  0
 53 43  1  0
 53 49  1  1
 36 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  2  0
 59 65  1  0
 65 66  1  0
 65 67  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16431

> <plate>
PLATE 005

> <well>
E9

> <supplier_cmpd_name>
Vinorelbine Tartrate

> <ctcr_id>
1173

> <supplier_cmpd_id>
T6213

> <smiles>
CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VINORELBINE BITATRATE",MLS001401463,HMS2051D08,CCG-101008,CCG101008,NC00258,SMR000469210,AB01274128-01,AB0127412801,T6213,SAM001246780,"Vinorelbine Tartrate",CPD000469210}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23581803}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 S   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -3.9443    5.6380    0.0000 C   0  0
    0.3251    8.7508    0.0000 C   0  0
    1.8194    8.7060    0.0000 C   0  0
    2.6073    9.9824    0.0000 C   0  0
    1.8958   11.3029    0.0000 C   0  0
    0.3964   11.3470    0.0000 C   0  0
   -0.3914   10.0705    0.0000 C   0  0
    2.6841   12.5801    0.0000 C   0  0
    4.1834   12.5369    0.0000 F   0  0
    1.9721   13.9003    0.0000 F   0  0
    3.4713   13.8569    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  4 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16432

> <plate>
PLATE 005

> <well>
E10

> <supplier_cmpd_name>
Endurobol

> <ctcr_id>
6439

> <supplier_cmpd_id>
T6151

> <smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O

> <pd_targets>
{PPARG,PPARD,PPARA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormon
e receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Generic Transcription Pathway",
"Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Transcriptional Regulation by MECP2","Pyruvate metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","MECP2 
regulates transcription factors","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARA,PPARD}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{317318-70-0,317318700,GW501516,"GW 501516",Endurobol,GW-501516,GSK-516,GSK516,GW1516,UNII-7I2HA1NU22,UNII7I2HA1NU22,"GW 1516",GW-1516,GW-516,GW516,CHEMBL38943,7I2HA1NU22,CHEBI:73726,"GW501,516","GW 5
01,516","GW-501,516",Cardarine,"GSK 516",PubChem18349,"GW501516 (Cardarine)","GW501516 (",T6151,S1473}

> <pdid>
PD008609

> <targets>
{PPAR,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{9803963}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16433

> <plate>
PLATE 005

> <well>
E11

> <supplier_cmpd_name>
Beta-Lapachone

> <ctcr_id>
1326

> <supplier_cmpd_id>
T6407

> <smiles>
CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O

> <pd_targets>
{GROES,GROL,MAPT,THPO,NPSR1,CYP2C9,TDP2,RECQL,KDM4E,CYP2C19,RORC,MAPK1,BLM,NFKB1,FTL,GLA,CYP2D6,IDO1,TST,TGM2,PMP22,ALOX15,CHRM1,MALT1,HIF1A,FFP,GMNN,LMNA,KMT2A,MEN1,HSPD1,HSPE1,ALDH1A1,CYP3A4,THRB,AL
D,TP53,CYP1A2,CASP1,REP,MTOR,CES2,NQO1,CES1,POR,NFKB2,RELA}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein","Membrane receptor",Enzyme,"Epigenetic regulator","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P45
0",Phosphodiesterase,Eraser,"Nuclear receptor",Kinase,Hydrolase,Oxidoreductase,Transferase,Aminoacyltransferase,Reader,Protease,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Lysine de
methylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Protein-glutamine glutamyl-transferase","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 3","Cytochrome
 P450 family 1","Cysteine protease","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase
 group","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 1A","Cysteine protease CD clan","Atypical pr
otein kinase group","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 2D6"
,"Acetylcholine receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 1A1","Cysteine protease C14 family","Atypical protein kinase PIKK family","CMGC
 protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","2.
3.2.- Aminoacyltransferases","Eicosanoid turnover","Immunoglobulin like domain containing proteins","Peptidases and proteinases","Anti-infective targets",Hydrolases,"Neuropeptide S receptor","CYP2 fam
ily: drug metabolising subset","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.2.13 Transglutaminases",Lipoxygenases,"Acetylch
oline receptors (muscarinic)","CYP3 family","1A. Thyroid hormone receptors","CYP1 family","CD: Cysteine (C) Peptidases","Viral protein targets",Atypical,"Mitogen-activated protein kinases (MAP kinases
)","C14: Caspase","Coronavirus (CoV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Hemostasis,Disease,Metabolism,"DNA Repair","Gene expression (Transcription)","Immune System","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular res
ponses to external stimuli","Cell Cycle","Metabolism of proteins","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Infectious disease","Biological oxidations"
,"DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Innate Immune System","Cytokine Signaling in Immune system","Membrane Trafficking","Metabolism of lipids","Metabolism of amino acid
s and derivatives","Nervous system development","Signaling by GPCR","Adaptive Immune System","Cellular responses to stress",Mitotic,"Post-translational protein modification","Cell Cycle Checkpoints","
Neurotransmitter receptors and postsynaptic signal transmission","Platelet Aggregation (Plug Formation)","Leishmania infection","Phase I - Functionalization of compounds","Nonhomologous End-Joining (N
HEJ)","Generic Transcription Pathway","Toll-like Receptor Cascades","Homology Directed Repair","Signaling by Interleukins","trans-Golgi Network Vesicle Budding","Sphingolipid metabolism","Tryptophan c
atabolism","Sulfur amino acid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Signaling 
by the B Cell Receptor (BCR)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","M Phase",SUMOylation,"G1/S DNA Damage Checkpoints","SARS-CoV Infections","Metabolism of polyamines"
,"Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Toll Like Recept
or 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","Golgi Associated Vesicle Biogenesis","Glycosphingolipid metabolism"
,"Degradation of cysteine and homocysteine","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Downstream signaling events of B Cell Receptor (BCR)","Oxygen-dependent proline h
ydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","p
53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Regulation of ornithine decarboxylase (ODC)","Post NMDA receptor activation events","Anti-inflamma
tory response favouring Leishmania parasite infection",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombinati
on (HRR)","Interleukin-1 signaling","Sulfide oxidation to sulfate","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Activation of NF-kappaB in B cells","Activation of the pre-replicativ
e complex","Mitotic Anaphase","Biosynthesis of maresins","SUMOylation of intracellular receptors","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Genes","SARS-CoV-2 
Genome Replication and Transcription","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","MAP kinase a
ctivation","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Nuc
lear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","TP53 Regulates Transcription of Caspase Ac
tivators and Caspases","Replication of the SARS-CoV-2 genome","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DN
A pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactiv
ated"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{betaLapachone,4707-32-8,4707328,lapachone,"2,2-Dimethyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione","2,2Dimethyl3,4dihydro2Hbenzo(h)chromene5,6dione","Lapachone, beta-","Lapachone, beta","ARQ 501",ARQ
-501,ARQ501,.beta.-Lapachone,.beta.Lapachone,"3,4-Dihydro-2,2-dimethyl-2H-naphtho(1,2-B)pyran-5,6-dione","3,4Dihydro2,2dimethyl2Hnaphtho(1,2B)pyran5,6dione",UNII-6N4FA2QQ6A,UNII6N4FA2QQ6A,NSC-26326,NS
C26326,3,4-Dihydr,4Dihydr,T6407,"NSC 26326",Beta-Lapachone,"LAPACHONE, BETA"}

> <pdid>
PD001057

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3885}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -6.2774   -2.6524    0.0000 Cl  0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  8  1  0
 17 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16434

> <plate>
PLATE 005

> <well>
F2

> <supplier_cmpd_name>
Selisistat

> <ctcr_id>
5955

> <supplier_cmpd_id>
T6111

> <smiles>
NC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23

> <pd_targets>
{SIRT1,SIRT2,SIRT3,HST2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III",Enzyme}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","Regulation of FOXO transcriptional activity by acetylation","Cell Cy
cle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{49843-98-3,49843983,Selisistat,"6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide","6chloro2,3,4,9tetrahydro1Hcarbazole1carboxamide",EX-527,EX527,"EX 527",SEN0014196,"SIRT1 Inhibitor III","EX 52
7 (Selisistat)","EX-527 (S-enantiomer)","EX527 (Senantiomer)",CHEMBL420311,CHEBI:90369,"Selisistat S-enantiomer","Selisistat Senantiomer",1H-Carbazole-1-ca,1HCarbazole1ca,T6111,S1541,"EX 527 (Selisist
at)"}

> <pdid>
PD003330

> <targets>
{Sirtuin}

> <classes>
{Epigenetics,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5113032}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    8.4409    8.0597    0.0000 C   0  0
    7.3462    7.0342    0.0000 N   0  0
    7.6873    5.5735    0.0000 C   0  0
    5.9097    7.4689    0.0000 C   0  0
    4.8143    6.4429    0.0000 C   0  0
    3.3778    6.8776    0.0000 C   0  0
    2.2825    5.8516    0.0000 C   0  0
    2.6236    4.3909    0.0000 O   0  0
    0.8460    6.2863    0.0000 N   0  0
   -0.2494    5.2602    0.0000 C   0  0
   -1.6857    5.6926    0.0000 C   0  0
   -2.7783    4.6650    0.0000 C   0  0
   -2.4347    3.2048    0.0000 C   0  0
   -0.9983    2.7725    0.0000 C   0  0
    0.0943    3.8002    0.0000 C   0  0
   -3.5259    2.1743    0.0000 C   0  0
   -4.9629    2.6043    0.0000 O   0  0
   -3.1799    0.7139    0.0000 N   0  0
   -4.2711   -0.3166    0.0000 C   0  0
   -5.7092    0.1100    0.0000 C   0  0
   -6.7976   -0.9222    0.0000 C   0  0
   -6.4479   -2.3809    0.0000 C   0  0
   -5.0098   -2.8075    0.0000 C   0  0
   -3.9214   -1.7752    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.1012   -5.9552    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 32  1  0
 40 35  1  0
 29 41  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16435

> <plate>
PLATE 005

> <well>
F3

> <supplier_cmpd_name>
THZ1

> <ctcr_id>
11616

> <supplier_cmpd_id>
T3664

> <smiles>
CN(C)C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1ncc(c(n1)c1c[nH]c2ccccc12)Cl

> <pd_targets>
{CCNK,CDK12,CDK13,CDK7,CCNT1,CDK9,CCNH,MNAT1,IGF1R,INSR,MAP3K11,MAPK8,TBK1,TYK2,CDK5,CDK1,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","Tyrosine protein kinase 
InsR family","TKL protein kinase MLK family","CMGC protein kinase MAPK family","Other protein kinase IKK family","Tyrosine protein kinase JakA family","CMGC protein kinase CDK7 subfamily","CMGC protei
n kinase CDK9 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Cyclin-dependent kinase (CDK) family","TK: Tyrosine kinase","TKL: Ty
rosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","CDK7 subfamily","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","JNK subfamily","I
KK family","Non-receptor tyrosine kinases (nRTKs)","Type II RTKs: Insulin receptor family","MLK subfamily","Janus kinase (JakA) family","CDK5 subfamily","CDK1 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Infectious disease","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Diseases of signal transduction by growth f
actor receptors and second messengers","Innate Immune System","Cytokine Signaling in Immune system","HIV Infection","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","PIP3 activates 
AKT signaling","Oncogenic MAPK signaling","Toll-like Receptor Cascades","Interferon Signaling","HIV Life Cycle","IGF1R signaling cascade","Negative regulation of the PI3K/AKT network","Signaling by RA
S mutants","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade","Interferon alpha/beta signaling","Late Phase of HIV Life Cycle","IRS-related events triggered by IGF1R",PI5P,"PP
2A and IER3 Regulate PI3K/AKT Signaling","Signaling downstream of RAS mutants","MyD88 cascade initiated on plasma membrane","MyD88-independent TLR4 cascade","Regulation of IFNA signaling","Transcripti
on of the HIV genome","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","HIV Transcription Elongation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 medi
ated by TBK1/IKK epsilon","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors","Formation of HIV-1 elongation complex containing HIV-1 Tat","Gene 
expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","Regulation of mitotic cell cycle","Transcriptional Regulation by TP53","APC/C-mediat
ed degradation of cell cycle proteins","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Phosphorylation
","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle c
heckpoint","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CDK7}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{THZ1,1604810-83-4,1604810834,THZ-1,HY-80013,HY80013,CHEMBL3603847,"1604810-83-4 (free base)","1604810834 (free base)","CDK7 inhibitor","THZ1 free base","THZ1 (free base or salt)",GTPL8052,SCHEMBL1497
9765,SCHEMBL18229934,AOB6457,EX-A802,EXA802,BCP10167,BDBM50110178,NSC825089,AKOS026674118,ZINC14998497,T3664}

> <pdid>
PD003262

> <targets>
{CDK,CDK7}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{73602827}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 11 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16436

> <plate>
PLATE 005

> <well>
F4

> <supplier_cmpd_name>
NU2058

> <ctcr_id>
11617

> <supplier_cmpd_id>
T3186

> <smiles>
C1CCC(CC1)COc1nc(nc2c1[nH]cn2)N

> <pd_targets>
{CDK5,CCNB1,CDK1,CCNA1,CCNA2,CDK2,CCNB2,CCNB3,AMPC,DYRK1A,MAPK3,MAP3K5,CLK1}

> <pathway_gtopdb>
{Enzyme,Kinase,Hydrolase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","S
TE protein kinase STE11 family","CMGC protein kinase CLK family","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase ER
K1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Cyclin-dependent kinase (CDK) family","Dual-specif
icity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinases (MAP kinases)","STE11 family","CLK family","CDK5 subfamily","CDK1 subfamily","Dyrk1 subfamily","ER
K subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Immune System","Cellular responses to external stimuli","RNA Polymerase II Transcription",Mitotic,"Innate Immune System","Cellular responses to stress"
,"Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Toll-like Receptor Cascades","Cellular Senescence","Transcriptional Regulation by TP53","G0 
and Early G1","APC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Oxidative Stress Induced Senescence","Regulation of TP53 Activity","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Expression and Degradation","A
PC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cy
cle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CCNA2,CDK2}

> <broad_moa>
{"cyclin D inhibitor"}

> <synonyms>
{nu2058,161058-83-9,161058839,"6-O-CYCLOHEXYLMETHYL GUANINE","6OCYCLOHEXYLMETHYL GUANINE",6-(cyclohexylmethoxy)-9H-purin-2-amine,6(cyclohexylmethoxy)9Hpurin2amine,2-amino-6-((cyclohexylmethyl)oxy)puri
ne,2amino6((cyclohexylmethyl)oxy)purine,NU-2058,NU2058,"NU 2058","9H-Purin-2-amine, 6-(cyclohexylmethoxy)-","9HPurin2amine, 6(cyclohexylmethoxy)",O6-Cyclohexylmethylguanine,O6Cyclohexylmethylguanine,C
HEMBL269881,MFCD05664734,2-ami,2ami,T3186}

> <pdid>
PD008359

> <targets>
{CDK1,CDK2,"Topo II"}

> <classes>
{"Cell Cycle/Checkpoint","DNA Damage/DNA Repair"}

> <pubchem_cids>
{4564}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.9096   -3.7486    0.0000 C   0  0
    5.2060   -2.9940    0.0000 C   0  0
    6.5074   -3.7399    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8960   -0.7508    0.0000 C   0  0
    2.5923   -0.0089    0.0000 N   0  0
    6.4959   -0.7356    0.0000 C   0  0
    6.4871    0.7644    0.0000 O   0  0
    7.8003   -1.4780    0.0000 N   0  0
    9.0958   -0.7204    0.0000 C   0  0
    9.0844    0.7796    0.0000 C   0  0
   10.3778    1.5394    0.0000 C   0  0
   10.3664    3.0394    0.0000 Br  0  0
   11.6824    0.7993    0.0000 C   0  0
   11.6938   -0.7006    0.0000 C   0  0
   10.4005   -1.4605    0.0000 C   0  0
   10.4119   -2.9604    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16437

> <plate>
PLATE 005

> <well>
F5

> <supplier_cmpd_name>
LFM-A13

> <ctcr_id>
7671

> <supplier_cmpd_id>
T6217

> <smiles>
C/C(O)=C(C#N)/C(=O)Nc1cc(Br)ccc1Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FMA1,"FM A1",lfm-a13,lfma13,"lfm a13",244240-24-2,244240242,"244240 24 2","(Z)-2-cyano-N-(2,5-dibromophenyl)-3-hydroxybut-2-enamide","(Z)2cyanoN(2,5dibromophenyl)3hydroxybut2enamide","(Z) 2 cyano N (
2,5 dibromophenyl) 3 hydroxybut 2 enamide",62004,1300,LFM-A13}

> <pdid>
PD002701

> <targets>
{BTK,Btk,JAK,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{54676905}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 C   0  0
    2.6029    2.9978    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -3.8995    5.2449    0.0000 C   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -1.3127    8.2570    0.0000 O   0  0
   -1.3201    9.7570    0.0000 C   0  0
   -6.5071    8.2390    0.0000 C   0  0
   -7.8049    7.4868    0.0000 O   0  0
   -6.5102    9.7398    0.0000 N   0  0
   -7.8110   10.4884    0.0000 C   0  0
   -7.8163   11.9884    0.0000 C   0  0
   -9.1179   12.7339    0.0000 C   0  0
  -10.4143   11.9795    0.0000 C   0  0
  -10.4092   10.4795    0.0000 C   0  0
   -9.1076    9.7340    0.0000 C   0  0
  -11.7166   12.7254    0.0000 N   0  0
  -11.7242   14.2254    0.0000 C   0  0
  -13.0270   14.9689    0.0000 C   0  0
  -14.3223   14.2124    0.0000 N   0  0
  -14.3147   12.7124    0.0000 C   0  0
  -13.0119   11.9689    0.0000 C   0  0
  -15.6273   14.9536    0.0000 C   0  0
  -16.9222   14.1948    0.0000 C   0  0
  -18.3434   14.2283    0.0000 C   0  0
  -17.5823   12.9357    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 36  1  0
 10 39  2  0
 39 40  1  0
 40 41  2  0
 41  8  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44  3  1  0
 44 45  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16438

> <plate>
PLATE 005

> <well>
F6

> <supplier_cmpd_name>
Volasertib

> <ctcr_id>
1622

> <supplier_cmpd_id>
T6019

> <smiles>
CCC1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O

> <pd_targets>
{PLK1,BRD4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Other protein kinase group","Other protein kinase PLK family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Chromatin modifying enzymes","Receptor kinases","Enzymatic bromodomain-containing proteins","Other protein kinases","Bromodomain kinase (BRDK) family","Polo-l
ike kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","Mitotic G2-G2/M phases","SARS-CoV Infections","G2/M Transition","Potential therapeutics for SARS","Centrosome maturation","Loss of proteins required
 for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{"BI 6727; Volasertib",Bi6727(volasertib),CHEMBL2134625,SCHEMBL14136759,SCHEMBL18636896,SCHEMBL18636919,SCHEMBL18637304,HMS3655J14,HMS3673G19,HMS3745K21,VA12006,NCGC00387812-03,NCGC0038781203,FT-07705
19,FT0770519,T6019,S2235,Volasertib,"BI6727 (Volasertib)","Volasertib (BI 6727)"}

> <pdid>
PD010810

> <targets>
{PLK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{71080313}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.7882   -3.0088    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2941   -3.7521    0.0000 C   0  0
   -0.0063   -4.4998    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  3  0
  4 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16439

> <plate>
PLATE 005

> <well>
F7

> <supplier_cmpd_name>
Degrasyn

> <ctcr_id>
850

> <supplier_cmpd_id>
T6300

> <smiles>
CCCC(NC(=O)C(=Cc1cccc(Br)n1)C#N)c2ccccc2

> <pd_targets>
{USP9X,UCHL1,USP5}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C19 family","Cysteine protease C12 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C12: Ubiquitin C-terminal hydrolase","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",Deubiquitination,"Transcriptiona
l activity of SMAD2/SMAD3:SMAD4 heterotrimer","UCH proteinases","Ub-specific processing proteases","Downregulation of SMAD2/3:SMAD4 transcriptional activity"}

> <broad_targets>
{JAK2,UCHL5,USP14,USP9X}

> <broad_moa>
{"deubiquitinase inhibitor"}

> <synonyms>
{CHEMBL2138527,HMS3655P14,BCP02590,T6300,S2243,Degrasyn,WP1130,"Degrasyn (WP1130)"}

> <pdid>
PD003660

> <targets>
{DUB,Bcr-Abl}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{72757535}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    0.1101  -10.6547    0.0000 O   0  0
   -0.4306   -9.2556    0.0000 C   0  0
   -1.9127   -9.0248    0.0000 O   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.2007   -2.2289    0.0000 Cl  0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -2.2261    3.4874    0.0000 C   0  0
   -0.8038    3.9639    0.0000 F   0  0
   -3.3495    4.4814    0.0000 C   0  0
   -4.7720    4.0055    0.0000 C   0  0
   -5.0711    2.5356    0.0000 C   0  0
   -3.9477    1.5416    0.0000 C   0  0
   -4.2488    0.0721    0.0000 F   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
 24  9  1  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34  4  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16440

> <plate>
PLATE 005

> <well>
F8

> <supplier_cmpd_name>
MLN8054

> <ctcr_id>
2454

> <supplier_cmpd_id>
T6315

> <smiles>
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1

> <pd_targets>
{AURKA,BTK,CLK3,SRC,EPHA4,PTK2,FGFR1,AURKB,FGFR3,FLT4,LYN,TIE1,NTRK3,AXL,EPHB3,ABL1,EGFR,FYN,EPHA3,EPHA5,ROS1,TYRO3,EPHA7,FLT1,MERTK,BLK,EPHB1,LCK,PDGFRA,EPHA1,PLK1,ABL2,FGFR2,PLK4,STK17A,IRAK3,EPHA6,
RPS6KA1,CSNK2A1,CHEK2,YES1,CLK2,AURKC,TEC,HCK,STK17B,BMX,STK10,TNK1,GRK5,CSK,MAPKAPK5,DDR1,EPHB4,FER,PLK3,TEK,EPHA2,FLT3,DAPK2,PTK2B,SIK1,KDR,GABRA1,FGR,MELK,MKNK2,PDPK1,CLK4,PAK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel","Protein Kinase","GABA-A receptor","Other protein kinase group","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group
","TKL protein kinase group","AGC protein kinase group","STE protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Tec family","CMGC protein kinase CLK family","Tyrosine pro
tein kinase Src family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Fak family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase 
Tie family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Sev family","T
yrosine protein kinase PDGFR family","Other protein kinase PLK family","CAMK protein kinase DAPK family","TKL protein kinase IRAK family","AGC protein kinase RSK family","Other protein kinase CK2 fami
ly","CAMK protein kinase RAD53 family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","AGC protein kinase GRK family","Tyrosine protein kinase Csk family","CAMK protein kinase 
MAPKAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Fer family","CAMK protein kinase CAMK1 family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase SrcA","AGC pro
tein kinase RSK subfamily","STE protein kinase SLK subfamily","AGC protein kinase GRK subfamily","CAMK protein kinase MAPKAPK subfamily","CAMK protein kinase QIK subfamily","CAMK protein kinase MELK s
ubfamily","CAMK protein kinase MNK subfamily","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-
dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","GABA<sub>A</sub> receptors","Other protein kinases","TK: Tyros
ine kinase","CLK family","Death-associated kinase (DAPK) family","TKL: Tyrosine kinase-like","RSK family","CAMK-like (CAMKL) family","STE20 family","G protein-coupled receptor kinases (GRKs)","MAPK-Ac
tivated Protein Kinase (MAPKAPK) family","PDK1 family","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Polo-like kinase (PLK) family","Interleu
kin-1 receptor-associated kinase (IRAK) family","RSK subfamily","Casein kinase 2 (CK2) family","CHK1 subfamily","SLK subfamily","GRK4 subfamily","MAPKAPK subfamily","QIK subfamily","MELK subfamily","M
KN subfamily","PAKA subfamily","Tec family","Src family","Type XIII RTKs: Ephrin receptor family","Fak family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascul
ar endothelial growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type VII RTKs: Neurotrophin receptor/Trk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) rec
eptor family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XVII RTKs: ROS receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Csk family
","Type XVI RTKs: DDR (collagen receptor) family","Fer family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Signal Transduction","Developmental Biology","Cell Cycle",Hemostasis,"Immune System",Metabolism,"Extracellular matrix organization","Programmed Cell Death",
"Circadian Clock","Neuronal System","RNA Polymerase II Transcription","Infectious disease","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by gro
wth factor receptors and second messengers",Mitotic,"Signaling by GPCR","Cell surface interactions at the vascular wall","Innate Immune System","Cytokine Signaling in Immune system","Metabolism of lip
ids","Non-integrin membrane-ECM interactions","MAPK family signaling cascades",Apoptosis,"Transmission across Chemical Synapses","Generic Transcription Pathway","Leishmania infection","Signaling by NT
RKs","Axon guidance","Signaling by FGFR in disease","M Phase","Signaling by VEGF","GPCR downstream signalling","HIV Infection","Signaling by PDGFR in disease","Mitotic G2-G2/M phases","Toll-like Recep
tor Cascades","Signaling by Interleukins","Phospholipid metabolism","Neutrophil degranulation","Oncogenic MAPK signaling","Signaling by SCF-KIT","MAPK1/MAPK3 signaling","Signaling by Insulin receptor"
,"Caspase activation via extrinsic apoptotic signalling pathway","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional Regulation by TP53","Parasite infection","Signaling 
by NTRK1 (TRKA)","EPH-Ephrin signaling","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","Signaling by FGFR3 in disease","VEGF ligand-receptor interactions","Leishmania parasite growth
 and survival","Signaling by NTRK3 (TRKC)","VEGFA-VEGFR2 Pathway","G alpha (q) signalling events","Host Interactions of HIV factors","Transcriptional regulation by RUNX1","Drug resistance of PDGFR mut
ants","G2/M Transition","Signaling by ROBO receptors","Signaling by FGFR2 in disease","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 5 (TLR5) Cascade",Interleukin-3,"Interleukin-5 and GM-CS
F signaling","PI Metabolism","Signaling by RAS mutants","RAF/MAP kinase cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence of ligand","Interleuk
in-2 family signaling","GABA receptor activation","Regulation of TP53 Activity","Leishmania phagocytosis","Signalling to ERKs","EPHA-mediated growth cone collapse","FGFR1 mutant receptor activation","
Mitotic Anaphase","Signaling by FGFR3 point mutants in cancer","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","Activated NT
RK3 signals through PI3K","EPHB-mediated forward signaling","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX1 regulates transcri
ption of genes involved in BCR signaling","Imatinib-resistant PDGFR mutants","Centrosome maturation","Role of ABL in ROBO-SLIT signaling","FGFR2 mutant receptor activation","Toll Like Receptor TLR6:TL
R2 Cascade","MyD88 cascade initiated on plasma membrane","Synthesis of PIPs at the plasma membrane","Signaling downstream of RAS mutants","IRS-mediated signalling","Interleukin-2 signaling","VEGFR2 me
diated cell proliferation","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","Signalling to RAS","Signaling by activated point mutants of FGFR1","Separation of Siste
r Chromatids","FGFR3 mutant receptor activation","FCGR3A-mediated IL10 synthesis","EGFR Transactivation by Gastrin","Nef and signal transduction","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","Activated point mutants of FGFR2","MyD88:MAL(TIRAP) cascade initiate
d on plasma membrane","MAP kinase activation","Regulation of TP53 Expression and Degradation","PI3K Cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","Nef Mediated CD4 Down-reg
ulation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","CREB phosphorylation"}

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{NCGC00346488-01,NCGC0034648801,NCGC00346488-06,NCGC0034648806,MLN8054,869363-13-3,869363133,MLN-8054,"MLN 8054",UNII-BX854EHD63,UNIIBX854EHD63,BX854EHD63,CHEMBL259084,ZZL,Kinome_1204,Kinome1204,Kinom
e-1204,"Kinome 1204",cc-475,cc475,MLS006011043,C25H15ClF2N4O2,SCHEMBL621589,GTPL5696,BDBM31093,CHEBI:91366,DTXSID10235987,cid_11712649,cid11712649,cid-11712649,"cid 11712649",HMS3265K23,T6315,S1100}

> <pdid>
PD011139

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{11712649}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 Br  0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8090    2.9872    0.0000 O   0  0
   -9.1125    3.7312    0.0000 C   0  0
   -9.1208    5.2320    0.0000 C   0  0  2  0  0  0
  -10.4224    5.9775    0.0000 C   0  0
  -10.4277    7.4775    0.0000 N   0  0
   -9.1313    8.2321    0.0000 C   0  0
   -7.8297    7.4866    0.0000 C   0  0
   -7.8244    5.9866    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16441

> <plate>
PLATE 005

> <well>
F9

> <supplier_cmpd_name>
Rabusertib

> <ctcr_id>
7524

> <supplier_cmpd_id>
T6084

> <smiles>
Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]3CNCCO3)cn1

> <pd_targets>
{CHEK1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CAMK protein kinase group","Voltage-gated potassium channel","CAMK protein kinase CAMK1 family","CAMK pr
otein kinase CHK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","CAMK-like (CAMKL) family","Voltage-gated potassiu
m channels","CHK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","Muscle contraction","DNA Double-Strand Break Repair","Cardiac conduction","Homology Directed Repair","Phase 3 - rapid repolarisation","HDR through Homologous Recombination (HRR) or Sing
le Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHEK1}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{Rabusertib,LY2603618,911222-45-2,911222452,"LY 2603618",LY-2603618,IC-83,IC83,UNII-3S9L1NU6U7,UNII3S9L1NU6U7,"ly2603618  IC-83","ly2603618  IC83","Rabusertib (LY2603618)",3S9L1NU6U7,"Rabusertib (USAN
:INN)",LY2603618(IC-83),LY2603618(IC83),"LY2603618 (IC-83)","LY2603618 (IC83)","Rabusertib (USAN/INN)",cc-579,cc579,MLS006011026,SCHEMB,S2626}

> <pdid>
PD010913

> <targets>
{Chk}

> <classes>
{}

> <pubchem_cids>
{11955855}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    3.8983   -0.7566    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -8.9246   -1.2701    0.0000 C   0  0
  -10.3998   -1.5420    0.0000 F   0  0
   -7.9520   -2.4120    0.0000 F   0  0
   -9.4270   -2.6835    0.0000 F   0  0
   -9.8635    3.8419    0.0000 C   0  0
   -9.5287    4.7843    0.0000 F   0  0
  -11.3387    3.5705    0.0000 F   0  0
  -10.5121    4.6031    0.0000 F   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -3.9442    5.8750    0.0000 C   0  0
   -4.5573    7.2440    0.0000 C   0  0
   -3.6784    8.4595    0.0000 C   0  0
   -2.1863    8.3061    0.0000 C   0  0
   -1.5731    6.9372    0.0000 C   0  0
   -2.4520    5.7217    0.0000 C   0  0
   -1.3044    9.5205    0.0000 C   0  0
    0.1876    9.3650    0.0000 O   0  0
   -1.9152   10.8905    0.0000 N   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4824    7.2371    0.0000 O   0  0
    1.0592    8.6761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  9  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 11 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 10 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16442

> <plate>
PLATE 005

> <well>
F10

> <supplier_cmpd_name>
Apoptozole

> <ctcr_id>
11618

> <supplier_cmpd_id>
T3293

> <smiles>
COC1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC4=CC=C(C=C4)C(=O)N)C5=CC=C(C=C5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Apoptozole,1054543-47-3,1054543473,"Apoptosis Activator VII",UNII-WD0EH16QCD,UNIIWD0EH16QCD,WD0EH16QCD,"Apoptosis Activator VII, Apoptozole",SCHEMBL2105872,CHEMBL3416503,BCP18667,EX-A1200,EXA1200,MFC
D19443178,s8365,ZINC68107504,AKOS032944946,CCG-270274,CCG270274,CS-5990,CS5990,NCGC00386734-01,NCGC0038673401,A,T3293}

> <pdid>
PD016413

> <targets>
{HSC70,HSP70,Apoptosis,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24894064}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    6.4902   -5.2570    0.0000 C   0  0
    6.4931   -3.7570    0.0000 C   0  0
    7.7906   -4.5097    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0  2  0  0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -2.6021   -7.5017    0.0000 O   0  0
   -1.3032   -8.2519    0.0000 C   0  0
    7.7938   -3.0099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 21 16  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  1
 27 28  1  0
  2 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16443

> <plate>
PLATE 005

> <well>
F11

> <supplier_cmpd_name>
CC-223

> <ctcr_id>
11619

> <supplier_cmpd_id>
T3351

> <smiles>
CC(C)(c1ncc(cc1)c1cnc2c(n1)N(C(=O)CN2)[C@@H]1CC[C@H](CC1)OC)O

> <pd_targets>
{CSF1R,FLT4,MTOR,PIK3CA,PIK3C3,PIK3CB,PIK3CD,PI4KB,KCNH2,PIK3CG,MLST8,RPTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TK protein kinase group","Atypical protein kinase group","Voltage-gated potassium channel","
Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases",Atypical,"Lipid modifying kinases","Potassium channels","TK: Tyrosine kin
ase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol 3-kinase family","1-phosphatidylinositol 4-kinase fam
ily","Voltage-gated potassium channels","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth fact
or) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"Immune System",Metabolism,"Muscle contraction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Diseases of
 signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Metabolism of lipids","Cardiac conduction","Generic Transcription Pathway","Signaling by V
EGF","Signaling by FGFR in disease","Signaling by Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Phase 3 - rapid repolarisation","Transcriptional Regulation by VENTX","VEGF l
igand-receptor interactions","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolis
m","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of 
PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 
Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{C22,cc-223,cc223,1228013-30-6,1228013306,Onatasertib,UNII-I8RA3543SY,UNIII8RA3543SY,I8RA3543SY,CHEMBL3586404,ATG-008,ATG008,"Onatasertib (USAN)",CC223,"compound 37 (PMID: 26083478)","onatasertib (pro
posed INN)",SCHEMBL138069,SCHEMBL153700,SCHEMBL800493,GTPL8914,SCHEMBL16272828,EX-A781,EXA781,BCP09,T3351,CC-223}

> <pdid>
PD051630

> <targets>
{mTOR,c-Fms,DNA-PK,FLT4,PI3K-¦Á,Apoptosis}

> <classes>
{DNA Damage/DNA Repair,Angiogenesis,PI3K/Akt/mTOR signaling,Tyrosine Kinase/Adaptors,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{58298316}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.8249    2.8874    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1845    2.6395    0.0000 C   0  0
   -2.1785    3.7532    0.0000 C   0  0
   -2.6367    5.1815    0.0000 C   0  0
   -1.6289    6.2925    0.0000 C   0  0
   -0.1628    5.9753    0.0000 C   0  0
    0.2955    4.5470    0.0000 C   0  0
   -0.7123    3.4360    0.0000 C   0  0
    0.8478    7.0848    0.0000 C   0  0
    0.3920    8.5139    0.0000 O   0  0
    2.3142    6.7653    0.0000 N   0  0
    3.3243    7.8743    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16444

> <plate>
PLATE 005

> <well>
G2

> <supplier_cmpd_name>
Tubastatin A HCl

> <ctcr_id>
726

> <supplier_cmpd_id>
T6161

> <smiles>
Cl.CN1CCc2c(C1)c3ccccc3n2Cc4ccc(cc4)C(=O)NO

> <pd_targets>
{HDAC1,HDAC9,HDAC3,HDAC8,NCOR2,HDAC6,HDAC11,HDAC10,HDAC2,HDAC7,HDAC5,HDAC4}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IIb","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Cell Cycle","Gene expression (Transcription)","Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase 
II Transcription","Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","M Phase","Generic Transcription Pathway","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST D
omain Mutants in Cancer","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Constitutive Signalin
g by NOTCH1 HD+PEST Domain Mutants","Mitotic Anaphase","RUNX2 regulates bone development","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 binding ability to the
 NCoR/SMRT complex","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte maturation"}

> <broad_targets>
{HDAC6}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"Tubastatin A HCl","Tubastatin A hydrochloride",1310693-92-5,1310693925,"Tubastatin A (Hydrochloride)",UHCM2AYJVX,UNII-UHCM2AYJVX,UNIIUHCM2AYJVX,"1310693-92-5 (HCl)","1310693925 (HCl)",1239262-52-2,1
239262522,C20H22ClN3O2,"Tubastatin A HCl salt",cc-256,cc256,CHEMBL3770936,SCHEMBL18526698,AOB6360,E,T6161,S2627}

> <pdid>
PD003582

> <targets>
{HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{57336514}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 N   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 N   0  0
   -2.6016    7.4994    0.0000 C   0  0
   -3.8996    8.2512    0.0000 O   0  0
   -1.3011    8.2485    0.0000 N   0  0
   -1.2986    9.7493    0.0000 C   0  0
    0.0020   10.4984    0.0000 C   0  0
    0.0045   11.9992    0.0000 C   0  0
    1.3050   12.7482    0.0000 C   0  0
    1.3076   14.2491    0.0000 C   0  0
    2.6081   14.9981    0.0000 C   0  0
    2.6106   16.4989    0.0000 C   0  0
    1.3126   17.2507    0.0000 O   0  0
    3.9111   17.2480    0.0000 N   0  0
    3.9137   18.7480    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
  7 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16445

> <plate>
PLATE 005

> <well>
G3

> <supplier_cmpd_name>
Citarinostat

> <ctcr_id>
11491

> <supplier_cmpd_id>
T3661

> <smiles>
C1=CC=C(C=C1)N(C2=CC=CC=C2Cl)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO

> <pd_targets>
{HDAC6,HDAC1,HDAC3,HDAC2,HDAC8}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Disorders of Developmental Biology",Mitotic,"Generic Transcription Pathway","Disorders of Nervous System Deve
lopment","M Phase","Transcriptional regulation by RUNX2","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","RUNX2 regulates bone development","L
oss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 bindi
ng ability to the NCoR/SMRT complex","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Citarinostat,ACN-030404,ACN030404,CCG-269430,CCG269430,CS-5140,CS5140,DB15449,SB18732,"Compound (I) (WO2016200919)",AC-33086,AC33086,AK160199,AS-74355,AS74355,HY-15994,HY15994,B5936,FT-0700440,FT0700
440,D10918,J-690128,J690128,J-690129,J690129,Q27258687,1316215-12-9,1316215129,HDAC-IN-2,HDACIN2,ACY-241,ACY241,UNII-441P620G3P,UNII441P620G3P,441P620G3P,T3661}

> <pdid>
PD053885

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC6,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{53340426}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    5.6947   -3.4324    0.0000 F   0  0
    4.2010   -3.2956    0.0000 C   0  0
    3.2995   -4.4945    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 N   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4799   -6.7679    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.0503    8.5140    0.0000 C   0  0
   -0.0138    9.5713    0.0000 O   0  0
   -1.0710    8.5072    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16446

> <plate>
PLATE 005

> <well>
G4

> <supplier_cmpd_name>
GNE-3511

> <ctcr_id>
11620

> <supplier_cmpd_id>
T3707

> <smiles>
FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1

> <pd_targets>
{RPS6KB1,MAP3K12,MAP3K11,MAPK9,MAPK10,MAP3K9,MAP3K10,MAP3K13,MAPK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase RSK family","TKL protein kinase MLK fam
ily","CMGC protein kinase MAPK family","AGC protein kinase p70 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase LZK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","RSK family","TKL: Tyrosine 
kinase-like","Mitogen-activated protein kinases (MAP kinases)","p70 subfamily","Mixed Lineage Kinase (MLK) family","JNK subfamily","LZK subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","mTORC1-mediated signalling",
"Oncogenic MAPK signaling","Toll-like Receptor Cascades","Signaling by RAS mutants","Toll Like Receptor 5 (TLR5) Cascade","Signaling downstream of RAS mutants","MyD88 cascade initiated on plasma membr
ane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE351,GNE-3511,GNE3511,1496581-76-0,1496581760,"GNE 3511",CHEMBL3393333,"L-163,101","L163,101",162112-43-8,162112438,GTPL9355,SCHEMBL15602439,BCP19925,EX-A1294,EXA1294,"GNE3511;GNE 3511",BDBM50059190
,ZINC207101276,CS-5852,CS5852,SB17261,"compound 26 (PMID: 25341110)",NCGC00384250-01,NCGC0038425001,HY-12947,HY12947,Q27455,T3707}

> <pdid>
PD003217

> <targets>
{DLK,MAP3K12,MAP3K}

> <classes>
{DNA Damage/DNA Repair,MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{72547959}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.3053    4.8144    0.0000 C   0  0
    0.0000    4.0753    0.0000 C   0  0  1  0  0  0
   -1.2735    4.8394    0.0000 C   0  0
   -2.5641    4.0923    0.0000 C   0  0
   -3.8206    4.8394    0.0000 C   0  0
   -5.1281    4.0923    0.0000 C   0  0  1  0  0  0
   -5.8234    5.4214    0.0000 C   0  0
   -6.5884    3.3961    0.0000 O   0  0
   -5.1451    2.6150    0.0000 C   0  0  1  0  0  0
   -3.8206    1.8679    0.0000 C   0  0
   -3.8546    0.3736    0.0000 C   0  0  2  0  0  0
   -2.5810   -0.3566    0.0000 O   0  0
   -2.5810   -1.8339    0.0000 C   0  0
   -3.8805   -2.5831    0.0000 O   0  0
   -1.2905   -2.5810    0.0000 C   0  0
    0.0000   -1.8339    0.0000 C   0  0  2  0  0  0
    1.2995   -2.5831    0.0000 O   0  0
    0.0000   -0.3566    0.0000 C   0  0
    0.0375    1.1429    0.0000 C   0  0
   -1.2823   -1.1348    0.0000 C   0  0
    1.2735    0.3736    0.0000 C   0  0
    2.5714   -0.3784    0.0000 O   0  0
    1.2735    1.8509    0.0000 C   0  0  2  0  0  0
    2.5752    2.5963    0.0000 C   0  0
    0.0000    2.5980    0.0000 C   0  0  1  0  0  0
   -1.3016    1.8525    0.0000 O   0  0
   -5.1565   -0.3728    0.0000 C   0  0
   -6.4531    0.3815    0.0000 C   0  0
   -5.1619   -1.8736    0.0000 C   0  0
   -6.4639   -2.6201    0.0000 C   0  0
   -6.6092   -4.1003    0.0000 C   0  0
   -8.0780   -4.4048    0.0000 S   0  0
   -8.8214   -3.1020    0.0000 C   0  0
  -10.3124   -2.9377    0.0000 C   0  0
   -7.8122   -1.9923    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  6
  9  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25  2  1  0
 25 26  1  1
 11 27  1  6
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16447

> <plate>
PLATE 005

> <well>
G5

> <supplier_cmpd_name>
Epothilone B

> <ctcr_id>
7458

> <supplier_cmpd_id>
T6075

> <smiles>
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)/C(C)=C/c3csc(C)n3

> <pd_targets>
{RORC,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","Nu
clear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"microtubule stabilizing agent","tubulin polymerization inhibitor"}

> <synonyms>
{QC-11859,QC11859,C12154,W-5284,W5284,"150322-43-3 pound not389574-19-0","150322433 pound not389574190",A809247,"Epothilone B",Patupilone,152044-54-7,152044547,"(-)-Epothilone B","()Epothilone B","Epo
 B",EPO906,"EPO 906",EpoB,"EPO 906A",UNII-UEC0H0URSE,UNIIUEC0H0URSE,GNF-PF-193,GNFPF193,"Epothilon B",CHEBI:31550,UEC0H0URSE,"Patupilone (Epothilo",T6075,S1364,"Epothilone B (EPO906, Patupilone)"}

> <pdid>
PD012375

> <targets>
{Microtubule Associated,Antibiotic,Apoptosis,Fungal,Microtubule/Tubulin}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{448013}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.6120   -3.9767    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    7.3222   -3.0635    0.0000 C   0  0
    8.8153   -2.9121    0.0000 N   0  0
    9.7955   -4.0306    0.0000 C   0  0
   11.1668   -3.4227    0.0000 C   0  0
   11.0124   -1.9307    0.0000 C   0  0
    9.5457   -1.6165    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16448

> <plate>
PLATE 005

> <well>
G6

> <supplier_cmpd_name>
IU1

> <ctcr_id>
4564

> <supplier_cmpd_id>
T6107

> <smiles>
Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3

> <pd_targets>
{KDM4E,USP14,TGR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Protease,"Lysine demethylase","Cysteine protease","Jumonji domain-containing","Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Peptidases and proteinases","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",Deubiquitination,"Ub-specific processing proteases"}

> <broad_targets>
{USP14}

> <broad_moa>
{"ubiquitin C-terminal hydrolase inhibitor"}

> <synonyms>
{314245-33-5,314245335,IU1,IU-1,"1-(1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone","1(1(4fluorophenyl)2,5dimethylpyrrol3yl)2pyrrolidin1ylethanone",CHEMBL1410015,MFCD01917473,"U
sp14 inhibitor",MLS001032847,GTPL8880,SCHEMBL6923146,ZINC38235,DTXSID80350196,HMS1726C11,HMS2742M13,HMS3653I09,HMS3743A07,AM,T6107,4088,S7134}

> <pdid>
PD003652

> <targets>
{Proteasome,DUB}

> <classes>
{Proteases}

> <pubchem_cids>
{675434}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
   13.1886   -3.6010    0.0000 Cl  0  0
    4.6388   -8.1760    0.0000 N   0  0
    3.2151   -7.7040    0.0000 C   0  0
    2.0947   -8.7014    0.0000 O   0  0
    2.9122   -6.2341    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7410   -4.0938    0.0000 C   0  0
    8.7076   -5.2343    0.0000 C   0  0
   10.1833   -4.9657    0.0000 C   0  0
   10.6886   -3.5534    0.0000 C   0  0
    9.7181   -2.4097    0.0000 C   0  0
   10.2234   -0.9973    0.0000 F   0  0
    8.2423   -2.6783    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16449

> <plate>
PLATE 005

> <well>
G7

> <supplier_cmpd_name>
AZD7762

> <ctcr_id>
7726

> <supplier_cmpd_id>
T6093

> <smiles>
Cl.NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3

> <pd_targets>
{CHEK1,CHEK2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CAMK protein kinase group","Voltage-gated potassium channel","CAMK protein kinase CAMK1 family","CAMK pr
otein kinase RAD53 family","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","CAMK-like (CAMKL) family","Voltage-gated potassiu
m channels","CHK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Muscle contraction","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Cardiac conduction","Homology Directed Repair","Generic Transcr
iption Pathway","Phase 3 - rapid repolarisation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","HDR through Homologous Recombinatio
n (HRR)","Regulation of TP53 Activity","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","R
egulation of TP53 Degradation"}

> <broad_targets>
{CHEK1,CHEK2}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{"AZD 7762 hydrochloride","AZD7762 HCl",1246094-78-9,1246094789,"1246094-78-9 (HCl)","1246094789 (HCl)",C17H19FN4O2S,MLS006010750,SCHEMBL19457662,BCP25387,1-(2-((S)-piperidin-3-ylcarbamoyl)-5-(3-fluor
ophenyl)thiophen-3-yl)urea,1(2((S)piperidin3ylcarbamoyl)5(3fluorophenyl)thiophen3yl)urea,AKOS024458535,SMR004701703,AZD-77,AZD77,SY-AZD7762,AZD7762}

> <pdid>
PD003297

> <targets>
{CHK}

> <classes>
{}

> <pubchem_cids>
{56972142}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 21 24  2  0
 24 13  1  0
 24 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16450

> <plate>
PLATE 005

> <well>
G8

> <supplier_cmpd_name>
Scriptaid

> <ctcr_id>
283

> <supplier_cmpd_id>
T6980

> <smiles>
ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23

> <pd_targets>
{KMT2A,MEN1,HDAC1,HDAC9,HDAC4,HDAC7,HDAC3,NCOR2,HDAC5,HDAC6,HDAC2,HDAC8,HDAC10,ALDH1A1,HDAC11,LTA4H,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Reader,Eraser,Oxidoreductase,Protease,"Nuclear receptor",Bromodomain,"Histone deacetylase","Metallo protease","Nuclear hormone receptor subfamily 
1","HDAC class I","HDAC class IIa","HDAC class IIb","HDAC class IV","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Metallo protease M1 family","Nuclear hormone receptor su
bfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","3.5.1.- Histone deacetylases (HDACs)","MA: Metallo (M) Peptidases","1F. Retinoic acid-related
 orphans","M1: Aminopeptidase N"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle",Metabolism,"Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymera
se II Transcription",Mitotic,"Biological oxidations","Metabolism of lipids","Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Phase I
 - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcription
al regulation by RUNX2","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Loss of func
tion of MECP2 in Rett syndrome","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Regulation of TP53 Activity","Mitotic Anaphase","Biosynthesis of aspirin-t
riggered D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to 
the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{scriptaid,287383-59-9,287383599,Scriptide,"6-(1,3-Dioxo-1H-benzo(de)isoquinolin-2(3H)-yl)-N-hydroxyhexanamide","6(1,3Dioxo1Hbenzo(de)isoquinolin2(3H)yl)Nhydroxyhexanamide","GCK 1026",GNF-PF-2024,GNFP
F2024,Scriptide;GCK1026,"6-(1,3-dioxobenzo(de)isoquinolin-2-yl)-N-hydroxyhexanamide","6(1,3dioxobenzo(de)isoquinolin2yl)Nhydroxyhexanamide",EJQ8CD8BSV,UNII-EJQ8CD8BSV,UNIIEJQ8CD8BSV,6-(1,6(1,3-Dioxo-1
,3Dioxo1,T6980,S8043,Scriptaid,Scriptaid}

> <pdid>
PD010468

> <targets>
{HDAC,Apoptosis,Autophagy,Influenza Virus}

> <classes>
{DNA Damage,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5186}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -9.7500    0.0000 C   0  0  1  0  0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -6.7500    0.0000 C   0  0
    2.5982  -10.5000    0.0000 O   0  0
    0.0001  -12.0000    0.0000 O   0  0
   -2.5800   -8.9696    0.0000 C   0  0
   -1.2637  -11.2496    0.0000 C   0  0
   -2.1650   -4.7500    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -1.2990   -2.2508    0.0000 C   0  0
   -2.1647   -2.7514    0.0000 O   0  0
   -0.4328   -2.7506    0.0000 O   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  3
 21  8  1  0
 21 22  1  0
 22  1  1  1
 22  5  1  0
 17 23  1  6
 15 24  1  1
 14 25  1  6
 13 26  1  0
 13 27  1  0
  9 28  1  6
  8 29  1  1
  5 30  1  6
 30 31  2  0
 30 32  1  0
  2 33  1  0
  2 34  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16451

> <plate>
PLATE 005

> <well>
G9

> <supplier_cmpd_name>
Maslinic acid

> <ctcr_id>
11621

> <supplier_cmpd_id>
T3772

> <smiles>
C1C(CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5C([C@H]([C@@H](C[C@@]5([C@H]4CC=C3[C@H]12)C)O)O)(C)C)C)C)C(=O)O)(C)C

> <pd_targets>
{PYGM,AKR1B1,AKR1B10,PYGL,PTGS1,PROTEASE,PTPN2,PTPN1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase,Protease,Phosphatase,"Cysteine protease","Protein Phosphatase","Cysteine protease PAC clan","Tyrosine protein phosphatase","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Eicosanoid turnover",Phosphatases,Cyclooxygenase,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Metabolism of carbohydrates","Metabolism of lipids","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","RNA Pol
ymerase II Transcription","Glycogen metabolism","Metabolism of steroids","Metabolism of fat-soluble vitamins","Fatty acid metabolism","Interferon Signaling","Generic Transcription Pathway","Glycogen b
reakdown (glycogenolysis)","Metabolism of steroid hormones","Retinoid metabolism and transport","Arachidonic acid metabolism","Interferon gamma signaling","Transcriptional Regulation by MECP2","Pregne
nolone biosynthesis","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regulation of IFNG signaling","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Maslinic acid",4373-41-5,4373415,"Crategolic acid","Crataegolic acid","Masilinic acid",UNII-E233J88OHQ,UNIIE233J88OHQ,CHEMBL201515,E233J88OHQ,CHEBI:66682,MFCD00049293,"Maslic acid","2alpha,3beta-dih
ydroxyurs-12-en-29-oic acid","2alpha,3betadihydroxyurs12en29oic acid",Maslinicacid,Maslinic-acid,"HSDB 8",T3772}

> <pdid>
PD019650

> <targets>
{"DNA polymerase B"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{73659}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  5  9  1  6
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16452

> <plate>
PLATE 005

> <well>
G10

> <supplier_cmpd_name>
Bromodeoxyuridine

> <ctcr_id>
3055

> <supplier_cmpd_id>
T6794

> <smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{SMN1,MAPT,TMK,TK1,ALDH1A1,TP53,CHRM1,KMT2A,MEN1,MTOR,TYMS,LMNA,TGR,SKA,UL23}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor",Reader,Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,"Methyl-lysine/argini
ne binding protein","Small molecule receptor (family A GPCR)",Bromodomain,"Protein Kinase","Tudor domain","Monoamine receptor","Atypical protein kinase group","Acetylcholine receptor","Atypical protei
n kinase PIKK family","Atypical protein kinase FRAP subfamily","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Metabolism of non-coding RNA","Transmission across Chemical Synapses",Mitotic,"B
iological oxidations","Cell Cycle Checkpoints","Signaling by GPCR","RNA Polymerase II Transcription","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phas
e and G1/S transition","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","GPCR ligand binding","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic eve
nts","G1/S Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Post NMDA receptor activation events"
,"G1/S-Specific Transcription","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Stabilization of p53","M
uscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","M Phase","Mitotic Metaphase and A
naphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","DNA synthesis inhibitor"}

> <synonyms>
{136353-77-0,136353770,floxuridine,50-91-9,50919,5-Fluorodeoxyuridine,5Fluorodeoxyuridine,2'-Deoxy-5-fluorouridine,2'Deoxy5fluorouridine,Fluorodeoxyuridine,FUDR,5-Fluoro-2'-deoxyuridine,5Fluoro2'deoxy
uridine,"Fluoruridine deoxyribose",Floxuridin,Deoxyfluorouridine,5FdU,FdUrd,Floxuridinum,Floxiridina,5-Fluoro-2-desoxyuridin,5Fluoro2desoxyuridin,T0863,T0964,T6794,Prestw-1415,Dendrid,Floxuridine,Brom
odeoxyuridine}

> <pdid>
PD001094

> <targets>
{Apoptosis,Bacterial,CMV,DNA/RNA Synthesis,HSV,Nucleoside Antimetabolite/Analog}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5790}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 41 42  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1895   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4890   -5.2601    0.0000 C   0  0
    6.4895   -3.7593    0.0000 C   0  0
    7.7891   -3.0085    0.0000 C   0  0
    7.7896   -1.5076    0.0000 C   0  0
    9.0891   -0.7568    0.0000 N   0  0
    9.0896    0.7440    0.0000 C   0  0
   10.3892    1.4948    0.0000 C   0  0
   10.3897    2.9956    0.0000 C   0  0
   11.6892    3.7464    0.0000 C   0  0
   11.6897    5.2472    0.0000 C   0  0
   12.9892    5.9980    0.0000 C   0  0
   12.9897    7.4988    0.0000 C   0  0
   14.2893    8.2496    0.0000 C   0  0
   14.2898    9.7505    0.0000 C   0  0
   15.5893   10.5013    0.0000 C   0  0
   15.5898   12.0021    0.0000 C   0  0
   16.8894   12.7529    0.0000 C   0  0
   16.8899   14.2537    0.0000 C   0  0
   18.1887   15.0041    0.0000 C   0  0
    7.7906    1.4940    0.0000 S   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
    3.8869   -8.2594    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  2 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 32  2  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 35  1  0
 33 41  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16453

> <plate>
PLATE 005

> <well>
G11

> <supplier_cmpd_name>
Thiomyristoyl

> <ctcr_id>
11622

> <supplier_cmpd_id>
T3447

> <smiles>
O=C(OCC1=CC=CC=C1)N[C@@H](CCCCNC(CCCCCCCCCCCCC)=S)C(NC2=CC=CC=C2)=O

> <pd_targets>
{SIRT2,SIRT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mito
tic Anaphase","Regulation of FOXO transcriptional activity by acetylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Thiomyristoyl,1429749-41-6,1429749416,CHEMBL4129995,EX-A4227,EXA4227,BDBM50276140,MFCD30738003,NSC773409,s8245,ZINC616570764,CCG-270137,CCG270137,CS-6258,CS6258,NSC-773409,BS-15398,BS15398,HY-101278,
HY101278,T3447}

> <pdid>
PD064063

> <targets>
{SIRT1,SIRT2,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{126843233}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    1.3689    6.1679    0.0000 C   0  0
    2.4537    5.1320    0.0000 C   0  0
    3.8933    5.5535    0.0000 C   0  0
    4.9781    4.5176    0.0000 C   0  0
    4.6234    3.0602    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.0990    3.6745    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4988    0.0000 F   0  0
   -3.9055   -5.2465    0.0000 F   0  0
   -3.9083   -6.7463    0.0000 F   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -7.7988    1.4819    0.0000 F   0  0
   -5.2060    2.9909    0.0000 F   0  0
    4.2512    7.0111    0.0000 C   0  0
    3.1681    8.0489    0.0000 O   0  0
    5.6921    7.4308    0.0000 N   0  0
    6.0500    8.8883    0.0000 C   0  0
    7.0642    9.8844    0.0000 C   0  0
    5.6068   10.2390    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 27 33  1  0
 26 34  1  0
  3 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 38  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16454

> <plate>
PLATE 005

> <well>
H2

> <supplier_cmpd_name>
BAY1217389

> <ctcr_id>
11623

> <supplier_cmpd_id>
T3434

> <smiles>
Cc1c(ccc(c1)c1cnc2n1nc(cc2NCCC(F)(F)F)Oc1c(c(c(cc1)OC)F)F)C(=O)NC1CC1

> <pd_targets>
{TTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase TTK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TTK family"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"kinase inhibitor"}

> <synonyms>
{1554458-53-5,1554458535,BAY1217389,"Bay 1217389",BAY-1217389,UNII-M964LB1114,UNIIM964LB1114,M964LB1114,CHEMBL4456085,SCHEMBL15555839,EX-A948,EXA948,BDBM258444,BCP17401,NSC787026,s8215,ZINC221039372,C
CG-265387,CCG265387,CS-6182,CS6182,NSC-787026,HY-12859,HY12859,FT-0700219,FT0700219,"US9512130, 2",J-690208,J690208,1-(6-,1(6,T3434}

> <pdid>
PD057592

> <targets>
{Kinesin,"Serine/threonin kinase",Mps1}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{78320750}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    5.2107    7.4939    0.0000 C   0  0
    5.2073    5.9939    0.0000 N   0  0
    3.9066    5.2468    0.0000 C   0  0
    3.9032    3.7468    0.0000 C   0  0
    5.2006    2.9938    0.0000 N   0  0
    6.5013    3.7410    0.0000 C   0  0
    6.5047    5.2410    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    3.9001    0.7439    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    6.4972   -0.7578    0.0000 C   0  0
    6.4982    0.7422    0.0000 C   0  0
    5.1998   -3.0078    0.0000 O   0  0
    6.5001   -3.7572    0.0000 C   0  0
    6.5023   -5.2572    0.0000 F   0  0
    7.7983   -3.0057    0.0000 F   0  0
    7.8001   -4.5055    0.0000 F   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.9095   -2.9665    0.0000 N   0  0
   -4.4013   -3.1233    0.0000 N   0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -6.4775   -1.4442    0.0000 C   0  0
   -7.4798   -2.5602    0.0000 O   0  0
   -6.9433   -0.0184    0.0000 N   0  0
   -1.9091   -4.0818    0.0000 C   0  0
   -2.3746   -5.5086    0.0000 C   0  0
   -1.3730   -6.6252    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16455

> <plate>
PLATE 005

> <well>
H3

> <supplier_cmpd_name>
NMS-P937

> <ctcr_id>
11624

> <supplier_cmpd_id>
T6247

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)OC(F)(F)F)Nc1ncc2CCc3c(c2n1)n(nc3C(=O)N)CCO

> <pd_targets>
{PLK1,FLT3,MELK,PLK2,PLK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","Tyrosine protein kinase PDGFR family","CAMK protei
n kinase CAMK1 family","CAMK protein kinase MELK subfamily","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","CAMK-like (CAMKL)
 family","Polo-like kinase (PLK) family","Receptor tyrosine kinases (RTKs)","MELK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Disease,"Gene expression (Transcription)",Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Mitotic G2-G2/M p
hases","Signaling by Insulin receptor","Leishmania infection","Generic Transcription Pathway","G2/M Transition","Insulin receptor signalling cascade","Leishmania parasite growth and survival","Transcr
iptional Regulation by TP53","Centrosome maturation","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Loss of proteins requ
ired for interphase microtubule organization from the centrosome","PI3K Cascade","CD163 mediating an anti-inflammatory response","Regulation of TP53 Activity through Phosphorylation","Loss of Nlp from
 mitotic centrosomes"}

> <broad_targets>
{FLT3,PLK1,PLK2,PLK3}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{MSP93,NMS-1286937,NMS1286937,1034616-18-6,1034616186,NMS-P937,NMSP937,Onvansertib,"NMS-P937 (NMS1286937)","NMSP937 (NMS1286937)",UNII-67RM91WDHQ,UNII67RM91WDHQ,"Onvansertib free base",67RM91WDHQ,CHEM
BL1738758,PCM-075,PCM075,"Onvansertib (USAN)","NMS 1286937",GTPL7918,"NMS P937",SCHEMBL1228019,C24H27F3N8O3,HMS3653G0,T6247}

> <pdid>
PD012524

> <targets>
{PLK,PLK1,PLK2,PLK3,Apoptosis,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{49792852}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    9.0994   -0.7675    0.0000 C   0  0
    9.1044    0.7325    0.0000 O   0  0
    7.7969   -1.5132    0.0000 C   0  0
    6.4994   -0.7589    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -4.9971   -6.2653    0.0000 C   0  0
   -4.3823   -7.6335    0.0000 N   0  0
   -2.8911   -7.4716    0.0000 N   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   10.3968   -1.5218    0.0000 N   0  0
   11.6993   -0.7762    0.0000 C   0  0
   12.9961   -1.5301    0.0000 C   0  0
   11.7043    0.7238    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
  1 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16456

> <plate>
PLATE 005

> <well>
H4

> <supplier_cmpd_name>
KD025

> <ctcr_id>
11625

> <supplier_cmpd_id>
T6867

> <smiles>
C(=O)(COc1cc(ccc1)c1nc2c(c(n1)Nc1cc3cn[nH]c3cc1)cccc2)NC(C)C

> <pd_targets>
{STK3,CLK2,CSNK2A1,CLK4,ROCK2,ROCK1,AURKB,STK17A,DYRK1A,BLK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","Other protein kinase group","AGC protein kinase group","CAMK protein kinase group","TK protein kinase group","ST
E protein kinase STE20 family","CMGC protein kinase CLK family","Other protein kinase CK2 family","AGC protein kinase DMPK family","Other protein kinase AUR family","CAMK protein kinase DAPK family","
CMGC protein kinase DYRK family","Tyrosine protein kinase Src family","STE protein kinase MST subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","STE20 family","CLK family","Other protein kinases","DMPK family","Death-associated kinase (DAPK) family",
"Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TK: Tyrosine kinase","MST subfamily","Casein kinase 2 (CK2) family","Rho kinase","Aurora kinase (Aur) family","Dyrk1 sub
family","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Developmental Biology","Cell Cycle","Signaling by Hippo","RNA Polymerase II Transcription","Nervous system development",Mitotic,"Generic Trans
cription Pathway","Axon guidance","M Phase","Mitotic G1 phase and G1/S transition","Transcriptional Regulation by TP53","Semaphorin interactions","Mitotic Metaphase and Anaphase","G0 and Early G1","Tr
anscriptional regulation by RUNX1","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of T
P53 Activity through Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"US10570123, Example 232",CCG-269256,CCG269256,CS-0776,CS0776,SB16915,"SLx-2119; KD-025","SLx2119; KD025",911417-87-3,911417873,SLx-2119,SLx2119,KD-025,KD025,Belumosudil,"ROCK inhibitor 2",UNII-834YJ
F89WO,UNII834YJF89WO,"SLx 2119","KD025 (SLx-2119)","KD025 (SLx2119)",834YJF89WO,C26H24N6O2,2-(3-(4-(1H-indazol-5-ylamino)quinazolin-2-y,2(3(4(1Hindazol5ylamino)quinazolin2y,T6867}

> <pdid>
PD012898

> <targets>
{ROCK,ROCK2}

> <classes>
{Cell Cycle/Checkpoint,Stem Cells,Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{11950170}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    0.4512   -8.1382    0.0000 C   0  0
   -0.9618   -8.6416    0.0000 C   0  0
   -2.1046   -7.6686    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 S   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 N   0  0
   -5.2649   -4.1084    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -7.7884   -1.5181    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2321  -10.1179    0.0000 C   0  0
   -2.6460  -10.6189    0.0000 C   0  0
   -2.9191  -12.0938    0.0000 C   0  0
   -1.7784  -13.0678    0.0000 C   0  0
   -0.3645  -12.5668    0.0000 C   0  0
   -0.0914  -11.0919    0.0000 C   0  0
    1.3233  -10.5907    0.0000 C   0  0
    2.4647  -11.5640    0.0000 F   0  0
    1.5960   -9.1157    0.0000 F   0  0
    2.7370  -10.0892    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
 18 27  1  0
 27 28  2  0
 28 12  1  0
 28 15  1  0
  2 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16457

> <plate>
PLATE 005

> <well>
H5

> <supplier_cmpd_name>
GSK461364

> <ctcr_id>
980

> <supplier_cmpd_id>
T6282

> <smiles>
CC(Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F

> <pd_targets>
{PRKD3,CSNK2A2,PIK3CG,BRSK2,MAP3K19,NIM1K,RPS6KA3,PLK3,IRAK1,FLT3,ROCK1,PIK3CB,PKN2,MERTK,IRAK3,RPS6KA6,NUAK2,RIOK1,DAPK1,STK10,DAPK3,CSNK2A1,NEK2,PIK3C2B,GRK4,PLK2,DAPK2,MAP3K9,GRK7,CAMK2D,KIT,PIP5K1
A,PRKCI,NEK5,RPS6KA4,ULK2,NEK9,PIM3,TAOK3,MAP3K1,RPS6KA2,CDK7,PDGFRB,PIM1,RIOK3,TIE1,NEK1,SLK,CAMK2A,MAP4K2,PIK3CD,EIF2AK4,CAMK2B,PIP4K2B,ANKK1,PLK1,PIP5K1C,CAMK2G,SRPK3,BMP2K,PRKCD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","TK protein kinase
 group","Atypical protein kinase group","CMGC protein kinase group","CAMK protein kinase PKD family","Other protein kinase CK2 family","CAMK protein kinase CAMK1 family","STE protein kinase STE11 fami
ly","AGC protein kinase RSK family","Other protein kinase PLK family","TKL protein kinase IRAK family","Tyrosine protein kinase PDGFR family","AGC protein kinase DMPK family","AGC protein kinase PKN f
amily","Tyrosine protein kinase Axl family","Atypical protein kinase RIO family","CAMK protein kinase DAPK family","STE protein kinase STE20 family","Other protein kinase NEK family","AGC protein kina
se GRK family","TKL protein kinase MLK family","CAMK protein kinase CAMK2 family","AGC protein kinase PKC family","Other protein kinase ULK family","CAMK protein kinase PIM family","CMGC protein kinas
e CDK family","Tyrosine protein kinase Tie family","Other protein kinase PEK family","TKL protein kinase RIPK family","CMGC protein kinase SRPK family","Other protein kinase NAK family","CAMK protein 
kinase BRSK subfamily","CAMK protein kinase NIM1 subfamily","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase NuaK subfamily","Atypical protein kinase RIO1 su
bfamily","STE protein kinase SLK subfamily","AGC protein kinase GRK subfamily","Other protein kinase PLK2","TKL protein kinase MLK subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinas
e MSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase KHS subfamily","Other protein kinase GCN2 subfamil
y","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","St
erile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein kinase D (PKD) family","Other protein kinases",Phosphatidylino
sitol-4,"5-bisphosphate 3-kinase family","CAMK-like (CAMKL) family","STE20 family","RSK family","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","DMPK family","Protein kinase N (PKN) family","RIO fam
ily","Death-associated kinase (DAPK) family","Phosphatidylinositol-4-phosphate 3-kinase family","G protein-coupled receptor kinases (GRKs)","CAMK2 family","Type I PIP kinases (1-phosphatidylinositol-4
-phosphate 5-kinase family)","Protein kinase C (PKC) family","PIM family","STE11 family","Cyclin-dependent kinase (CDK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family
)","SRPK family","Casein kinase 2 (CK2) family","BRSK subfamily","STE20 subfamily","NIM1 subfamily","RSK subfamily","Polo-like kinase (PLK) family","Interleukin-1 receptor-associated kinase (IRAK) fam
ily","Receptor tyrosine kinases (RTKs)","Rho kinase","NuaK subfamily","RIO1 subfamily","SLK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","GRK4 subfamily","Mixed Lineage Kin
ase (MLK) family","Opsin/rhodopsin kinases","Iota subfamily","MSK subfamily","Unc-51-like kinase (ULK) family","TAO subfamily","CDK7 subfamily","RIO3 subfamily","KHS subfamily","PEK family","Receptor 
interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Delta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) r
eceptor family","MLK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","GCN2 subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","Developmental Biology",Hemostasis,"Neuronal System","Metabolism of RNA","Programmed Cell Death","Cell Cycle",Diseas
e,"Cellular responses to external stimuli","Metabolism of lipids","RNA Polymerase II Transcription","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signal
ing by Rho GTPases","Cell surface interactions at the vascular wall","Transmission across Chemical Synapses","rRNA processing",Apoptosis,Mitotic,"Signaling by GPCR","Infectious disease","Diseases of s
ignal transduction by growth factor receptors and second messengers","Death Receptor Signalling","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Cellular response
s to stress","Sphingolipid metabolism","Generic Transcription Pathway","Phospholipid metabolism","Toll-like Receptor Cascades","Signaling by Insulin receptor","Axon guidance","RHO GTPase Effectors","N
eurotransmitter receptors and postsynaptic signal transmission","rRNA processing in the nucleus and cytosol","Caspase activation via extrinsic apoptotic signalling pathway","Neutrophil degranulation",
"Regulation of mitotic cell cycle","GPCR downstream signalling","Leishmania infection","Signaling by KIT in disease","p75 NTR receptor-mediated signalling","M Phase","HIV Infection","PIP3 activates AK
T signaling","FLT3 signaling in disease","Signaling by Interleukins","Response of EIF2AK4 (GCN2) to amino acid deficiency","Mitotic G2-G2/M phases","DAG and IP3 signaling","Sphingolipid de novo biosyn
thesis","Transcriptional Regulation by TP53","PI Metabolism","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Semaphorin interactions","RHO GTPases activate PKNs","Toll Lik
e Receptor 2 (TLR2) Cascade","Activation of NMDA receptors and postsynaptic events","Major pathway of rRNA processing in the nucleolus and cytosol","Caspase activation via Dependence Receptors in the 
absence of ligand","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Leishmania parasite growth and survival","Drug resistance of KIT mutants","p75NTR signals via NF
-kB","L1CAM interactions","Mitotic Prophase","HIV Life Cycle","Negative regulation of the PI3K/AKT network","Signaling by FLT3 ITD and TKD mutants",Interleukin-3,"Interleukin-5 and GM-CSF signaling","
G2/M Transition","CaM pathway","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Sema4D in semaphorin sig
naling","Toll Like Receptor TLR6:TLR2 Cascade","Post NMDA receptor activation events","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","Anti-in
flammatory response favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants","p75NTR recruits signalling complexes","Recycling pathway of L1","Nuclear Envelope Breakdown","Late Phase
 of HIV Life Cycle",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","STAT5 activation downstream of FLT3 ITD mutants","Interleukin receptor SHC signaling","Centrosome maturation","SEMA3A-Plexin repul
sion signaling by inhibiting Integrin adhesion","Calmodulin induced events","Regulation of TP53 Activity through Phosphorylation","MAP kinase activation","PI3K Cascade","Sema4D induced cell migration 
and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","APC/C:Cdc20 mediated degradation o
f mitotic proteins","The phototransduction cascade","CD163 mediating an anti-inflammatory response","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Transcription of the HIV genome","Regulation of TP53 Ac
tivity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 
MAPK activation","RSK activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransducti
on cascade","Ras activation upon Ca2+ influx through NMDA receptor","HIV Transcription Elongation","PI5P Regulates TP53 Acetylation","Loss of Nlp from mitotic centrosomes","CREB phosphorylation","APC-
Cdc20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{GSK461364A,929095-27-2,929095272,SCHEMBL4276841,CALCIUMNITRATETETRAHYDRATE,"PLK1 inhibitor GSK461364",CHEMBL2144434,HMS3265C05,HMS3265C06,HMS3265D05,HMS3265D06,HMS3655L08,AKOS032947267,NCGC00387842-0
1,NCGC0038784201,AK-43764,AK43764,FT-0772568,FT0772568,T6282,S2193,GSK461364}

> <pdid>
PD003618

> <targets>
{PLK,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{44555147}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    5.0987    4.5037    0.0000 Ca  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3965    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9951    2.9985    0.0000 O   0  0
  -11.6927    5.2471    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2540    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5026    0.0000 O   0  5
  -15.5825   10.5074    0.0000 O   0  0
  -14.2935    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  5
  -15.5902    6.0087    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35  3  1  0
M  CHG  3   1   2  27  -1  30  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16458

> <plate>
PLATE 005

> <well>
H6

> <supplier_cmpd_name>
Calcium Levofolinate

> <ctcr_id>
2448

> <supplier_cmpd_id>
T6431

> <smiles>
[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"calcium folinate",1492-18-8,1492188,AKOS015960758,T6431,T0148L,T0148,1500364,Prestw-738,"Calcium Levofolinate","Folinic Acid Calcium Salt Pentahydrate","Calcium folinate","LEUCOVORIN CALCIUM
","Folinic acid calcium salt"}

> <pdid>

> <targets>
{}

> <classes>
{antianemic,"antidote to folic acid antagonists"}

> <pubchem_cids>
{15150,78759347,443893}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -4.4994   -8.4778    0.0000 C   0  0
   -5.9950   -8.5931    0.0000 C   0  0
   -6.6430   -9.9460    0.0000 C   0  0
   -5.7954  -11.1835    0.0000 C   0  0
   -4.2998  -11.0683    0.0000 N   0  0
   -3.6518   -9.7155    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16459

> <plate>
PLATE 005

> <well>
H7

> <supplier_cmpd_name>
Niraparib

> <ctcr_id>
6303

> <supplier_cmpd_id>
T3231

> <smiles>
NC(=O)c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4

> <pd_targets>
{TNKS,PARP1,PARP10,PARP4,PARP2,PARP3,TNKS2,PARP12,PARP14,PARP15}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Intracellular signaling by second messengers","Infectious disease","Base Excision Repair","PIP3 activates AKT signaling","Influenza Infection","SARS-CoV In
fections","Resolution of Abasic Sites (AP sites)","PTEN Regulation","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Regulation of PTEN stability and activity","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"K4827 (NIRAPARIB",1038915-75-1,1038915751,"MK-4827 Racemate","MK4827 Racemate",2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide,2(4(piperidin3yl)phenyl)2Hindazole7carboxamide,2-(4-piperidin-3-
ylphenyl)indazole-7-carboxamide,2(4piperidin3ylphenyl)indazole7carboxamide,CHEMBL1098298,"Niraparib Racemate;MK4827 Racemate;MK 4827 Racemate","MK-4827 (R-enantiomer)","MK4827 (Renantiomer)",MK-,MK,T3
231,S2741,Niraparib,"MK-4827 (Niraparib)"}

> <pdid>
PD012925

> <targets>
{PARP}

> <classes>
{}

> <pubchem_cids>
{24958198}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  5
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
    7.6950   -2.2546    0.0000 C   0  0
    8.9943   -1.5050    0.0000 N   0  3
    8.9943   -0.0050    0.0000 C   0  0
    7.6954   -0.7548    0.0000 C   0  0
   10.2943   -2.2550    0.0000 C   0  0
   11.5943   -1.5050    0.0000 C   0  0
   12.8936   -2.2546    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2   6  -1  24   1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16460

> <plate>
PLATE 005

> <well>
H8

> <supplier_cmpd_name>
Choline Fenofibrate

> <ctcr_id>
11254

> <supplier_cmpd_id>
T3941

> <smiles>
CC(C)(C(=O)[O-])Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl.C[N+](C)(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline Fenofibrate;ABT-335","Choline Fenofibrate;ABT335",CHEMBL1201745,"Choline fenofibrate",856676-23-8,856676238,Trilipix,UNII-4BMH7IZT98,UNII4BMH7IZT98,ABT-335,ABT335,4BMH7IZT98,"ABT 335","Choli
ne fenofibrate (ABT-335)","Choline fenofibrate (ABT335)","Fenofibrate de choline","Fenofibric acid choline salt","Choline feno",T3941,"Choline Fenofibrate"}

> <pdid>

> <targets>
{P450,PPAR,COX}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Immunology/Inflammation}

> <pubchem_cids>
{11350701}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   14.3447    2.5945    0.0000 N   0  0
   14.3421    4.0945    0.0000 C   0  0
   15.6400    4.8463    0.0000 O   0  0
   13.0407    4.8422    0.0000 C   0  0
   13.0407    6.3422    0.0000 C   0  0
   11.7417    7.0922    0.0000 C   0  0
   10.4427    6.3422    0.0000 C   0  0
   10.4427    4.8422    0.0000 C   0  0
    9.3284    3.8392    0.0000 C   0  0
    9.9385    2.4689    0.0000 N   0  0
   11.4303    2.6257    0.0000 N   0  0
   11.7417    4.0922    0.0000 C   0  0
    9.1881    1.1692    0.0000 C   0  0
    7.6973    1.0576    0.0000 C   0  0
    7.0471   -0.2942    0.0000 C   0  0
    7.8928   -1.5331    0.0000 C   0  0
    9.3885   -1.4202    0.0000 C   0  0
   10.0386   -0.0684    0.0000 C   0  0
    7.2423   -2.8856    0.0000 C   0  0  2  0  0  0
    5.7467   -3.0009    0.0000 C   0  0
    5.0987   -4.3538    0.0000 C   0  0
    5.9463   -5.5913    0.0000 C   0  0
    7.4419   -5.4761    0.0000 N   0  0
    8.0899   -4.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 19  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 27  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16461

> <plate>
PLATE 005

> <well>
H9

> <supplier_cmpd_name>
Niraparib tosylate

> <ctcr_id>
11626

> <supplier_cmpd_id>
T6892

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.NC(=O)c1cccc2cn(nc12)c1ccc(cc1)[C@@H]1CCCNC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{1038915-73-9,1038915739,"MK-4827 tosylate","MK4827 tosylate","Niraparib tosylate","MK-4827 (tosylate)","MK4827 (tosylate)",UNII-75KE12AY9U,UNII75KE12AY9U,"Niraparib (tosylate)",75KE12AY9U,"MK-4827(Ni
raparib) tosylate","MK4827(Niraparib) tosylate","1038915-73-9 (tosylate)","1038915739 (tosylate)","MK 4827 tosylate","Niraparib (MK-4827) tosylate","Niraparib (MK4827) tosylate",Nir,T6892}

> <pdid>
PD012925

> <targets>
{PARP1,PARP2,Apoptosis,PARP}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{78357761}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15  9  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16462

> <plate>
PLATE 005

> <well>
H10

> <supplier_cmpd_name>
UPF 1069

> <ctcr_id>
1122

> <supplier_cmpd_id>
T6181

> <smiles>
O=C(COc1cccc2C(=O)NC=Cc12)c3ccccc3

> <pd_targets>
{PARP1,PARP14,PARP3,PARP2,PARP10,TNKS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"DNA Repair","Signal Transduction","Infectious disease","Base Excision Repair","Intracellular signaling by second messengers","Influenza Infection","SARS-CoV Infections","Resolution of Abasic
 Sites (AP sites)","PIP3 activates AKT signaling","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","PTEN Regulation","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","Maturation of nucleoprotein"}

> <broad_targets>
{PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"UPF 1069",1048371-03-4,1048371034,UPF-1069,UPF1069,5-Phenacyloxy-2H-isoquinolin-1-one,5Phenacyloxy2Hisoquinolin1one,5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one,5(2Oxo2phenylethoxy)isoquinolin1(2H)
one,CHEMBL4089840,SCHEMBL18548812,AOB5210,DTXSID40648425,EX-A287,EXA287,HMS3414B17,HMS3653L04,HMS3678B17,BCP27998,2785AH,BDBM50232347,T6181,S8038}

> <pdid>
PD010471

> <targets>
{PARP}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{25015515}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 N   0  0
   -2.5925   -6.0081    0.0000 N   0  0
   -2.5879   -7.5089    0.0000 C   0  0
   -3.8832   -8.2655    0.0000 C   0  0
   -3.8756   -9.7655    0.0000 C   0  0
   -2.5728  -10.5090    0.0000 C   0  0
   -1.2775   -9.7524    0.0000 C   0  0
   -1.2851   -8.2524    0.0000 C   0  0
    0.0275  -10.4936    0.0000 C   0  0
    1.3224   -9.7348    0.0000 S   0  0
    2.6267  -10.4755    0.0000 O   0  0
    1.3122   -8.2348    0.0000 O   0  0
    2.6162   -8.9758    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16463

> <plate>
PLATE 005

> <well>
H11

> <supplier_cmpd_name>
LDC000067

> <ctcr_id>
11627

> <supplier_cmpd_id>
T6563

> <smiles>
COc1ccccc1c1cc(ncn1)Nc1cccc(c1)CS(=O)(=O)N

> <pd_targets>
{CDK5,CDK5R1,CCNT1,CDK9,CCND1,CDK4,CCNB1,CDK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LDC000067,1073485-20-7,1073485207,(3-((6-(2-methoxyphenyl)pyrimidin-4-yl)amino)phenyl)methanesulfonamide,(3((6(2methoxyphenyl)pyrimidin4yl)amino)phenyl)methanesulfonamide,LDC067,CHEMBL3263773,(3-(6-(
2-Methoxyphenyl)pyrimidin-4-ylamino)phenyl)methanesulfonamide,(3(6(2Methoxyphenyl)pyrimidin4ylamino)phenyl)methanesulfonamide,3-((6-(2-Methoxyphenyl)-4-pyrimidinyl)amino)benzenemethanesul,3((6(2Methox
yphenyl)4pyrimidinyl)amino)benzenemethanesul,T6563}

> <pdid>
PD010305

> <targets>
{CDK,CDK1,CDK2,CDK4,CDK6,CDK9}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{25104564}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    8.5595   -0.4229    0.0000 C   0  0
    7.5286    0.6667    0.0000 C   0  0
    6.0527    0.4836    0.0000 C   0  0
    5.3906    1.8153    0.0000 S   0  0
    6.4740    2.8527    0.0000 C   0  0
    7.7954    2.1428    0.0000 N   0  0
    6.2715    4.3397    0.0000 C   0  0
    4.9339    5.0074    0.0000 C   0  0
    4.8439    6.5047    0.0000 N   0  0
    6.0956    7.3313    0.0000 C   0  0
    7.4373    6.6606    0.0000 C   0  0
    7.5273    5.1633    0.0000 C   0  0
    5.3397   -0.8371    0.0000 C   0  0
    6.1269   -2.1139    0.0000 O   0  0
    3.8395   -0.8809    0.0000 N   0  0
    3.1265   -2.2016    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    0.4164    3.9144    0.0000 C   0  0
   -0.1953    5.2849    0.0000 N   0  0
    0.6827    6.5011    0.0000 C   0  0
    0.0685    7.8696    0.0000 C   0  0
   -1.4238    8.0219    0.0000 O   0  0
   -2.3018    6.8058    0.0000 C   0  0
   -1.6876    5.4373    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  2  0
 29 22  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16464

> <plate>
PLATE 006

> <well>
A2

> <supplier_cmpd_name>
SRT2104

> <ctcr_id>
11628

> <supplier_cmpd_id>
T6679

> <smiles>
Cc1c(sc(n1)c1cnccc1)C(=O)Nc1ccccc1c1cn2c(csc2n1)CN1CCOCC1

> <pd_targets>
{SIRT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","Regulation of FOXO transcriptional activity by acetylation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT activator"}

> <synonyms>
{1093403-33-8,1093403338,SRT2104,"sirtuin modulator",SRT-2104,"SRT2104 (GSK2245840)","SRT 2104",GSK2245840,UNII-4521NR0J09,UNII4521NR0J09,4521NR0J09,C26H24N6O2S2,SCHEMBL964014,GTPL9515,CHEMBL4297436,D
TXSID00648729,BCP17468,EX-A1287,EXA1287,4043AH,"compound 4 (Ng et al., 2013)",s779,T6679}

> <pdid>
PD012608

> <targets>
{SIRT1,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{25108829}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.4903   -8.2457    0.0000 C   0  0
    5.1926   -7.4935    0.0000 C   0  0
    5.1956   -5.9927    0.0000 C   0  0
    3.8979   -5.2404    0.0000 O   0  0
    6.4964   -5.2441    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    3.8918   -8.2421    0.0000 C   0  0
    3.8865   -9.7421    0.0000 C   0  0
    2.5849  -10.4876    0.0000 C   0  0
    1.2885   -9.7332    0.0000 C   0  0
    1.2936   -8.2332    0.0000 C   0  0
    2.5952   -7.4877    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 18  1  0
 10 24  2  0
 24  6  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16465

> <plate>
PLATE 006

> <well>
A3

> <supplier_cmpd_name>
Salermide

> <ctcr_id>
8256

> <supplier_cmpd_id>
T3953

> <smiles>
CC(C(=O)Nc1cccc(N\C=C\2/C(=O)C=Cc3ccccc23)c1)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1105698154,1105698_15_4,"1105698 15 4",CHEMBL597845,N-(3-((2-oxo-1-naphthalenylidene)methylamino)phenyl)-2-phenylpropanamide,N(3((2oxo1naphthalenylidene)methylamino)phenyl)2phenylpropanamide,N_(3_((2
_oxo_1_naphthalenylidene)methylamino)phenyl)_2_phenylpropanamide,"N (3 ((2 oxo 1 naphthalenylidene)methylamino)phenyl) 2 phenylpropanamide",Salemide,SCHEMBL8103931,"Salermide, >=98 (HPLC)",SCHEMBL1644
5054,CHEBI:94426,AOB5646,DTXSID70693943,HMS3648G04,BCP19469,EX-A1238,EXA1238,EX_A1238,"EX A1238",2029AH,BDBM5030,13178,salermide}

> <pdid>
PD065022

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135659046}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.5025    0.7576    0.0000 C   0  0
    5.2048    1.5099    0.0000 O   0  0
    7.8026    1.5057    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 O   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 23 17  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 15 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16466

> <plate>
PLATE 006

> <well>
A4

> <supplier_cmpd_name>
AZD6482

> <ctcr_id>
1683

> <supplier_cmpd_id>
T6087

> <smiles>
CC(Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C

> <pd_targets>
{PIK3CB,PIK3CG,PIK3CD,PIK3CA,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System",Disease,"Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Cytokine Signaling in Immune system","Diseases of signal transduction by grow
th factor receptors and second messengers","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by Interleukins","Signaling by FGFR in disease","Insulin receptor signalling cascade","P
I Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FGFR1 in disease","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signalin
g","FGFR1 mutant receptor activation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{663620-70-0,663620700,"(Rac)-AZD 6482","(Rac)AZD 6482",(Rac)-KIN-193,(Rac)KIN193,AZD-6482,AZD6482,SCHEMBL825695,CHEMBL2133638,HMS3265K07,HMS3265K08,HMS3265L07,HMS3265L08,HMS3654B12,HMS3750G11,BCP0226
3,CS-M0111,CSM0111,AKOS032947289,4-dodecylbenzyltrimethylammoniumchloride,4dodecylbenzyltrimethylammoniumchloride,NCGC00389715-01,NCGC0038971501,CS-14179,CS14179,DA-,DA,T6087,S1462}

> <pdid>
PD003410

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{10364098}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    7.4223   -2.8043    0.0000 O   0  0
    6.4202   -1.6882    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    6.3495    2.2805    0.0000 N   0  0
    7.8167    2.5927    0.0000 C   0  0
    8.2800    4.0194    0.0000 C   0  0
    7.2761    5.1339    0.0000 O   0  0
    5.8089    4.8218    0.0000 C   0  0
    5.3456    3.3952    0.0000 C   0  0
    4.4160    0.5441    0.0000 O   0  0
    3.9504   -0.8818    0.0000 C   0  0
    4.9525   -1.9980    0.0000 C   0  0
    4.2013   -3.2954    0.0000 S   0  0
    2.7345   -2.9814    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16467

> <plate>
PLATE 006

> <well>
A5

> <supplier_cmpd_name>
SF2523

> <ctcr_id>
11630

> <supplier_cmpd_id>
T3986

> <smiles>
O=c1cc(N2CCOCC2)oc2c1scc2c1ccc2OCCOc2c1

> <pd_targets>
{PIK3CA,PIK3CD,PIK3R1,PIM1,PIK3CG,PIK3R2,MTOR,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","CAMK protein kinase group","Atypical protein kinase group","CAMK protein kinase PIM family","Atypical protein kinase PIKK family","Atypical protein kinase 
FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Lipid modifying kinases","Phosphatidylinositol kinases","CAMK: Calcium/calmodulin-dependent protein kinases",Atypical,Phosphatidylinosit
ol-4,"5-bisphosphate 3-kinase family","PIM family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Im
mune system","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by Interleukins","FLT3 signaling in disease","P
hospholipid metabolism","Signaling by Insulin receptor","Generic Transcription Pathway","Signaling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FLT3 ITD and TK
D mutants","PI Metabolism","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","STAT5 activation downstre
am of FLT3 ITD mutants","Synthesis of PIPs at the plasma membrane","IRS-mediated signalling","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of T
P53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SF2523,1174428-47-7,1174428477,SF-2523,CHEMBL2322228,SCHEMBL2850172,"SF2523 pound>>SF 2523",BCP25252,EX-A1381,EXA1381,BDBM50427453,NSC791024,s8589,AKOS032960486,ZINC101661736,CCG-268310,CCG268310,CS-
6474,CS6474,NSC-791024,SB18840,SF2523?,AC-31531,AC31531,BS-14591,BS14591,HY-101146,HY101146,82V,T3986}

> <pdid>
PD060806

> <targets>
{PI3K,DNA-PK,"Epigenetic Reader Domain",mTOR,BRD4,PI3K¦Á,PI3K¦Ã}

> <classes>
{"DNA Damage/DNA Repair",Chromatin/Epigenetic,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{44180156}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    5.1978   -4.5012    0.0000 O   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1880    3.7544    0.0000 C   0  0
   -2.6518    5.1810    0.0000 C   0  0
   -1.6483    6.2959    0.0000 C   0  0
   -0.1810    5.9844    0.0000 C   0  0
    0.2828    4.5579    0.0000 C   0  0
   -0.7207    3.4429    0.0000 C   0  0
   -4.6589    2.9478    0.0000 N   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6864    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9670   11.1974    0.0000 C   0  0
   -4.0400    9.4552    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4985   -2.2516    0.0000 N   0  0
    7.7983   -3.0020    0.0000 C   0  0
    9.0978   -2.2529    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  8  1  0
 31 32  2  0
 32  5  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16468

> <plate>
PLATE 006

> <well>
A6

> <supplier_cmpd_name>
BI-847325

> <ctcr_id>
11631

> <supplier_cmpd_id>
T6785

> <smiles>
C(=O)(C#Cc1ccc2/C(=C(\c3ccccc3)/Nc3ccc(cc3)CN(C)C)/C(=O)Nc2c1)NCC

> <pd_targets>
{AURKB-B,MAP2K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","STE protein kinase group","Other protein kinase AUR family","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{AURKA,AURKB,AURKC,MAP2K1,MAP2K2}

> <broad_moa>
{"Aurora kinase inhibitor","MEK inhibitor"}

> <synonyms>
{I84732,1207293-36-4,1207293364,BI-847325,BI847325,hylpropiolamide,"BI 847325",5U5,SCHEMBL4081822,CHEMBL3699142,CHEMBL4303500,SCHEMBL10326049,BDBM142744,BCP15994,EX-A1727,EXA1727,NSC799360,s7843,AKOS0
30238788,ZINC143989489,ZINC143989696,ACN-037512,ACN037512,CCG-269395,CCG269395,CS-6291,CS6291,NSC-799360,SB2,T6785}

> <pdid>
PD017275

> <targets>
{MEK,"Aurora Kinase","Aurora A (Human)","Aurora B (Xenopus laevis)","Aurora C (Human)",MEK1,MEK2,Apoptosis}

> <classes>
{Cell Cycle/Checkpoint,MAPK,Chromatin/Epigenetic,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway}

> <pubchem_cids>
{135567102}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    1.6199   -3.9799    0.0000 C   0  0
    2.7390   -2.9810    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9492   -0.8772    0.0000 N   0  0
    4.9546   -1.9903    0.0000 C   0  0
    4.2067   -3.2906    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 F   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    6.4995    3.7443    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  7  3  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 12 21  1  0
  8 22  1  6
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16469

> <plate>
PLATE 006

> <well>
A7

> <supplier_cmpd_name>
Talazoparib

> <ctcr_id>
11632

> <supplier_cmpd_id>
T6253

> <smiles>
Cn1c(ncn1)[C@@H]1[C@H](N=c2cc(cc3c2c1[nH][nH]c3=O)F)c1ccc(cc1)F

> <pd_targets>
{PARP1,PARP2}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"DNA Repair","Infectious disease","Base Excision Repair","Influenza Infection","Resolution of Abasic Sites (AP sites)","Influenza Viral RNA Transcription and Replication","Resolution of AP si
tes via the multiple-nucleotide patch replacement pathway","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Talazoparib,1207456-01-6,1207456016,BMN-673,BMN673,"BMN 673",Talzenna,"Talazoparib (BMN 673)",UNII-9QHX048FRV,UNII9QHX048FRV,LT-673,LT673,9QHX048FRV,CHEMBL3137320,"1207456-01-6 (free base)","12074560
16 (free base)","BMN-673 8R,9S","BMN673 8R,9S",1207456-00-5,1207456005,"Talazoparib (USAN:INN)",4pjt,2YQ,Talazoparib(BMN-673),Talazoparib(BMN673),T6253}

> <pdid>
PD036148

> <targets>
{PARP}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135565082}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16470

> <plate>
PLATE 006

> <well>
A8

> <supplier_cmpd_name>
Gemcitabine HCl

> <ctcr_id>
2701

> <supplier_cmpd_id>
T6069

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F

> <pd_targets>
{REP,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B,TYMS,CMPK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","1.17.4.1 Ribonucleoside-diphosphate reductases","2.1.1.- Methyltransferases","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Metabolism of nucleotides","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphospha
tes","SARS-CoV-1 Infection","G1/S Transition","SARS-CoV-1 Genome Replication and Transcription","G1/S-Specific Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CMPK1,RRM1,RRM2,TYMS}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{gemcitabine,95058-81-4,95058814,"2'-Deoxy-2',2'-difluorocytidine","2'Deoxy2',2'difluorocytidine","2',2'-Difluorodeoxycytidine","2',2'Difluorodeoxycytidine","Gemcitabine HCl",dFdC,"GEMCITABINE HYDROCH
LORIDE","Cytidine, 2'-deoxy-2',2'-difluoro-","Cytidine, 2'deoxy2',2'difluoro","Gemcitabine free base",UNII-B76N6SBZ8R,UNIIB76N6SBZ8R,103882-84-4,103882844,LY188011,2',2'-,T0251,T6069,S1714,Prestw-1266
,Gemcitabine,Gemcitabine}

> <pdid>
PD003524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60750}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 N   0  0
   -1.2942   -8.2509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
   -1.2919   -9.7516    0.0000 C   0  0
   -2.5026  -10.6153    0.0000 N   0  0
   -2.0346  -12.0404    0.0000 C   0  0
   -0.5346  -12.0357    0.0000 N   0  0
   -0.0756  -10.6076    0.0000 N   0  0
   -3.8971   -5.2551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 15 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16471

> <plate>
PLATE 006

> <well>
A9

> <supplier_cmpd_name>
CC-115

> <ctcr_id>
11633

> <supplier_cmpd_id>
T3541

> <smiles>
CCN1C(=O)CNc2ncc(nc12)c1c(nc(cc1)c1ncn[nH]1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{C11,cc-115,cc115,1228013-15-7,1228013157,CC115,UNII-FII75TFH5L,UNIIFII75TFH5L,FII75TFH5L,CHEMBL3586573,"1228013-15-7 (free base)","1228013157 (free base)","CC 115",SCHEMBL135765,SCHEMBL14877034,BCP16
702,EX-A3190,EXA3190,BDBM50093082,MFCD29036965,NSC793151,s7891,AKOS030526334,ZINC113191351,CCG-267869,CCG267869,CS-4561,CS4561,DB12740,T3541,CC-115}

> <pdid>

> <targets>
{DNA-PK,mTOR,PI3K¦Á}

> <classes>
{"DNA Damage/DNA Repair","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{58298318}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    8.5691   -9.6077    0.0000 O   0  0
    9.3169   -8.3073    0.0000 C   0  0
   10.8177   -8.3052    0.0000 N   0  0
   11.5704   -9.6026    0.0000 O   0  0
    8.5637   -7.0091    0.0000 C   0  0
    7.0629   -7.0113    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 Cl  0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6923   -4.0811    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16472

> <plate>
PLATE 006

> <well>
A10

> <supplier_cmpd_name>
Minomustine

> <ctcr_id>
11634

> <supplier_cmpd_id>
T3516

> <smiles>
O=C(NO)CCCCCCc1nc2cc(N(CCCl)CCCl)ccc2n1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{EDO-S101,EDOS101,Tinostamustine,1236199-60-2,1236199602,"Tinostamustine free base",UNII-29DKI2H2NY,UNII29DKI2H2NY,Tinostamustine(EDO-S101),Tinostamustine(EDOS101),29DKI2H2NY,"EDO-S 101","EDOS 101",ED
O-S-101,"1236199-60-2 (free base)","1236199602 (free base)",Minomustine,"Tinostamustine (USAN)","Tinostamustine (USAN/INN)",SCHEMBL7915449,T3516}

> <pdid>
PD064856

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC6,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{46836227}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5933   -4.5058    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8082   -4.6653    0.0000 C   0  0
   -6.2996   -4.8255    0.0000 F   0  0
   -3.9242   -5.8772    0.0000 F   0  0
   -5.4155   -6.0369    0.0000 F   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.3241   -7.4920    0.0000 C   0  0
    6.7907   -7.8069    0.0000 O   0  0
    7.5434   -6.5094    0.0000 C   0  0
    6.5420   -5.3926    0.0000 N   0  0
    9.0362   -6.3556    0.0000 C   0  0
   10.0005   -7.4981    0.0000 C   0  0
   11.4768   -7.2325    0.0000 C   0  0
   11.9850   -5.8212    0.0000 C   0  0
   11.0168   -4.6755    0.0000 C   0  0
    9.5405   -4.9411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16473

> <plate>
PLATE 006

> <well>
A11

> <supplier_cmpd_name>
TMP 195

> <ctcr_id>
11635

> <supplier_cmpd_id>
T3983

> <smiles>
CC(C)(CNC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F)c1coc(n1)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TMP195,1314891-22-9,1314891229,"TFMO 2",TMP-195,"TMP 195",SCHEMBL2226518,"TMP 195;TMP-195","TMP 195;TMP195",BCP24720,EX-A2571,EXA2571,s8502,ZINC95828733,AKOS030632667,CCG-269295,CCG269295,NCGC0038671
2-01,NCGC0038671201,AK685264,BS-15059,BS15059,HY-18361,HY18361,A14326,T3983}

> <pdid>
PD016549

> <targets>
{HDAC4,HDAC5,HDAC7,HDAC9}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{67324851}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 N   0  0
   -5.1981   -1.5045    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -7.7984   -1.5068    0.0000 C   0  0
   -9.0975   -0.7568    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4995    0.7433    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -0.0875   -6.1121    0.0000 C   0  0
    1.3802   -5.8023    0.0000 C   0  0
    2.3823   -6.9185    0.0000 C   0  0
    1.9167   -8.3444    0.0000 C   0  0
    0.4491   -8.6542    0.0000 C   0  0
   -0.5530   -7.5380    0.0000 C   0  0
   -2.0522   -7.5361    0.0000 N   0  0
   -2.5137   -6.1089    0.0000 C   0  0
   -3.9369   -5.6349    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16474

> <plate>
PLATE 006

> <well>
B2

> <supplier_cmpd_name>
ML240

> <ctcr_id>
11636

> <supplier_cmpd_id>
T3535

> <smiles>
COc1cccc2c1nc(nc2NCc1ccccc1)n1c2ccccc2nc1N

> <pd_targets>
{VCP}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","Endoplasmic reticular retrotranslocon family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML240,1346527-98-7,1346527987,"ML 240",ML-240,KUC107871N,MLS003568129,CHEMBL3746912,CID-49830258,CID49830258,SMR002239184,2-(2-amino-1H-benzo(d)imidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine,2(2
amino1Hbenzo(d)imidazol1yl)Nbenzyl8methoxyquinazolin4amine,2-(2-aminobenzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine,2(2aminobenzimidazol1yl)Nbenzyl8methoxyquinazolin4amine,"2nd batch",T3535}

> <pdid>
PD015914

> <targets>
{P97,p97}

> <classes>
{Ubiquitination,Cell Cycle/DNA Damage}

> <pubchem_cids>
{49830258}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8939   -3.7568    0.0000 C   0  0
    3.8941   -5.2568    0.0000 C   0  0
    5.1932   -6.0067    0.0000 C   0  0
    6.4922   -5.2566    0.0000 C   0  0
    6.4921   -3.7566    0.0000 C   0  0
    5.1930   -3.0067    0.0000 C   0  0
    1.9585   -4.2353    0.0000 C   0  0
    1.2106   -2.9351    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
 19 20  1  0
 20  1  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16475

> <plate>
PLATE 006

> <well>
B3

> <supplier_cmpd_name>
ACY-738

> <ctcr_id>
11637

> <supplier_cmpd_id>
T3509

> <smiles>
C1(Nc2ncc(cn2)C(=O)NO)(c2ccccc2)CC1

> <pd_targets>
{HDAC3,HDAC6,HDAC1,HDAC2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Regulation of TP53 A
ctivity","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylati
on"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CY73,ACY-738,ACY738,1375465-91-0,1375465910,N-hydroxy-2-((1-phenylcyclopropyl)amino)-5-pyrimidinecarboxamide,Nhydroxy2((1phenylcyclopropyl)amino)5pyrimidinecarboxamide,N-hydroxy-2-((1-phenylcycloprop
yl)amino)pyrimidine-5-carboxamide,Nhydroxy2((1phenylcyclopropyl)amino)pyrimidine5carboxamide,"5-Pyrimidinecarboxamide, N-hydroxy-2-((1-phenylcyclopropyl)amino)-","5Pyrimidinecarboxamide, Nhydroxy2((1p
henylcyclopropyl)amino)",N-Hydroxy-2-((1-phen,NHydroxy2((1phen,T3509}

> <pdid>
PD056982

> <targets>
{HDAC6}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{57381425}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6997    0.7409    0.0000 C   0  0
  -11.7023   -0.7591    0.0000 O   0  0
  -12.9984    1.4931    0.0000 N   0  0
  -14.2990    0.7457    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16477

> <plate>
PLATE 006

> <well>
B5

> <supplier_cmpd_name>
BRD73954

> <ctcr_id>
11638

> <supplier_cmpd_id>
T6421

> <smiles>
c1ccc(cc1)CCNC(=O)c1cc(ccc1)C(=O)NO

> <pd_targets>
{HDAC3,HDAC7,HDAC8,HDAC6,HDAC1,HDAC10,HDAC11,HDAC2,HDAC4,HDAC5,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Cell Cycle","Gene expression (Transcription)","Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase 
II Transcription","Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","M Phase","Generic Transcription Pathway","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST D
omain Mutants in Cancer","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Constitutive Signalin
g by NOTCH1 HD+PEST Domain Mutants","Mitotic Anaphase","RUNX2 regulates bone development","Regulation of TP53 Activity","Loss of MECP2 binding ability to the NCoR/SMRT complex","Separation of Sister C
hromatids","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BRD73954,1440209-96-0,1440209960,BRD-73954,"N1-hydroxy-N3-(2-phenylethyl)-1,3-benzenedicarboxamide","N1hydroxyN3(2phenylethyl)1,3benzenedicarboxamide",CHEMBL2381517,"BRD 73954",N1-hydroxy-N3-phenethy
lisophthalamide,N1hydroxyN3phenethylisophthalamide,SCHEMBL17549783,"3-N-hydroxy-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide","3Nhydroxy1N(2phenylethyl)benzene1,3dicarboxamide",AOB4639,EX-A665,EXA665,
BC,T6421}

> <pdid>
PD012420

> <targets>
{HDAC2,HDAC4,HDAC6,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{71680913}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4914   -0.7554    0.0000 C   0  0
   -5.1893   -1.5017    0.0000 C   0  0
   -3.8879   -2.2475    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  0
  -15.5902    6.0086    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34  6  1  0
 34 35  2  0
 35  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16478

> <plate>
PLATE 006

> <well>
B6

> <supplier_cmpd_name>
Pralatrexate

> <ctcr_id>
1418

> <supplier_cmpd_id>
T6120

> <smiles>
Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1

> <pd_targets>
{DHFR,FOLR1,SLC19A1,SLC46A1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Oxidoreductase,"Electrochemical transporter",Transferase,"SLC superfamily of solute carriers","SLC19 family of vitamin transporters","SLC46 family of folate tra
nsporters"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","2.1.1.- Methyltransferases","SLC19 family of vitamin transporters","SLC46 family of folate transporters"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins",Metabolism,Mitotic,"Post-translational protein modification","Metabolism of vitamins and cofactors","Mitotic G1 phase and G1/S transition","Asparagine N-linked g
lycosylation","Metabolism of water-soluble vitamins and cofactors","G1/S Transition","Transport to the Golgi and subsequent modification","Metabolism of folate and pterines","G1/S-Specific Transcripti
on","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{Pralatrexate,146464-95-1,146464951,Folotyn,10-Propargyl-10-deazaaminopterin,10Propargyl10deazaaminopterin,Pralatrexate(Folotyn),"HSDB 7786",PDX,CHEBI:71223,"146464-95-1 (racemic)","146464951 (racemic
)",NCGC00242596-01,NCGC0024259601,"N-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoyl)-L-glutamic acid","N(4(1(2,4diaminopteridin6yl)pent4yn2yl)benzoyl)Lglutamic acid","Folotyn (",T6120,754230,"
NSC 754230",pralatrexate}

> <pdid>
PD004103

> <targets>
{Antifolate,Apoptosis}

> <classes>
{Anti-metabolite,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{148121}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5987   -1.5004    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 C   0  0
    4.9525   -1.9980    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    7.4252   -2.8029    0.0000 C   0  0
    8.8924   -2.4910    0.0000 O   0  0
    6.9621   -4.2296    0.0000 N   0  0
    1.6125   -3.9769    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9  4  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 16  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16479

> <plate>
PLATE 006

> <well>
B7

> <supplier_cmpd_name>
CB-5083

> <ctcr_id>
11639

> <supplier_cmpd_id>
T6796

> <smiles>
n1(c(cc2c(cccc12)C(=O)N)C)c1nc2c(c(n1)NCc1ccccc1)COCC2

> <pd_targets>
{VCP,PRKDC}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter",Kinase,"Endoplasmic reticular retrotranslocon family","Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","SARS-CoV Infections","Cytosolic sensors of pathogen-associated DNA","SARS-CoV-1 Infection","STING mediated induction of host immun
e responses","Attachment and Entry","IRF3-mediated induction of type I IFN"}

> <broad_targets>
{VCP}

> <broad_moa>
{"valosin-containing protein inhibitor"}

> <synonyms>
{B508,CB-5083,CB5083,1542705-92-9,1542705929,"CB 5083",UNII-591IV6UL6J,UNII591IV6UL6J,591IV6UL6J,JDP,CHEMBL3747513,SCHEMBL15421452,EX-A773,EXA773,HMS3873E13,BCP23807,BDBM50500325,MFCD28963914,NSC78610
0,AKOS025396184,ZINC208076131,CCG-268805,CCG268805,CS-5405,CS5405,NSC-786100,NCGC00481317-01,NCGC0048131701,NCGC004813,T6796}

> <pdid>
PD017049

> <targets>
{p97}

> <classes>
{Ubiquitination,Cell Cycle/DNA Damage}

> <pubchem_cids>
{73051434}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2636    2.2496    0.0000 O   0  0
   -2.5801   -0.0303    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    3.8749  -12.7567    0.0000 Cl  0  0
    5.1817  -10.5112    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15  8  1  0
  7 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16480

> <plate>
PLATE 006

> <well>
B8

> <supplier_cmpd_name>
ML264

> <ctcr_id>
11640

> <supplier_cmpd_id>
T6894

> <smiles>
O=C(NCC(=O)N(C1CCS(=O)(=O)CC1)C)/C=C/c1cccc(Cl)c1

> <pd_targets>
{KLF5}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Transcriptional regulation of granulopoiesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML264,1550008-55-3,1550008553,ML-264,CID-51003603,CID51003603,MLS003874889,CHEMBL4462423,SCHEMBL15605936,SCHEMBL17045845,BCP17456,EX-A2341,EXA2341,NSC761184,s8196,ZINC198362743,CCG-268467,CCG268467,C
S-5628,CS5628,NSC-761184,BS-15241,BS15241,HY-19994,HY19994,"ML264, >=98 (HPLC)",SMR002531696,EC-000.2557,EC000.2557,SR-030000,SR030000,T6894}

> <pdid>
PD015893

> <targets>
{KLF5}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{51003603}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    7.5987    0.7186    0.0000 H   0  3
    5.0987    0.7186    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 N   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 C   0  0
   -9.0971    0.7229    0.0000 C   0  0
  -10.4014    1.4638    0.0000 C   0  0
  -11.6952    0.7049    0.0000 C   0  0
  -11.6848   -0.7951    0.0000 C   0  0
  -12.9786   -1.5541    0.0000 C   0  0
  -10.3806   -1.5361    0.0000 C   0  0
   -9.0868   -0.7771    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 15 24  1  0
 24 11  1  0
 24 25  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16481

> <plate>
PLATE 006

> <well>
B9

> <supplier_cmpd_name>
NSC632839

> <ctcr_id>
628

> <supplier_cmpd_id>
T3951

> <smiles>
[H+].[Cl-].Cc1ccc(cc1)\C=C2/CNC\C(=C/c3ccc(C)cc3)C2=O

> <pd_targets>
{RORC,KMT2A,MEN1,FTL}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator","Unclassified protein","Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nucle
ar hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Vesicle-mediated transport","RNA Polymerase II Transcription","Membrane Trafficking","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Transcri
ptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{SENP2,USP1,USP2,USP7}

> <broad_moa>
{"ubiquitin specific protease inhibitor"}

> <synonyms>
{NSC632839,157654-67-6,"NSC 632839 hydrochloride",NSC-632839,"Nsc 632839","NSC-632839 hydrochloride","3,5-BIS((4-METHYLPHENYL)METHYLENE)-4-PIPERIDONE HYDROCHLORIDE","157654-67-6 (HCl)",MLS002701647,C2
1H21NO.ClH,"(3E,5E)-3,5-bis((4-methylphenyl)methylidene)piperidin-4-one;hydrochloride",CHEMBL1990474,DTXSID10417701,AMY19345,BCP28077,EX-A4187,2599AH,s4922,AKOS024457219,CS-6014,BS-15510,HY-100708,"NS
C 632839, >=98 (HPLC)",J-009433,"3,5-bis((E)-4-methylbenzylidene)piperidin-4-one hydrochloride","4-Piperidione,3,5-bis((4-methylphenyl)methylene) hydrochloride","4-Piperidinone,5-bis((4-methylphenyl)m
ethylene)-, hydrochloride","4-Piperidinone, 3,5-bis((4-methylphenyl)methylene)-, hydrochloride (1:1)",2647,"NSC 632839","4-Piperidinone, 3,5-bis((4-methylphenyl)methylene)-, hydrochloride"}

> <pdid>
PD003340

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351362}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
   11.6769   -9.7719    0.0000 C   0  0
   11.6793   -8.2719    0.0000 C   0  0  2  0  0  0
   10.3815   -7.5198    0.0000 C   0  0
   10.3837   -6.0198    0.0000 N   0  0
    9.0864   -5.2653    0.0000 C   0  0
    7.7850   -6.0111    0.0000 N   0  0
    6.4884   -5.2570    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    7.7993   -1.5112    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
   11.6841   -5.2719    0.0000 C   0  0
   12.9819   -6.0239    0.0000 C   0  0  2  0  0  0
   14.2821   -5.2760    0.0000 C   0  0
   12.9795   -7.5239    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 17  2  0
 22 23  1  0
 23 13  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
  8 26  1  0
 26 27  1  0
 26 28  2  0
 28  5  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16482

> <plate>
PLATE 006

> <well>
B10

> <supplier_cmpd_name>
AZ6102

> <ctcr_id>
11642

> <supplier_cmpd_id>
T6768

> <smiles>
C[C@@H]1CN(c2ncc(c3ccc(c4nc(=O)c5ccn(C)c5[nH]4)cc3)c(C)c2)C[C@H](C)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZ6102,1645286-75-4,1645286754,AZ-6102,CHEMBL4101890,"AZ 6102",SCHEMBL20956858,BCP16242,EX-A2329,EXA2329,BDBM50232346,s7767,AKOS027470286,ZINC230478986,ACN-052939,ACN052939,CCG-268985,CCG268985,CS-56
10,CS5610,SB17458,"AZ 6102;AZ-6102","AZ 6102;AZ6102",AC-31438,AC31438,BS-16114,BS16114,HY-12975,HY12975,J3.659.362H,T6768}

> <pdid>

> <targets>
{TNKS1,TNKS2,PARP}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{135905416}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16483

> <plate>
PLATE 006

> <well>
B11

> <supplier_cmpd_name>
Compound 401

> <ctcr_id>
3616

> <supplier_cmpd_id>
T3586

> <smiles>
O=C1C=C(N=C2N1C=Cc3ccccc23)N4CCOCC4

> <pd_targets>
{PRKDC,MTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Innate Immune System","RNA Polymerase II Transcription","Cytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway","STING mediat
ed induction of host immune responses","Transcriptional Regulation by TP53","IRF3-mediated induction of type I IFN","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regul
ation of TP53 Degradation"}

> <broad_targets>
{MTOR,PRKDC}

> <broad_moa>
{"DNA dependent protein kinase inhibitor"}

> <synonyms>
{"Compound 401",168425-64-7,168425647,"2-morpholino-4H-pyrimido(2,1-a)isoquinolin-4-one","2morpholino4Hpyrimido(2,1a)isoquinolin4one","2-(morpholin-4-yl)pyrimido(2,1-a)isoquinolin-4-one","2(morpholin4
yl)pyrimido(2,1a)isoquinolin4one","2-(4-MORPHOLINYL)-4H-PYRIMIDO(2,1-A)ISOQUINOLIN-4-ONE","2(4MORPHOLINYL)4HPYRIMIDO(2,1A)ISOQUINOLIN4ONE",CHEMBL179242,4H-Pyrimido(2,4HPyrimido(2,1-a)isoquinolin-4-one
,1a)isoquinolin4one,2-(4-morph,2(4morph,T3586,3271,"EMD 234501",234501,"COMPOUND 401"}

> <pdid>
PD015722

> <targets>
{DNA-PK,"Compound 401"}

> <classes>
{}

> <pubchem_cids>
{10039361}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
    8.8990    0.3712    0.0000 Na  0  3
    6.3990    0.3712    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -1.3071    3.7533    0.0000 C   0  0
   -1.3090    5.2533    0.0000 C   0  0
   -0.0109    6.0050    0.0000 C   0  0
   -0.0159    7.5058    0.0000 O   0  0
   -1.3170    8.2523    0.0000 C   0  0
    1.2891    5.2567    0.0000 C   0  0
    2.5894    6.0061    0.0000 O   0  0
    3.8884    5.2559    0.0000 C   0  0
    1.2910    3.7567    0.0000 C   0  0
    2.5902    3.0053    0.0000 O   0  0
    2.5900    1.5053    0.0000 C   0  0
   -0.0070    3.0050    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -2.6016   -2.9971    0.0000 O   0  5
   -2.6044   -4.4969    0.0000 O   0  5
   -1.3070   -5.2494    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 11  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  CHG  4   1   1   2   1  27  -1  28  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16484

> <plate>
PLATE 006

> <well>
C2

> <supplier_cmpd_name>
Fosbretabulin Disodium

> <ctcr_id>
7555

> <supplier_cmpd_id>
T6272

> <smiles>
[Na+].[Na+].COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fosbretabulin disodium",168555-66-6,168555666,"Combretastatin A4 disodium phosphate",CA4DP,Zybrestat,UNII-702RHR475O,UNII702RHR475O,"Fosbretabulin (disodium)","Fosbretabulin Disodium Salt","Combreta
statin A4 Phosphate Disodium Salt","Fosbretabulin disodium (USAN)",Fosbret,T6272,S7204,"Fosbretabulin Disodium","Combretastatin A4"}

> <pdid>

> <targets>
{"Microtubule Associated"}

> <classes>
{}

> <pubchem_cids>
{6918309,56605008}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4969   -0.7591    0.0000 C   0  0
   -7.7948   -1.5109    0.0000 C   0  0
   -9.0949   -0.7628    0.0000 C   0  0
   -9.0971    0.7372    0.0000 C   0  0
   -7.7991    1.4891    0.0000 C   0  0
  -10.3964    1.4885    0.0000 C   0  0
  -11.6956    0.7389    0.0000 O   0  0
  -10.3964    2.9893    0.0000 N   0  0
  -11.6956    3.7405    0.0000 C   0  0
  -11.6978    5.2405    0.0000 C   0  0
  -12.9979    5.9887    0.0000 C   0  0
  -14.2959    5.2369    0.0000 C   0  0
  -14.2938    3.7369    0.0000 C   0  0
  -12.9937    2.9887    0.0000 C   0  0
  -15.5960    5.9851    0.0000 Br  0  0
   -5.1968   -1.5072    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 13 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16485

> <plate>
PLATE 006

> <well>
C3

> <supplier_cmpd_name>
RS-1

> <ctcr_id>
11643

> <supplier_cmpd_id>
T6972

> <smiles>
c1ccc(cc1)CNS(=O)(=O)c1c(ccc(c1)C(=O)Nc1ccc(cc1)Br)Br

> <pd_targets>
{MAPT,TP53}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Activa
tion of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Activation of AMPK downstream 
of NMDARs","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S,RS-1,RS1,312756-74-4,312756744,3-(benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide,3(benzylsulfamoyl)4bromoN(4bromophenyl)benzamide,4-Bromo-N-(4-bromophenyl)-3-(((phenylmethyl)amino)sulfonyl)ben
zamide,4BromoN(4bromophenyl)3(((phenylmethyl)amino)sulfonyl)benzamide,3-(N-Benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide,3(NBenzylsulfamoyl)4bromoN(4bromophenyl)benzamide,3-((benzylamino)sulfony
l)-4-bromo-N-(4-bromophen,3((benzylamino)sulfonyl)4bromoN(4bromophen,T6972}

> <pdid>
PD039776

> <targets>
{RAD51}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{1039737}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   12.4289  -10.2253    0.0000 C   0  0
   11.1294  -10.9745    0.0000 C   0  0
   11.1290  -12.4745    0.0000 C   0  0
   12.4281  -11.7250    0.0000 C   0  0
    9.8319  -10.2254    0.0000 C   0  0
    9.6751   -8.7336    0.0000 O   0  0
    8.2168   -8.4417    0.0000 C   0  0
    7.6035   -7.0719    0.0000 C   0  0
    6.1107   -6.9172    0.0000 S   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 C   0  0
    7.4579   -9.7208    0.0000 N   0  0
    8.4616  -10.8355    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 12 22  2  0
 22 23  1  0
 23 10  2  0
  7 24  2  0
 24 25  1  0
 25  5  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16486

> <plate>
PLATE 006

> <well>
C4

> <supplier_cmpd_name>
SNS-032

> <ctcr_id>
2475

> <supplier_cmpd_id>
T6049

> <smiles>
CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1

> <pd_targets>
{MAPK6,BRSK2,MAK,HIPK2,CDK1,CIT,CDK9,CCNB1,FLT3,CSNK1E,AURKA,CDKL2,MAP3K7,CCNE1,CDK2,MKNK1,CDK19,CDK8,AURKC,CLK1,CDK7,CLK2,CDK5,CDK3,CDK16,CDK14,DCLK3,DCLK1,STK17A,DYRK1B,MAPK4,CCNH,CSNK1D,DYRK2,DYRK1
A,MYLK3,CCND1,CDK4,IRAK3,CCNE2,PRKD1,CDKL5,HIPK3,RIOK2,PRKD3,GSK3A,MELK,MAPK10,CDK11A,CLK4,DCLK2,STK36,GAK,CDK17,PAK3,CDK15,HIPK1,PHKG2,MKNK2,MYLK2,COQ8B,TAOK3,NUAK2,MAPK15,PRKD2,TGFBR2,PHKG1,MYLK4,PR
KAA1,BRAF,CASK,TAOK2,MYLK,CSNK1A1,CCND2,CCND3,MAPK7,GSK3B,MAST1,TAOK1,RPS6KA5,CDK11B,CCNB2,CCNB3,CDKL3,CCNT1,ULK1,CILK1,CDK13,FLT1,CDK18,CCNA2,MNAT1,CDK5R1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","Other protein kinase group","TK
L protein kinase group","Atypical protein kinase group","STE protein kinase group","CMGC protein kinase MAPK family","CAMK protein kinase CAMK1 family","CMGC protein kinase RCK family","CMGC protein k
inase DYRK family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","Tyrosine protein kinase PDGFR family","CK1 protein kinase CK1 family","Other protein kinase AUR family","CMGC prot
ein kinase CDKL family","TKL protein kinase MLK family","CAMK protein kinase MAPKAPK family","CMGC protein kinase CLK family","CAMK protein kinase DCAMK1 family","CAMK protein kinase DAPK family","CAM
K protein kinase MLCK family","TKL protein kinase IRAK family","CAMK protein kinase PKD family","Atypical protein kinase RIO family","CMGC protein kinase GSK family","Other protein kinase ULK family",
"Other protein kinase NAK family","STE protein kinase STE20 family","CAMK protein kinase PHk family","Atypical protein kinase ABC1 family","TKL protein kinase STKR family","TKL protein kinase RAF fami
ly","AGC protein kinase MAST family","AGC protein kinase RSK family","Tyrosine protein kinase VEGFR family","CMGC protein kinase ERK3","CAMK protein kinase BRSK subfamily","CMGC protein kinase MAK","C
MGC protein kinase HIPK subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase TAK1 subfamily","CAMK protein kinas
e MNK subfamily","CMGC protein kinase CDK8 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase PFTAIRE","CMG
C protein kinase Dyrk1 subfamily","CMGC protein kinase Dyrk2 subfamily","Atypical protein kinase RIO2 subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase JNK subfamily","CMGC protein 
kinase PITSLRE subfamily","CMGC protein kinase PCTAIRE","STE protein kinase PAKA subfamily","Atypical protein kinase ABC1-A subfamily","STE protein kinase TAO subfamily","CAMK protein kinase NuaK subf
amily","TKL protein kinase STKR Type 2 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase ERK5","AGC protein kinase MSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC fami
lies","Receptor kinases","CK1: Casein kinase 1",Atypical,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Mitogen-activated protein kinases (MAP kinases)","CAMK-like (CAMKL) famil
y","RCK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Cyclin-dependent kinase (CDK) family","DMPK family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family"
,"Other protein kinases","Cyclin-dependent kinase-like (CDKL) family","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CLK family","DCAMKL family","Death-associated kinase
 (DAPK) family","Myosin Light Chain Kinase (MLCK) family","Protein kinase D (PKD) family","RIO family","Glycogen synthase kinase (GSK) family","STE20 family","Phosphorylase kinase (PHK) family","ABC1 
family","CASK family","MAST family","RSK family","ERK subfamily","BRSK subfamily","HIPK subfamily","CDK1 subfamily","Other DMPK family kinases","CDK9 subfamily","Receptor tyrosine kinases (RTKs)","Aur
ora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","MKN subfamily","CDK8 subfamily","CDK7 subfamily","CDK5 subfamily","TAIRE subfamily","Dyrk1 subfamily","Dyrk2 subfamily","Interleukin-1 rec
eptor-associated kinase (IRAK) family","CDK4 subfamily","RIO2 subfamily","GSK subfamily","MELK subfamily","JNK subfamily","PITSLRE subfamily","Unc-51-like kinase (ULK) family","Numb-associated kinase 
(NAK) family","PAKA subfamily","ABC1-B subfamily","TAO subfamily","NuaK subfamily","Erk7 subfamily","Receptor serine/threonine kinase (RSTK) family","AMPK subfamily","RAF family","MSK subfamily","CRK7
 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TAK1 subfamily","Type II receptor serine/threonine kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family
"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,"Immune System",Metabolism,"Metabolism of RNA","Vesicle-mediated transport","Developmental Biology","Neuronal System",Auto
phagy,"MAPK family signaling cascades","RNA Polymerase II Transcription",Mitotic,"Signaling by Rho GTPases","Infectious disease","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Metabo
lism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","rRNA processing","Membrane Trafficking","Nervous system development","Metabolism of carbohydrates","
Transmission across Chemical Synapses",Macroautophagy,"MAPK6/MAPK4 signaling","Generic Transcription Pathway","Regulation of mitotic cell cycle","RHO GTPase Effectors","HIV Infection","Signaling by In
sulin receptor","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by FGFR","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","Mitotic G1 phase and G1/S tran
sition","Sphingolipid metabolism","rRNA processing in the nucleus and cytosol","SARS-CoV Infections","trans-Golgi Network Vesicle Budding","Axon guidance","Glycogen metabolism","Signaling by TGF-beta 
Receptor Complex in Cancer","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by WNT in cancer","M Phase","Selective autophagy","Signaling by VEGF","Tra
nscriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","RHO GTPases activate CIT","HIV Life Cycle","Insulin receptor signalling cascade","G2/M Transition","Toll Like Rece
ptor 4 (TLR4) Cascade","Signaling by FGFR4","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","G0 and Early G1","Toll Like Receptor 2 (TLR2) Cascade","Sphingolip
id de novo biosynthesis","G1 Phase","Major pathway of rRNA processing in the nucleolus and cytosol","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","
EPH-Ephrin signaling","Glycogen breakdown (glycogenolysis)","Loss of Function of SMAD2/3 in Cancer","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","RHO GTPases acti
vate PAKs","Signaling by AMER1 mutants","Mitotic Metaphase and Anaphase",Mitophagy,"VEGF ligand-receptor interactions","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degra
dation of mitotic proteins","Late Phase of HIV Life Cycle","IRS-mediated signalling","Centrosome maturation","MyD88-independent TLR4 cascade","Negative regulation of FGFR4 signaling","Constitutive Sig
naling by NOTCH1 HD+PEST Domain Mutants","Toll Like Receptor TLR6:TLR2 Cascade","Cyclin D associated events in G1","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma 
membrane","Ephrin signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Signalling to ERKs","Assembly and cell surface presentation of NMDA receptors","Truncations of AMER1 destabilize the des
truction complex","Mitotic Anaphase","Receptor Mediated Mitophagy","TP53 Regulates Transcription of DNA Repair Genes","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activit
y through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","PI3K Cascade","Loss of proteins required for interphase microtubule organization fr
om the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Spry regulation of FGF signaling","Regulation of TP53 Expression and Degradation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Re
plication of the SARS-CoV-1 genome","MAP kinase activation","Recruitment of mitotic centrosome proteins and complexes","Prolonged ERK activation events","Separation of Sister Chromatids","APC:Cdc20 me
diated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 com
plex within TLR4 complex","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat
-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1
 Tat","ERKs are inactivated"}

> <broad_targets>
{CDK2,CDK7,CDK9}

> <broad_moa>
{"CDK inhibitor","cell cycle inhibitor","MCL1 inhibitor"}

> <synonyms>
{MS38703,SNS-032,SNS032,345627-80-7,345627807,BMS-387032,BMS387032,"SNS 032","BMS 387032","SNS-032 (BMS-387032)","SNS032 (BMS387032)",UNII-9979I93686,UNII9979I93686,"SNS-032 (hydrochloride)","SNS032 (
hydrochloride)",CHEMBL296468,C17H24N4O2S2,"345627-80-7 (free base)","345627807 (free base)",9979I93686,BMS-387072,BMS387072,Kinome_3820,Kinome3820,Kinome-3820,"Kinome 3820",PubChem16670,Tube004,c,T604
9,S1145,SNS-032(BMS-387032)}

> <pdid>
PD003662

> <targets>
{CDK,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3025986}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.8659   -1.2803    0.0000 O   0  0
   -7.3243   -0.9298    0.0000 C   0  0
   -8.4618   -1.9049    0.0000 C   0  0
   -8.1867   -3.3795    0.0000 O   0  0
   -7.4417    0.5656    0.0000 C   0  0
   -8.7205    1.3496    0.0000 O   0  0
   -6.0557    1.1393    0.0000 C   0  0
   -5.6962    2.5956    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -2.8161   -2.7592    0.0000 N   0  0
   -1.6025   -3.6408    0.0000 C   0  0
   -0.2322   -3.0307    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16  9  1  0
 16 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22  2  1  0
 22 23  2  0
 23  6  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16487

> <plate>
PLATE 006

> <well>
C5

> <supplier_cmpd_name>
Triciribine

> <ctcr_id>
1508

> <supplier_cmpd_id>
T6065

> <smiles>
CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c4ncnc1c24

> <pd_targets>
{POL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{NSC154020,MLS002702033,"API-2;NSC 154020;TCN","API2;NSC 154020;TCN","Akt/PKB Signaling Inhibitor-2","Akt/PKB Signaling Inhibitor2",NSC-154020,TCN,"Akt Inhibitor V, Triciribine","Akt inhibitor V","tri
cyclic nucleoside (TCN)",SCHEMBL61269,GTPL5920,CHEMBL1892348,CHEBI:91697,HMS3229A09,HMS3268N05,HMS3,T6065,"EMD 124012",EI-332,2151,"NSC 154020",Triciribine,124012,API-2}

> <pdid>
PD011889

> <targets>
{PKB,"Akt signaling pathway",Akt,"DNA/RNA Synthesis",HIV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{290486}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    3.8919   -5.2525    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 N   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 26  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16488

> <plate>
PLATE 006

> <well>
C6

> <supplier_cmpd_name>
PI-103

> <ctcr_id>
3343

> <supplier_cmpd_id>
T6143

> <smiles>
Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2

> <pd_targets>
{CLK4,CDK7,PIP4K2C,JAK1,MYLK,PIK3CA,BRAF,DAPK2,PIK3CD,PIK3R1,RIOK2,PIK3CG,MTOR,PIK3CB,PRKDC,FLT3,TYK2,DYRK1B,PIM3,MAP3K19,PIK3C2B,DAPK3,PIK3C2G,LIMK2,RAF1,CDC42BPA,DAPK1,HIPK2,CSNK2A2,CLK3,DYRK2,PIK3C
2A,CHUK,CLK1,CLK2,CSNK2A1,PI4KB,HIPK3,HIPK1,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","Atypical protein kinase group","STE protein ki
nase group","AGC protein kinase group","Other protein kinase group","CMGC protein kinase CLK family","CMGC protein kinase CDK family","Tyrosine protein kinase JakA family","CAMK protein kinase MLCK fa
mily","TKL protein kinase RAF family","CAMK protein kinase DAPK family","Atypical protein kinase RIO family","Atypical protein kinase PIKK family","Tyrosine protein kinase PDGFR family","CMGC protein 
kinase DYRK family","CAMK protein kinase PIM family","STE protein kinase STE11 family","TKL protein kinase LISK family","AGC protein kinase DMPK family","Other protein kinase CK2 family","Other protei
n kinase IKK family","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO2 subfamily","Atypical protein kinase FRAP subfamily","CMGC protein kinase Dyrk1 subfamily","TKL protein kinase LI
MK subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase Dyrk2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein
 kinases",Atypical,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CLK family","Cyclin-dependent kinase (CDK) family","Type II PIP kinase
s (1-phosphatidylinositol-5-phosphate 4-kinase family)","TK: Tyrosine kinase","Myosin Light Chain Kinase (MLCK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","TKL: Tyrosine kinase-li
ke","Death-associated kinase (DAPK) family","RIO family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family",
"PIM family","STE20 family","Phosphatidylinositol-4-phosphate 3-kinase family","DMPK family","Other protein kinases","1-phosphatidylinositol 4-kinase family","CDK7 subfamily","Non-receptor tyrosine ki
nases (nRTKs)","RAF family","RIO2 subfamily","FRAP subfamily","Other PIKK family kinases","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","STE20 subfamily","LIM domain kinase (LISK) family","GEK 
subfamily","HIPK subfamily","Casein kinase 2 (CK2) family","Dyrk2 subfamily","IKK family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","LIMK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Immune System","Signal Transduction","Programmed Cell Death","Metabolism of RNA",Metabolism,"Developmental Biology","Infectious disease","RNA Polymerase II 
Transcription","Cytokine Signaling in Immune system","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinas
es",Apoptosis,"rRNA processing","Metabolism of lipids","Innate Immune System","Nervous system development","MAPK family signaling cascades","HIV Infection","Generic Transcription Pathway","Interferon 
Signaling","RHO GTPase Effectors","Signaling by FGFR in disease","Signaling by NTRKs","Caspase activation via extrinsic apoptotic signalling pathway","rRNA processing in the nucleus and cytosol","Phos
pholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Cytosolic sensors of pathogen-associated DNA","Axon guidance","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","H
IV Life Cycle","Transcriptional Regulation by TP53","Antiviral mechanism by IFN-stimulated genes","RHO GTPases activate PAKs","Signaling by FGFR1 in disease","Signaling by NTRK1 (TRKA)","Caspase activ
ation via Dependence Receptors in the absence of ligand","Major pathway of rRNA processing in the nucleolus and cytosol","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin rec
eptor signalling cascade","STING mediated induction of host immune responses","Interferon alpha/beta signaling","Semaphorin interactions","RAF/MAP kinase cascade","Toll Like Receptor 4 (TLR4) Cascade"
,"Late Phase of HIV Life Cycle","Regulation of TP53 Activity","ISG15 antiviral mechanism","FGFR1 mutant receptor activation","Signalling to ERKs","Synthesis of PIPs at the plasma membrane","Interleuki
n receptor SHC signaling","IRS-mediated signalling","IRF3-mediated induction of type I IFN","Regulation of IFNA signaling","Synthesis of PIPs at the Golgi membrane","Sema4D in semaphorin signaling","N
egative regulation of MAPK pathway","Synthesis of PIPs at the early endosome membrane","MyD88-independent TLR4 cascade","Transcription of the HIV genome","Regulation of TP53 Activity through Acetylati
on","Signaling by cytosolic FGFR1 fusion mutants","Prolonged ERK activation events","Regulation of TP53 Expression and Degradation","PI3K Cascade","Sema4D induced cell migration and growth-cone collap
se","Negative feedback regulation of MAPK pathway","Regulation of TP53 Activity through Phosphorylation","TRIF(TICAM1)-mediated TLR4 signaling","HIV Transcription Elongation","PI5P Regulates TP53 Acet
ylation","ARMS-mediated activation","Regulation of TP53 Degradation","IKK complex recruitment mediated by RIP1","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex
 containing HIV-1 Tat"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{I10,PI-103,PI103,371935-74-9,371935749,"3-(4-morpholinopyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)phenol","3(4morpholinopyrido(3',2':4,5)furo(3,2d)pyrimidin2yl)phenol","PI 103",UNII-YQX02F616F,UNIIYQ
X02F616F,"Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-","Phenol, 3(4(4morpholinyl)pyrido(3',2':4,5)furo(3,2d)pyrimidin2yl)",PIK-103,PIK103,YQX02F616F,CHEBI:90524,3-(4-(4-Mo
rpholinyl)pyri,3(4(4Morpholinyl)pyri,T6143,"EMD 528100","Se S1038",528100}

> <pdid>
PD003364

> <targets>
{PI3K,MTOR,"DNA PK","PI3K CLASS I"}

> <classes>
{}

> <pubchem_cids>
{9884685}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 C   0  0
   -6.7433   -4.1499    0.0000 N   0  0
   -7.0504   -2.6817    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17  6  1  0
 17 18  2  0
 18  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16489

> <plate>
PLATE 006

> <well>
C7

> <supplier_cmpd_name>
SU9516

> <ctcr_id>
7769

> <supplier_cmpd_id>
T6167

> <smiles>
COc1ccc2NC(=O)\C(=C/c3c[nH]cn3)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SU9516,377090-84-1,377090841,"377090 84 1","SU 9516",SU-9516,(Z)-3-((1H-imidazol-5-yl)methylene)-5-methoxyindolin-2-one,(Z)3((1Himidazol5yl)methylene)5methoxyindolin2one,"(Z) 3 ((1H imidazol 5 yl)met
hylene) 5 methoxyindolin 2 one",666837-93-0,666837930,66683,"EMD 572650",572650}

> <pdid>

> <targets>
{Apoptosis,Autophagy,CDK}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5289419}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -1.3034   -3.7547    0.0000 C   0  0
    0.0488   -3.7791    0.0000 C   0  0
    0.7466   -4.8860    0.0000 N   0  0
    0.4044   -6.4977    0.0000 C   0  0
   -1.0330   -6.5013    0.0000 C   0  0
   -0.5907   -4.9503    0.0000 C   0  0
    1.1704   -4.4619    0.0000 C   0  0
    2.3234   -4.6798    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.5492   -0.8815    0.0000 N   0  0
   -7.5504   -1.9974    0.0000 C   0  0
   -9.0504   -1.9998    0.0000 C   0  0
   -9.7983   -3.3000    0.0000 C   0  0
   -9.0462   -4.5979    0.0000 C   0  0
   -7.5462   -4.5955    0.0000 C   0  0
   -6.7983   -3.2953    0.0000 C   0  0
   -5.3323   -2.9815    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20  5  1  0
 20 21  2  0
 21  2  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16490

> <plate>
PLATE 006

> <well>
C8

> <supplier_cmpd_name>
CHIR-124

> <ctcr_id>
6676

> <supplier_cmpd_id>
T6350

> <smiles>
Clc1ccc2NC(=O)C(=C(NC3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5

> <pd_targets>
{CHEK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CAMK-like (CAMKL) family","CHK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHEK1}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{HIR12,SCHEMBL15105373,HMS3656F13,FT-0771009,FT0771009,T6350,S2683,CHIR-124}

> <pdid>
PD005860

> <targets>
{Chk}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{135674135}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -9.5055   -3.7709    0.0000 C   0  0
   -8.0474   -3.4190    0.0000 N   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    5.1520   -2.3564    0.0000 F   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    7.6534   -2.3620    0.0000 O   0  0
    8.9527   -1.6124    0.0000 P   0  0
    8.9527   -0.1124    0.0000 O   0  0
    8.9527   -3.1124    0.0000 O   0  0
   10.2520   -2.3620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 10  2  0
 23 24  1  0
 24 12  1  0
 24 17  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16491

> <plate>
PLATE 006

> <well>
C9

> <supplier_cmpd_name>
Rucaparib Phosphate

> <ctcr_id>
1217

> <supplier_cmpd_id>
T6127

> <smiles>
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34.O[P](O)(O)=O

> <pd_targets>
{DYRK1A,PARP12,PARP1,PARP4,PARP3,PARP14,PRKD2,PARP2,PARP15,PARP10,TNKS2,PIM1,CDK1,TNKS,H6PD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","CMGC protein kinase DYRK family","CAMK protein kinase PKD family","CAMK protein kinase PIM family",
"CMGC protein kinase CDK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Poly ADP-ribose polymerases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Dual-specificity tyrosine-(Y)-phosph
orylation regulated kinase (DYRK) family","Protein kinase D (PKD) family","PIM family","Cyclin-dependent kinase (CDK) family","Dyrk1 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"DNA Repair","Signal Transduction",Mitotic,"Infectious disease","Metabolism of lipids","Base Excision Repair","Intracellular signaling by second messengers","Diseases 
of signal transduction by growth factor receptors and second messengers","Mitotic G1 phase and G1/S transition","Influenza Infection","SARS-CoV Infections","Sphingolipid metabolism","Resolution of Aba
sic Sites (AP sites)","PIP3 activates AKT signaling","FLT3 signaling in disease","Regulation of mitotic cell cycle","G0 and Early G1","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 In
fection","Sphingolipid de novo biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Signaling by FLT3 ITD and TKD mutants","APC/C-mediated de
gradation of cell cycle proteins","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","STAT5 activation d
ownstream of FLT3 ITD mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Maturation of nucleoprotein","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:
Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"Rucaparib phosphate",459868-92-9,459868929,AG-014699,AG014699,PF-01367338,PF01367338,"Rucaparib (phosphate)","AG 014699","Rucaparib (AG-014699,PF-01367338)","Rucaparib (AG014699,PF01367338)",AG-1469
9,AG14699,AG-014447,AG014447,UNII-H3M9955244,UNIIH3M9955244,"459868-92-9 (phosphate)","459868929 (phosphate)","Rucaparib phosphate (USAN)",H3M99552,T4463,T6127,756644,S1098,Rucaparib,"Rucaparib Phosph
ate","Rucaparib (AG-014699 , PF-01367338)"}

> <pdid>
PD018527

> <targets>
{PARP}

> <classes>
{}

> <pubchem_cids>
{9931953}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
   10.2994   -2.2704    0.0000 Cl  0  0
    5.1852    3.0091    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0  2  0  0  0
    7.7988   -1.4819    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5180    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -2.5993    1.4590    0.0000 O   0  0
   -1.2998    3.7084    0.0000 C   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9  3  1  0
  9 10  1  1
  5 11  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 20  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 12  1  0
 34 17  1  0
 14 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16492

> <plate>
PLATE 006

> <well>
C10

> <supplier_cmpd_name>
Idarubicin HCl

> <ctcr_id>
7823

> <supplier_cmpd_id>
T6010

> <smiles>
Cl.C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C

> <pd_targets>
{PMP22,SKA,THRB,RECQL,KMT2A,MEN1,KDM4E,BLM,HSF1,ALDH1A1,LMNA,NFO,MAPT,USP2,APEX1,RORC,POLB,HTT,MAPK1,MTOR,TOP2A,CHRM1,HBB,DAF-12,GNAI1,RGS12,STAT6,BRCA1,CYP1A2,HIF1A,ALOX15,TP53,THPO,CYP3A4,NFKB1,TSHR
,NR1H2,S100A4,PAX8}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Kinase,"Nuclear receptor",Reader,Eraser,Oxidoreductase,Hydrolase,Protease
,Isomerase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Lysine demethylase","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Cyst
eine protease CA clan","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prot
ease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRA
P subfamily","Membrane receptor","Secreted protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family
 3","Peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","Acetylcholin
e receptor","Cytochrome P450 1A1","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Peptidases and proteinases","Kinases (EC 2.7.x.x)","DNA topoisomerases","1A. Thyroid hormone receptors","1.14.11.- Histone
 demethylases","CA: Cysteine (C) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"C19: Ubiquitin-s
pecific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily","Other protein targets","G protein-
coupled receptors","Transcription factors","Cytochrome P450","Eicosanoid turnover","Acetylcholine receptors (muscarinic)","STAT transcription factors","CYP1 family",Lipoxygenases,"CYP3 family","Glycop
rotein hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Developmental Biology","Metabolism of proteins","DNA Repair","Cellular responses to external stimuli",Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Ner
vous system development","Post-translational protein modification","DNA Double-Strand Break Repair","Cellular responses to stress","Biological oxidations",Mitotic,"Transmission across Chemical Synapse
s","RNA Polymerase II Transcription","Base Excision Repair","Innate Immune System","EGR2 and SOX10-mediated initiation of Schwann cell myelination",SUMOylation,"Homology Directed Repair","Cellular res
ponse to heat stress","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Resolution of Abasic Sites
 (AP sites)","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SS
A)","HSF1-dependent transactivation","Ethanol oxidation","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Transcriptional r
egulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TL
R5) Cascade","G0 and Early G1","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Attenuation phase","Mitotic Anaphase","Post NMDA receptor activation events","Regu
lation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and C
ell Migration","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Transcription of E2F targets under negative control by DREAM complex","Homologous DNA Pairing
 and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","MAP kinase activation","Presynaptic phase of homolog
ous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs 
are inactivated","Signal Transduction",Hemostasis,Disease,"Signaling by GPCR","Metabolism of lipids","Cell Cycle Checkpoints","Platelet activation","signaling and aggregation","Cytokine Signaling in I
mmune system","Infectious disease","GPCR ligand binding","Neutrophil degranulation","Cytosolic sensors of pathogen-associated DNA","Cellular response to hypoxia","Biosynthesis of specialized proresolv
ing mediators (SPMs)","G1/S DNA Damage Checkpoints","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","STING mediated in
duction of host immune responses","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","p53-Depe
ndent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Leishmania parasite growth and survival","Amine ligand-binding receptors","STAT6-mediated inducti
on of chemokines",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania
 parasite infection","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of
 p53","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{AKOS015895682,SW219421-1,SW2194211,T6010,S1228,"Idarubicin HCl"}

> <pdid>
PD002710

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{51066564}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 45 50  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0  1  0  0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0  2  0  0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0  2  0  0  0
   -1.3144  -14.2548    0.0000 O   0  0
   -0.0162  -15.0079    0.0000 C   0  0
   -0.0161  -16.5079    0.0000 C   0  0
    1.2830  -17.2579    0.0000 C   0  0
    2.5820  -16.5079    0.0000 C   0  0
    2.5820  -15.0079    0.0000 C   0  0
    1.2830  -14.2579    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0  2  0  0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 24 32  1  0
 32 33  1  6
 32 34  1  0
 34 20  1  0
 18 35  1  0
 35 13  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 10  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41  3  1  0
 41  7  2  0
 15 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16493

> <plate>
PLATE 006

> <well>
C11

> <supplier_cmpd_name>
Pirarubicin

> <ctcr_id>
7107

> <supplier_cmpd_id>
T6628

> <smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](OC6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{KMT2A,MEN1,BLM,HTT,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Transcription factor",Reader,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F"
,"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Generic Transcription Pathway","Homology Directed Repair","Transcriptional regulatio
n by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","RUNX1 regulates genes involved in
 megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","H
omologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{HPADRIAMYCI,Therarubicin,pirarubicin,THP-ADM,THPADM,Theprubicin,72496-41-4,72496414,Pinorubicin,Pinorubin,"Pirarubicin, >=95 (HPLC)",SR-01000944915,SR01000944915,SR-01000944915-1,SR010009449151,S1393
,Pirarubicin}

> <pdid>
PD014438

> <targets>
{Topoisomerase}

> <classes>
{}

> <pubchem_cids>
{6917695}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 O   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0  2  0  0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.4763   -3.7706    0.0000 N   0  0
    8.3882   -3.0713    0.0000 Cl  0  0
    5.8882   -3.0713    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  5 12  1  1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16494

> <plate>
PLATE 006

> <well>
D2

> <supplier_cmpd_name>
Methyl L-histidinate dihydrochloride

> <ctcr_id>
11644

> <supplier_cmpd_id>
T3937

> <smiles>
COC(=O)[C@H](Cc1cnc[nH]1)N.Cl.Cl

> <pd_targets>
{HDC}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carboxylases and decarboxylases",Decarboxylases}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Histidine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{38987,7389-87-9,7389879,H-His-OMe.2HCl,HHisOMe.2HCl,"L-Histidine methyl ester dihydrochloride","LHistidine methyl ester dihydrochloride","Methyl L-histidinate dihydrochloride","Methyl Lhistidinate di
hydrochloride","L-Histidine, methyl ester, dihydrochloride","LHistidine, methyl ester, dihydrochloride","(S)-Methyl 2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride","(S)Methyl 2amino3(1Himidazo
l4yl)propanoate dihydrochloride",MFCD00012701,(S)-METHYL,(S)METHYL,T3937}

> <pdid>
PD045349

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{2723645}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3911    6.0016    0.0000 C   0  0
  -10.3859    7.5016    0.0000 C   0  0
   -9.0843    8.2471    0.0000 O   0  0
   -7.7879    7.4927    0.0000 C   0  0
   -7.7930    5.9927    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 11  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16495

> <plate>
PLATE 006

> <well>
D3

> <supplier_cmpd_name>
Bimolane

> <ctcr_id>
11645

> <supplier_cmpd_id>
T3481

> <smiles>
N1(C(=O)CN(CC1=O)CCN1CC(=O)N(C(=O)C1)CN1CCOCC1)CN1CCOCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bimolane,74550-97-3,74550973,AT-1727,AT1727,UNII-25O7OKR315,UNII25O7OKR315,25O7OKR315,"AT1727;AT 1727;Bimolane; NSC 351358","CCRIS 7574","NSC 351358","1,2-Bis(4-morpholinomethyl-3,5-dixoxpiperazinyl)
ethane","1,2Bis(4morpholinomethyl3,5dixoxpiperazinyl)ethane","1,2-Bis(4-morpholinomethyl-3,5-dioxopiperazinyl)-ethane","1,2Bis(4morpholinomethyl3,5dioxopiperazinyl)ethane",4,4'-Ethyle,4'Ethyle,T3481}

> <pdid>
PD065311

> <targets>
{"Topo II"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{100708}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5944   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    5.1924   -6.0070    0.0000 N   0  0
    5.1925   -1.5063    0.0000 C   0  0
    3.8947   -0.7541    0.0000 C   0  0
    3.8971    0.7459    0.0000 C   0  0
    5.1974    1.4938    0.0000 C   0  0
    6.4952    0.7417    0.0000 C   0  0
    6.4928   -0.7583    0.0000 C   0  0
    5.1998    2.9938    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16496

> <plate>
PLATE 006

> <well>
D4

> <supplier_cmpd_name>
GSK180736A

> <ctcr_id>
11646

> <supplier_cmpd_id>
T3513

> <smiles>
CC1=C(C(NC(=O)N1)c1ccc(cc1)F)C(=O)Nc1cc2c(cc1)[nH]nc2

> <pd_targets>
{GRK2,ROCK1,RPS6KA1,RPS6KB1,GRK5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase GRK family","AGC protein kinase DMPK family","AGC protein kinase RSK family","AGC protein kinase BARK subfamily","AGC pro
tein kinase ROCK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase GRK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","G protein-coupled receptor kinases (GRKs)","DMPK family","RSK family","Beta-adrenergic receptor kinases (&beta;ARKs)","Rho kin
ase","RSK subfamily","p70 subfamily","GRK4 subfamily"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Immune System","Intracellular signaling by second messengers","Nervous system development","Innate Immune System","MTOR signalling","Signaling by GPCR",
"DAG and IP3 signaling","Axon guidance","Toll-like Receptor Cascades","mTORC1-mediated signalling","GPCR downstream signalling","CaM pathway","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cas
cade","G alpha (q) signalling events","Calmodulin induced events","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","Sema4D induced cell migration and growth-cone collapse"
,"MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK180736A,817194-38-0,817194380,GSK-180736A,CHEMBL384073,SCHEMBL2569804,HMS3303C07,HMS3305J10,BCP25022,EX-A2531,EXA2531,BDBM50173320,NSC756146,s8489,CCG-268228,CCG268228,CS-6388,CS6388,NSC-756146,NC
GC00241970-01,NCGC0024197001,BS-17604,BS17604,HY-18990,HY18990,AK00783572,AB01092186-01,AB0109218601,T3513}

> <pdid>
PD004056

> <targets>
{ROCK,GRK1,GRK2,GRK5,PKA}

> <classes>
{"Cell Cycle/Checkpoint","GPCR/G Protein","Stem Cells"}

> <pubchem_cids>
{11233873}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    4.8817   -2.5602    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -3.8874    0.7388    0.0000 O   0  0
   -6.4859    0.7245    0.0000 C   0  0
   -6.4808   -0.7756    0.0000 C   0  0
   -7.7772   -1.5301    0.0000 C   0  0
   -9.0789   -0.7846    0.0000 C   0  0
  -10.3775   -1.5369    0.0000 O   0  0
  -11.6788   -0.7892    0.0000 C   0  0
  -12.9775   -1.5414    0.0000 C   0  0
  -14.2788   -0.7937    0.0000 N   0  0
  -15.5779   -1.5437    0.0000 C   0  0
  -16.8770   -0.7937    0.0000 C   0  0
  -16.8770    0.7063    0.0000 O   0  0
  -15.5780    1.4563    0.0000 C   0  0
  -14.2789    0.7064    0.0000 C   0  0
   -9.0841    0.7154    0.0000 C   0  0
   -7.7877    1.4699    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4399    0.0000 N   0  0
    4.4674   -5.8782    0.0000 O   0  0
    3.2310   -6.7275    0.0000 N   0  0
    2.0412   -5.8141    0.0000 C   0  0
    0.6002   -6.2308    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 19 29  1  0
 29 30  2  0
 30 16  1  0
 12 31  2  0
 31  8  1  0
  6 32  2  0
 32 33  1  0
 33 34  2  0
 34  4  1  0
 34 35  1  0
 35 36  2  0
 36  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 37  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16497

> <plate>
PLATE 006

> <well>
D5

> <supplier_cmpd_name>
GSK269962A

> <ctcr_id>
2700

> <supplier_cmpd_id>
T3518

> <smiles>
CCn1c2cc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)ncc2nc1c6nonc6N

> <pd_targets>
{STK17A,CDC42BPA,RPS6KA5,PRKD2,SRPK1,MKNK2,TSSK1B,HIPK2,MARK2,PRKCD,AURKA,DAPK3,PKN2,PRKCI,HIPK4,AKT2,GSK3A,ROCK2,ROCK1,PRKG1,MARK3,SGK2,SLK,FLT4,AKT1,AKT3,RPS6KA1,PLK4,PRKX,PRKD3,PRKACA,MAP4K5,CDK2,R
PS6KA3,PIM3,FLT3,CDC7,PRKCG,PIM1,CLK4,PRKCZ,LCK,AURKB,PRKG2,RPS6KB1,CAMK2B,GSK3B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","AGC protein kinase group","CMGC protein kinase group","Other protein kinase group","STE protein kinase group","TK protein kinase group","CA
MK protein kinase DAPK family","AGC protein kinase DMPK family","AGC protein kinase RSK family","CAMK protein kinase PKD family","CMGC protein kinase SRPK family","CAMK protein kinase MAPKAPK family",
"CAMK protein kinase TSSK family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK1 family","AGC protein kinase PKC family","Other protein kinase AUR family","AGC protein kinase PKN family"
,"AGC protein kinase AKT family","CMGC protein kinase GSK family","AGC protein kinase PKG family","AGC protein kinase SGK family","STE protein kinase STE20 family","Tyrosine protein kinase VEGFR famil
y","Other protein kinase PLK family","AGC protein kinase PKA family","CMGC protein kinase CDK family","CAMK protein kinase PIM family","Tyrosine protein kinase PDGFR family","Other protein kinase CDC7
 family","CMGC protein kinase CLK family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK2 family","AGC protein kinase GEK subfamily","AGC protein kinase MSK subfamily","CAMK protein ki
nase MNK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinase ROCK 
subfamily","STE protein kinase SLK subfamily","AGC protein kinase RSK subfamily","STE protein kinase KHS subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase PKC alpha subfamily","AGC p
rotein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK fami
lies","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Death-associated kinase (DAPK) family","DMPK family","RSK family","Protein kinase D (PKD) family","SRPK f
amily","MAPK-Activated Protein Kinase (MAPKAPK) family","Testis specific kinase (TSSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family"
,"Protein kinase C (PKC) family","Other protein kinases","Protein kinase N (PKN) family","Akt (Protein kinase B","PKB) family","Glycogen synthase kinase (GSK) family","Protein kinase G (PKG) family","
SGK family","STE20 family","TK: Tyrosine kinase","Protein kinase A (PKA) family","Cyclin-dependent kinase (CDK) family","PIM family","CLK family","CAMK2 family","GEK subfamily","MSK subfamily","MKN su
bfamily","HIPK subfamily","MARK subfamily","Delta subfamily","Aurora kinase (Aur) family","Iota subfamily","GSK subfamily","Rho kinase","SLK subfamily","Receptor tyrosine kinases (RTKs)","RSK subfamil
y","Polo-like kinase (PLK) family","KHS subfamily","CDK1 subfamily","CDC7 family","Alpha subfamily","Non-receptor tyrosine kinases (nRTKs)","p70 subfamily","Type IV RTKs: VEGF (vascular endothelial gr
owth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Signal Transduction","Programmed Cell Death",Disease,"Developmental Biology",Hemostasis,"Transport of small molecules","Cell Cycle","Neur
onal System","Innate Immune System","Metabolism of lipids","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Apoptosis,"Signaling by Rho GTPases","Death Receptor Signall
ing","Signaling by Receptor Tyrosine Kinases","Infectious disease","Nervous system development","Platelet homeostasis","Diseases of signal transduction by growth factor receptors and second messengers
","Ion channel transport",Mitotic,"Transmission across Chemical Synapses","Signaling by Nuclear Receptors","MAPK family signaling cascades","MTOR signalling","Toll-like Receptor Cascades","Sphingolipi
d metabolism","Generic Transcription Pathway","DAG and IP3 signaling","Caspase activation via extrinsic apoptotic signalling pathway","RHO GTPase Effectors","p75 NTR receptor-mediated signalling","Sig
naling by Insulin receptor","SARS-CoV Infections","Axon guidance","Nitric oxide stimulates guanylate cyclase","Oncogenic MAPK signaling","Stimuli-sensing channels","Signaling by VEGF","Mitotic G2-G2/M
 phases","Leishmania infection","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","FLT3 signaling in disease","ESR-mediated signaling","HIV Infec
tion","M Phase","MAPK1/MAPK3 signaling","mTORC1-mediated signalling","Toll Like Receptor 5 (TLR5) Cascade","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53","CaM pathway","Caspa
se activation via Dependence Receptors in the absence of ligand","RHO GTPases activate PKNs","p75NTR signals via NF-kB","Insulin receptor signalling cascade","SARS-CoV-1 Infection","Semaphorin interac
tions","cGMP effects","Signaling by RAS mutants","VEGF ligand-receptor interactions","G2/M Transition","Leishmania parasite growth and survival","G1/S Transition","Glutamate binding","activation of AM
PA receptors and synaptic plasticity","Signaling by FLT3 ITD and TKD mutants","Extra-nuclear estrogen signaling","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","RAF/MAP kinase cas
cade","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Calmodulin induced events","p75NTR recruits signalling complexe
s","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","Sema4D in semaphorin signaling","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerizat
ion","Centrosome maturation","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Trafficking of AMPA receptors","STAT5 activation downstre
am of FLT3 ITD mutants","Estrogen-stimulated signaling through PRKCZ","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","RAS processing","Post NMDA receptor activation
 events","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade","Replication of the SARS-CoV-1 genome","Sema4D induced cell migration and growth-cone collapse","R
egulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","ADORA2B mediated anti-inflammatory cytokines production","Traffic
king of GluR2-containing AMPA receptors","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","CREB1 phosphorylation throu
gh NMDA receptor-mediated activation of RAS signaling","MAPK targets/ Nuclear events mediated by MAP kinases","PKB-mediated events","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosom
es","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA receptor","CREB phosphorylation","PDE3B signalling"}

> <broad_targets>
{ROCK1,ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{GSK269962A,850664-21-0,850664210,GSK269962,"GSK 269962",GSK-269962A,"GSK 269962A","Aminofurazanyl-azabenzimidazole 6n","Aminofurazanylazabenzimidazole 6n",925213-63-4,925213634,"850664-21-0 (free bas
e)","850664210 (free base)","CID 16095342",Kinome_3843,Kinome3843,Kinome-3843,"Kinome 3843",MLS006010261,"ROCK inhibitor GS269962A",CHEMBL220241,GTPL8037,SCHEM,T3518,nan}

> <pdid>
PD003281

> <targets>
{ROCK,ROCK1,"ROCK-1/-2 Inhibitor"}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{16095342}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 N   0  0
   -7.7851   -3.0144    0.0000 N   0  0
   -9.0804   -3.7710    0.0000 C   0  0
   -9.0728   -5.2710    0.0000 C   0  0
   -7.7700   -6.0144    0.0000 O   0  0
   -6.4747   -5.2579    0.0000 C   0  0
   -6.4823   -3.7579    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 O   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  1 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16498

> <plate>
PLATE 006

> <well>
D6

> <supplier_cmpd_name>
TRC 051384

> <ctcr_id>
11647

> <supplier_cmpd_id>
T3527

> <smiles>
N(C(=O)Nc1ccc(cc1)C(=O)/C=C/c1cccc(n1)N1CCOCC1)CCN1CCOCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TRC051384,867164-40-7,867164407,"TRC 051384",SCHEMBL1385645,BCP29281,s8305,ZINC35974229,AKOS024458315,CCG-269409,CCG269409,CS-6513,CS6513,BS-17751,BS17751,HY-101712,HY101712,"TRC051384;  TRC-051384",
"TRC051384;  TRC051384",T3527}

> <pdid>
PD069728

> <targets>
{HSP70}

> <classes>
{"Cytoskeletal Signaling",Metabolism}

> <pubchem_cids>
{11634093}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 72 75  0  0  0  0            999 V2000
    6.7266    5.4850    0.0000 C   0  0
    5.2505    5.7518    0.0000 C   0  0
    4.2802    4.6068    0.0000 C   0  0
    2.8012    4.3567    0.0000 C   0  0
    2.2785    2.9498    0.0000 C   0  0
    0.7995    2.6996    0.0000 C   0  0
    0.2768    1.2927    0.0000 C   0  0
    1.2331    0.1360    0.0000 C   0  0
    0.7104   -1.2708    0.0000 C   0  0
    1.6668   -2.4276    0.0000 C   0  0
    3.1457   -2.1774    0.0000 C   0  0
    4.1021   -3.3341    0.0000 C   0  0
    3.5790   -4.7399    0.0000 O   0  0
    5.5810   -3.0839    0.0000 O   0  0
    6.1037   -1.6770    0.0000 C   0  0
    7.5827   -1.4269    0.0000 C   0  0
    8.1054   -0.0200    0.0000 C   0  0
    7.1491    1.1367    0.0000 C   0  0
    7.6718    2.5436    0.0000 C   0  0
    6.7155    3.7003    0.0000 C   0  0
    5.2365    3.4501    0.0000 C   0  0
    6.1908    2.2918    0.0000 O   0  0
    7.6712    2.5381    0.0000 C   0  0
    8.6489    3.6757    0.0000 C   0  0
   10.1230    3.3980    0.0000 C   0  0
   10.6194    1.9825    0.0000 C   0  0
    9.6419    0.8448    0.0000 C   0  0
    8.1678    1.1226    0.0000 O   0  0
   11.1221    0.6019    0.0000 C   0  0
    8.6379   -0.2696    0.0000 C   0  0
   11.9119    1.2196    0.0000 O   0  0
   13.2193    1.9566    0.0000 C   0  0
   13.2343    3.4565    0.0000 O   0  0
   14.5118    1.1937    0.0000 C   0  0
   15.8184    1.9303    0.0000 C   0  0
   14.4968   -0.3063    0.0000 C   0  0
   11.1005    4.5357    0.0000 O   0  0
    8.1525    5.0912    0.0000 O   0  0
    7.2385    5.1061    0.0000 C   0  0
    5.6701    0.8865    0.0000 C   0  0
    4.8108   -0.9149    0.0000 C   0  0
    3.5053   -1.6536    0.0000 C   0  0
    4.8234    0.5850    0.0000 O   0  0
    2.1867   -1.0229    0.0000 C   0  0
    0.7073   -1.2754    0.0000 O   0  0
    0.1852   -2.6825    0.0000 C   0  0
    0.6866   -4.0962    0.0000 C   0  0
   -0.2870   -5.2373    0.0000 C   0  0
   -1.7620   -4.9647    0.0000 C   0  0
   -2.2635   -3.5510    0.0000 C   0  0
   -1.2899   -2.4099    0.0000 O   0  0
   -3.7385   -3.2784    0.0000 C   0  0
   -2.7385   -6.1044    0.0000 O   0  0
   -4.0310   -5.3415    0.0000 C   0  0
   -4.0160   -3.8416    0.0000 O   0  0
   -5.3384   -6.0785    0.0000 C   0  0
   -6.6313   -5.3179    0.0000 C   0  0
   -7.9364   -6.0572    0.0000 C   0  0
   -7.9488   -7.5571    0.0000 C   0  0
   -6.6560   -8.3178    0.0000 C   0  0
   -5.3508   -7.5786    0.0000 C   0  0
   -4.0580   -8.3393    0.0000 O   0  0
   -6.6684   -9.8178    0.0000 Cl  0  0
   -9.2540   -8.2964    0.0000 O   0  0
   -9.2292   -5.2965    0.0000 Cl  0  0
   -6.6220   -3.8171    0.0000 C   0  0
   -7.9159   -3.0583    0.0000 C   0  0
    0.2144   -6.6510    0.0000 O   0  0
    2.1618   -4.3721    0.0000 O   0  0
    2.6612   -5.7865    0.0000 C   0  0
   -0.1568    3.8552    0.0000 O   0  0
    3.2348    1.7942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 27 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 25 37  1  0
 24 38  1  0
 20 39  1  0
 18 40  1  0
 15 41  1  0
 41 42  1  0
 41 43  1  0
 11 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 56  1  0
 61 62  1  0
 60 63  1  0
 59 64  1  0
 58 65  1  0
 57 66  1  0
 66 67  1  0
 48 68  1  0
 47 69  1  0
 69 70  1  0
  6 71  1  0
  5 72  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16499

> <plate>
PLATE 006

> <well>
D7

> <supplier_cmpd_name>
Fidaxomicin

> <ctcr_id>
7865

> <supplier_cmpd_id>
T6194

> <smiles>
CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C

> <pd_targets>
{RPOA,RPOB,RPOC,RPOZ,SIGA1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{Fidaxomicin,873857-62-6,873857626,"873857 62 6",AK402701,DA-33628,DA33628,"DA 33628",S4227}

> <pdid>
PD012451

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{151383}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6041    0.0000 N   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
   10.3545   -6.7227    0.0000 C   0  0
   11.8233   -6.4180    0.0000 N   0  0
   12.8215   -7.5376    0.0000 C   0  0
   12.3511   -8.9619    0.0000 C   0  0
   10.8823   -9.2667    0.0000 C   0  0
    9.8841   -8.1471    0.0000 N   0  0
   13.3476  -10.0842    0.0000 C   0  0
   14.8168   -9.7820    0.0000 O   0  0
   12.8748  -11.5086    0.0000 N   0  0
   13.8708  -12.6303    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16500

> <plate>
PLATE 006

> <well>
D8

> <supplier_cmpd_name>
Quisinostat

> <ctcr_id>
3828

> <supplier_cmpd_id>
T6055

> <smiles>
Cn1cc(CNCC2CCN(CC2)c3ncc(cn3)C(=O)NO)c4ccccc14

> <pd_targets>
{HDAC1,HDAC5,HDAC6,HDAC8,HDAC9,HDAC7,HDAC10,HDAC11,HDAC3,HDAC4,HDAC2,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IIb","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Trans
cription",Mitotic,"Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST D
omain Mutants in Cancer","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Constitutive Signalin
g by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Mitotic Anaphase","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates chondrocyte maturation","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,MDM2}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{NJ2648158,QUISINOSTAT,875320-29-9,875320299,JNJ-26481585,JNJ26481585,UNII-9BJ85K1J8S,UNII9BJ85K1J8S,"JNJ 26481585",9BJ85K1J8S,"Quisinostat (JNJ-26481585)","Quisinostat (JNJ26481585)","JNJ 26481585 di
hydrochloride","Quisinostat (USAN:INN)",GOK,"Quisinostat (USAN/INN)",MLS006011096,GTPL7503,SCHEMBL2360460,T6055,S1096,Quisinostat}

> <pdid>
PD011142

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11538455}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7402   -4.0939    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.4984   -5.5497    0.0000 N   0  0
    4.0312   -5.2378    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7912   -3.0067    0.0000 C   0  0
   -9.0907   -3.7559    0.0000 F   0  0
   -7.7908   -1.5067    0.0000 F   0  0
   -9.0900   -2.2562    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16501

> <plate>
PLATE 006

> <well>
D9

> <supplier_cmpd_name>
T56-LIMKi

> <ctcr_id>
11648

> <supplier_cmpd_id>
T3960

> <smiles>
Cc1noc(c1)C(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{LIMK2}

> <broad_moa>
{"LIM kinase inhibitor"}

> <synonyms>
{56LIMK,T56-LIMKi,T56LIMKi,924473-59-6,924473596,"T 5601640",T5601640,T-5601640,CHEMBL4303259,AOB6617,BCP28984,ZINC8312780,T-5601640T56-LIMKi,T5601640T56LIMKi,MFCD08495674,s6498,STL508162,AKOS00356016
4,CS-6384,CS6384,MCULE-9670023444,MCULE9670023444,"T56-LIMKi, >=98 (HPLC)","T56LIMKi, >=98 (HPLC)",NCGC00387256-02,NCGC0038725602,AK688822,BS-17991,BS17991,HY-,HY,T3960}

> <pdid>
PD038499

> <targets>
{LIMK,LIMK2}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{9438169}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3038    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3062    9.7509    0.0000 F   0  0
    1.2997    5.2547    0.0000 C   0  0
    1.3046    3.7546    0.0000 C   0  0
    2.6060    3.0088    0.0000 C   0  0
    3.9026    3.7629    0.0000 C   0  0
    3.8979    5.2629    0.0000 C   0  0
    2.5964    6.0088    0.0000 N   0  0
    5.1937    6.0201    0.0000 O   0  0
    5.1867    7.5201    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
  1 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16502

> <plate>
PLATE 006

> <well>
D10

> <supplier_cmpd_name>
HSP990

> <ctcr_id>
11649

> <supplier_cmpd_id>
T6118

> <smiles>
c1(nc2c(c(n1)C)C(=O)N[C@H](C2)c1c(cc(cc1)F)c1cccc(n1)OC)N

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","an
d heat production by uncoupling proteins.","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic c
entrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{NVP-HSP990,NVPHSP990,934343-74-5,934343745,HSP-990,HSP990,"HSP990 (NVP-HSP990)","HSP990 (NVPHSP990)",NVP-HSP990(HSP990),NVPHSP990(HSP990),UNII-E0WBA7B62L,UNIIE0WBA7B62L,E0WBA7B62L,CHEMBL3360305,SCHEM
BL1351184,NVP-HSP-990,"NVP-HSP990,HSP990","NVPHSP990,HSP990",DTXSID50239429,4u93,"HSP990, NVP-HSP990","HSP990, NVPHSP990",AOB87737,EX-A1560,EXA1560,"NVP-HSP990 (HSP990)","NVPHSP990 (HSP990)",2608AH,T6
118}

> <pdid>
PD010624

> <targets>
{HSP90¦Á,HSP90¦Â,Apoptosis,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46216556}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    5.1065    0.0000    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
    1.2949    8.2554    0.0000 C   0  0
    2.5956    7.5083    0.0000 O   0  0
    1.2921    9.7554    0.0000 C   0  0
    2.5924    9.0081    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 N   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0  2  0  0  0
    5.6608    1.8315    0.0000 C   0  0
    5.1253    4.3743    0.0000 O   0  0
    6.5929    4.6844    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
  5 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
  3 30  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16503

> <plate>
PLATE 006

> <well>
D11

> <supplier_cmpd_name>
LY3023414

> <ctcr_id>
11650

> <supplier_cmpd_id>
T6883

> <smiles>
O=c1n(c2c(c3cc(c4cc(C(O)(C)C)cnc4)ccc3nc2)n1C[C@H](C)OC)C

> <pd_targets>
{MTOR,PIK3CB,PIK3CD,PIK3CA,PIK3CG,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,Metabolism,"RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune sys
tem","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Generic Transcription Pathway","Signaling by Insulin receptor","Signaling by Interleukin
s","Signaling by FGFR in disease","Phospholipid metabolism","Transcriptional Regulation by TP53","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by 
FGFR1 in disease","PI Metabolism","Regulation of TP53 Activity","IRS-mediated signalling","Interleukin receptor SHC signaling","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membr
ane","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{Samotolisib,LY3023414,1386874-06-1,1386874061,LY-3023414,GTPL8918,UNII-C88817F47Y,UNIIC88817F47Y,"Samotolisib (USAN)",C88817F47Y,"LY 3023414","example 1 (US8440829)",CHEMBL4297181,SCHEMBL10321700,BCP
16703,EX-A2728,EXA2728,NSC789968,NSC800994,s8322,"WHO 10889",ZINC143116580,CCG-2,CCG2,T6883}

> <pdid>
PD050494

> <targets>
{mTOR,PI3K,DNA-PK,"mTOR kinase","class I PI3K isoforms",Autophagy}

> <classes>
{DNA Damage/DNA Repair,PI3K/Akt/mTOR signaling,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{57519748}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 N   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5925   -4.6865    0.0000 C   0  0
   -7.0558   -6.1132    0.0000 C   0  0
   -6.0519   -7.2277    0.0000 C   0  0
   -6.5125   -8.6561    0.0000 C   0  0
   -5.5065   -9.7699    0.0000 N   0  0
   -5.9647  -11.1982    0.0000 C   0  0
   -4.9570  -12.3093    0.0000 C   0  0
   -3.4909  -11.9921    0.0000 C   0  0
   -3.0326  -10.5638    0.0000 C   0  0
   -4.0403   -9.4527    0.0000 C   0  0
   -4.5847   -6.9156    0.0000 C   0  0
   -4.1214   -5.4890    0.0000 C   0  0
   -2.1880   -3.7544    0.0000 C   0  0
   -2.6517   -5.1810    0.0000 C   0  0
   -1.6482   -6.2959    0.0000 C   0  0
   -0.1809   -5.9844    0.0000 C   0  0
    0.2829   -4.5579    0.0000 C   0  0
   -0.7206   -3.4429    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 20 28  1  0
 28 29  2  0
 29 17  1  0
 15 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 14 36  1  0
 36 10  1  0
 36 37  2  0
 37  7  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16504

> <plate>
PLATE 006

> <well>
E2

> <supplier_cmpd_name>
Hesperadin

> <ctcr_id>
7147

> <supplier_cmpd_id>
T6532

> <smiles>
CC[S](=O)(=O)Nc1ccc2NC(=O)\C(=C(Nc3ccc(CN4CCCCC4)cc3)\c5ccccc5)c2c1

> <pd_targets>
{AURKB-A,PAK2,FES,SLC2A1,BRSK2,LMGT2,AURKB,RPS6KA4,AURKA,RPS6KA5,TYK2,HT1,PRKAA1,PTK2B,LTK,ROS1,PTK2,MELK}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","STE protein kinase group","TK protein kinase group","SLC02 family of hexose and sugar al
cohol transporters","CAMK protein kinase group","Other protein kinase group","AGC protein kinase group","STE protein kinase STE20 family","Tyrosine protein kinase Fer family","CAMK protein kinase CAMK
1 family","Other protein kinase AUR family","AGC protein kinase RSK family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Alk family","Tyrosine pr
otein kinase Sev family","STE protein kinase PAKA subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase MSK subfamily","CAMK protein kinase AMPK subfamily","CAMK protein kinase MELK subf
amily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","SLC superfamily of solute carriers","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases
","SLC2 family of hexose and sugar alcohol transporters","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","STE20 family","TK: Tyrosine kinase","Class I tra
nsporters","CAMK-like (CAMKL) family","Other protein kinases","RSK family","PAKA subfamily","Non-receptor tyrosine kinases (nRTKs)","BRSK subfamily","Aurora kinase (Aur) family","MSK subfamily","AMPK 
subfamily","Receptor tyrosine kinases (RTKs)","MELK subfamily","Fer family","Janus kinase (JakA) family","Fak family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XVII RTKs: 
ROS receptors"}

> <pathway_reactome>
{Disease,"Developmental Biology","Cell Cycle","Gene expression (Transcription)","Immune System","Infectious disease","Nervous system development","Disorders of transmembrane transporters",Mitotic,"RNA
 Polymerase II Transcription","Innate Immune System","Cytokine Signaling in Immune system","HIV Infection","Axon guidance","SLC transporter disorders","M Phase","Generic Transcription Pathway","Toll-l
ike Receptor Cascades","Interferon Signaling","Signaling by Interleukins","Leishmania infection","Host Interactions of HIV factors","Semaphorin interactions","Defective SLC2A1 causes GLUT1 deficiency 
syndrome 1 (GLUT1DS1)","Mitotic Metaphase and Anaphase","L1CAM interactions","Transcriptional Regulation by TP53","Toll Like Receptor 5 (TLR5) Cascade","Interferon alpha/beta signaling","Interleukin-2
 family signaling","Parasite infection","The role of Nef in HIV-1 replication and disease pathogenesis","CRMPs in Sema3A signaling","Mitotic Anaphase","Recycling pathway of L1","Regulation of TP53 Act
ivity","MyD88 cascade initiated on plasma membrane","Regulation of IFNA signaling","Interleukin-2 signaling","Leishmania phagocytosis","Nef and signal transduction","Separation of Sister Chromatids","
Regulation of TP53 Activity through Phosphorylation","MAP kinase activation","FCGR3A-mediated phagocytosis","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
{AURKB}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Hesperadin,S1529}

> <pdid>
PD010990

> <targets>
{Aurora,"Aurora Kinase"}

> <classes>
{}

> <pubchem_cids>
{10142586}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 N   0  0
    2.6003    1.4978    0.0000 S   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2007    1.4910    0.0000 C   0  0
    6.4972    0.7365    0.0000 C   0  0
    6.4920   -0.7635    0.0000 N   0  0
    5.1904   -1.5090    0.0000 C   0  0
    3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
 11 12  2  0
  9 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16505

> <plate>
PLATE 006

> <well>
E3

> <supplier_cmpd_name>
Nolatrexed

> <ctcr_id>
11651

> <supplier_cmpd_id>
T4228

> <smiles>
Cc1c(c2c(cc1)[nH]c(nc2=O)N)Sc1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{Nolatrexed,147149-76-6,147149766,UNII-K75ZUN743Q,UNIIK75ZUN743Q,CHEMBL320775,K75ZUN743Q,2-amino-6-methyl-5-(pyridin-4-ylthio)quinazolin-4(3H)-one,2amino6methyl5(pyridin4ylthio)quinazolin4(3H)one,2-Az
anyl-6-Methyl-5-Pyridin-4-Ylsulfanyl-3h-Quinazolin-4-One,2Azanyl6Methyl5Pyridin4Ylsulfanyl3hQuinazolin4One,"Nolatrexed (INN)",AG337,"AG-337;Nolatrexed dihydrochloride","AG337;Nolatrexed dihydrochlorid
e",N,T4228}

> <pdid>

> <targets>
{"Thymidylate synthase"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135400184}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  8  1  0
 32 19  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16506

> <plate>
PLATE 006

> <well>
E4

> <supplier_cmpd_name>
Mitoxantrone

> <ctcr_id>
6514

> <supplier_cmpd_id>
T6588

> <smiles>
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <pd_targets>
{NFKB1,STK33,ALOX15,UBA3,USP2,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPT,ROS1,MAPK1,BLM,NPSR1,MPG,KMT2A,MEN1,KDM4E,L3MBTL1,ALD,TP53,LMNA,RECQL,FTL,POLB,DYRK1A,PIM1,APEX1,RORC,PMP22,NFO,ALDH1A1,TOP2A,CHRM1,SL
CO1B3,BTK,CYP2D6,HIF1A,PKM,CYP1A2,POL,LANA1,THPO,IMPA1,BLA(TEM-2),NSD2,HTT,CYP3A4,PYK,SLC22A1,ABCB1,PAX8,ERBB2,HTR2C,CHRM2,ABCC1,MTOR,KCNH2,CHRM4,SLC22A2,NAE1,FYN,SLC47A2,SLC6A2,SLC47A1,CACNA1C,CACNA1
D,CACNA1F,CACNA1S,ABCG2,EGFR,SLC22A3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Kinase,Oxidoreductase,Ligas
e,Protease,"Family A G protein-coupled receptor",Reader,Eraser,"Nuclear receptor",Hydrolase,Isomerase,"Electrochemical transporter","Cytochrome P450",Writer,Transferase,"Primary active transporter","V
oltage-gated ion channel","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)",Bromodomain,"Lysine demethylase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor su
bfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein methyltransferase","Cytochrome P450 family 3","
ATP-binding cassette","Potassium channels","Voltage-gated calcium channel","CAMK protein kinase group","Cysteine protease CA clan","Other protein kinase group","TK protein kinase group","CMGC protein 
kinase group","Short peptide receptor (family A GPCR)","Jumonji domain-containing","MBT domain","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC21/SLCO family of organic anion 
transporting polypeptides","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SET domain","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","ABCB subfamily","AB
CC subfamily","Atypical protein kinase group","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","SLC06 neurotransmitter transporter family","ABCG subfamily
","CAMK protein kinase unique family","Cysteine protease C19 family","Other protein kinase CK2 family","Tyrosine protein kinase Sev family","CMGC protein kinase MAPK family","Neuropeptide receptor","C
MGC protein kinase DYRK family","CAMK protein kinase PIM family","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Tyrosine protein kinase Tec family","Cytochrome P450 
2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Serotonin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kin
ase ERK1","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzyme
s","Nuclear hormone receptors","DNA topoisomerases","SLC superfamily of solute carriers","Cytochrome P450","2.7.1.40 Pyruvate kinases","Inositol phosphate turnover","ATP-binding cassette transporter f
amily","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"CA: Cysteine (C) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","SLCO family of organ
ic anion transporting polypeptides","CYP2 family: drug metabolising subset","CYP1 family","Inositol monophosphatase","CYP3 family","SLC22 family of organic cation and anion transporters","ABCB subfami
ly","5-Hydroxytryptamine receptors","ABCC subfamily",Atypical,"Potassium channels","SLC47 family of multidrug and toxin extrusion transporters","SLC6 neurotransmitter transporter family","ABCG subfami
ly","CAMK-unique family","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","PIM family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Recept
or tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Type XVII RTKs: ROS receptors","Tec family","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Neuronal System","DNA Repair",Disease,"Cell Cycle","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular r
esponses to external stimuli",Hemostasis,"Transport of small molecules","Muscle contraction","Cytokine Signaling in Immune system","Metabolism of lipids","Innate Immune System","RNA Polymerase II Tran
scription","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Base Excision Repair","Cell Cycle Checkpoints",Mitotic,"Membrane Trafficking","Diseases of sig
nal transduction by growth factor receptors and second messengers","Nervous system development","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Metabolism of carbohydrates"
,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Abacavir transport and metabolism","Cardiac conduction","Disorders of transme
mbrane transporters","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","C-type lectin receptors (CLRs)","Generic Transcription Pathway","Neurotransmitter receptor
s and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Leishmania infection","Base-Excision Repair","AP Site Formation","G1/S DNA Damage Checkpoints","M Phas
e","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","FLT3 signaling in disease","EGR2 and SOX10-mediated initiation of Schwann cell 
myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Metabolism of steroids","Cellular response to hypoxia","Glucose metabolism","Platelet Aggregation (Plug Formation)","Synt
hesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Abacavir transmembrane transport","Axon guidance","Fatty acid metabolism","Phase
 3 - rapid repolarisation","HIV Infection","SLC transporter disorders","GPCR downstream signalling","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","CLEC7A (Dectin-1) signaling","T
ranscriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Leishmania parasite growth and survival",Depurination,"p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX3","Ethanol oxi
dation","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Parasite infection","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypox
ia-inducible Factor Alpha",Glycolysis,"Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Semaphorin interactions","Arachidonic acid m
etabolism","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Dectin-1 m
ediated noncanonical NF-kB signaling","Regulation of TP53 Activity","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","An
ti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Re
pair","STAT5 activation downstream of FLT3 ITD mutants","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Tr
anscription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Recycling of bile acids and salts","Leishmania phagocytosis",Xenobiotics,"Processing of DNA double
-strand break ends","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Organic cation transport","Sema4D in semaphorin signaling","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated ant
i-inflammatory cytokines production","Regulation of TP53 Activity through Methylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","FCGR3A-mediated p
hagocytosis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Sema4D induced cell migration and growth-cone collapse","Seroton
in receptors","Nef and signal transduction","EGFR Transactivation by Gastrin","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous D
NA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{mitoxantrone,65271-80-9,65271809,Mitoxanthrone,Mitozantrone,DHAQ,Dihydroxyanthraquinone,Mitoxantron,Novantrone,Mitoxantrona,Mitoxantronum,"NSC 279836",UNII-BZ114NVM5P,UNIIBZ114NVM5P,DHAD,NSC279836,NS
C-279836,"Mitoxantrone free base",1,4-Bis(2-(2-hydroxyethylamino)e,4Bis(2(2hydroxyethylamino)e,T6588,279836,Mitoxantrone}

> <pdid>
PD004112

> <targets>
{}

> <classes>
{"Topoisomerase Inhibitor"}

> <pubchem_cids>
{4212}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1884   -2.6408    0.0000 C   0  0  2  0  0  0
    4.6405   -2.9668    0.0000 O   0  0
    4.7578   -4.4622    0.0000 C   0  0  1  0  0  0
    3.3718   -5.0359    0.0000 C   0  0  2  0  0  0
    2.3980   -3.8950    0.0000 C   0  0  1  0  0  0
    0.9019   -4.0031    0.0000 O   0  0
    3.0213   -6.4943    0.0000 O   0  0
    6.0367   -5.2427    0.0000 C   0  0
    7.3541   -4.5254    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  6 10  1  0
 11  1  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  1
 14 17  1  1
 13 18  1  6
 18 19  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16507

> <plate>
PLATE 006

> <well>
E5

> <supplier_cmpd_name>
Tubercidin

> <ctcr_id>
11362

> <supplier_cmpd_id>
T7004

> <smiles>
n1(c2c(cc1)c(ncn2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

> <pd_targets>
{RORC,HSPA8,ADK,HSF1,PDCD4}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein",Enzyme,"Unclassified protein","Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nu
clear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Nuclear hormone receptors","Heat shock proteins","Adenosine turnover","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Metabolism of nucleotides","Cyt
okine Signaling in Immune system","Generic Transcription Pathway","Cellular response to heat stress","Nucleotide salvage","Signaling by Interleukins","Transcriptional regulation by RUNX3","HSF1-depend
ent transactivation","Purine salvage","Interleukin-12 family signaling","RUNX3 Regulates Immune Response and Cell Migration","Attenuation phase","Interleukin-12 signaling","Gene and protein expression
 by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tubercidin,7-Deazaadenosine,7Deazaadenosine,69-33-0,69330,"Sparsomycin A",Tubercidine,UNII-M351LCX45Y,UNIIM351LCX45Y,7-deaza-adenosine,7deazaadenosine,"sparsamycin A",CHEMBL267099,M351LCX45Y,"Antibio
tic XK 101-1","Antibiotic XK 1011",CHEBI:48267,"7H-Pyrrolo(2,3-d)pyrimidine, 4-amino-7-beta-D-ribofuranosyl-","7HPyrrolo(2,3d)pyrimidine, 4amino7betaDribofuranosyl","SKI 2699",T7004,Tubercidin}

> <pdid>
PD046183

> <targets>
{DNA/RNA Synthesis,Antibiotic,Bacterial,Influenza Virus}

> <classes>
{DNA Damage/DNA Repair,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6245}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.1651   -1.2500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 C   0  0
    2.5977    1.5022    0.0000 N   0  0
    2.5952    3.0030    0.0000 C   0  0
    1.2947    3.7520    0.0000 C   0  0
    0.4293    3.2509    0.0000 O   0  0
    1.2922    5.2529    0.0000 N   0  0
   -0.0084    6.0019    0.0000 C   0  0
   -0.0131    7.5019    0.0000 C   0  0
   -1.3144    8.2479    0.0000 C   0  0
   -2.6111    7.4940    0.0000 C   0  0
   -2.6065    5.9940    0.0000 C   0  0
   -1.3052    5.2480    0.0000 C   0  0
   -3.9131    8.2403    0.0000 C   0  0
   -4.0579    9.7206    0.0000 N   0  0
   -5.5266   10.0256    0.0000 O   0  0
   -6.2705    8.7231    0.0000 C   0  0
   -5.2616    7.6130    0.0000 N   0  0
    3.8982    0.7531    0.0000 C   0  0
    5.1963    1.5048    0.0000 O   0  0
    3.9008   -0.7477    0.0000 C   0  0
    5.1995   -1.4983    0.0000 C   0  0
    5.1990   -2.9983    0.0000 C   0  0
    3.8996   -3.7478    0.0000 S   0  0
    5.2158   -4.4674    0.0000 O   0  0
    2.5831   -4.4666    0.0000 O   0  0
    2.6009   -2.9974    0.0000 C   0  0
    2.6014   -1.4974    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
  9 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 27  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16508

> <plate>
PLATE 006

> <well>
E6

> <supplier_cmpd_name>
Amenamevir

> <ctcr_id>
11275

> <supplier_cmpd_id>
T4226

> <smiles>
Cc1c(c(ccc1)C)N(CC(=O)Nc1ccc(cc1)c1nocn1)C(=O)C1CCS(=O)(=O)CC1

> <pd_targets>
{HELI}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"helicase primase inhibitor"}

> <synonyms>
{Amenamevir,841301-32-4,841301324,"ASP 2151",ASP2151,UNII-94X46KW4AE,UNII94X46KW4AE,ASP-2151,94X46KW4AE,"Amenamevir (INN)","Amenalief (TN)","Amenamevir (JAN/INN)",SCHEMBL2238614,CHEMBL4297592,BCP29135
,EX-A1700,EXA1700,s5552,CCG-269570,CCG269570,CS-8093,CS8093,DB11701,SB19732,AK688795,BS-17608,BS17608,H,T4226}

> <pdid>
PD059017

> <targets>
{helicase-primase,HSV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{11397521}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 13 15  0  0  0  0            999 V2000
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 N   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16509

> <plate>
PLATE 006

> <well>
E7

> <supplier_cmpd_name>
Norharmane

> <ctcr_id>
6951

> <supplier_cmpd_id>
T4024

> <smiles>
[nH]1c2ccccc2c3ccncc13

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PIM1,IDO1,KDM4E,IKBKB,MAOB,ALDH1A1,MAOA,HPGD,AURKA,DYRK1A,CHUK}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Ligand-gated ion channel",Kinase,Oxidoreductase,Eraser,"GABA-A receptor","Protein Kinase","Lysine demethylase","CAMK protein kinase group","Jumonji domain
-containing","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase PIM family","Other protein kinase IKK family","Other protein kinase AUR family","CMGC protein kinase DYRK fam
ily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","Chromatin modifying enzymes","Catalytic receptors","Catecholamine turnover","Eicosanoid turnover","CAMK: Calcium/calmodulin-dependen
t protein kinases","1.14.11.- Histone demethylases","Receptor kinases","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PIM family","Other protein kinases","Dual-specificity 
tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","IKK family","Aurora kinase (Aur) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of amino acids and der
ivatives","Innate Immune System","Biological oxidations","Metabolism of lipids","RNA Polymerase II Transcription",Mitotic,"FLT3 signaling in disease","Tryptophan catabolism","Toll-like Receptor Cascad
es","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Signaling by FLT3 ITD
 and TKD mutants","Toll Like Receptor 4 (TLR4) Cascade","Amine Oxidase reactions","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","G0 and Early G1","STAT5 a
ctivation downstream of FLT3 ITD mutants","MyD88-independent TLR4 cascade","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of D-series resolvins","Regulation o
f TP53 Activity","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Phosphorylation","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"9H-Pyrido(3,4-B)indole","9HPyrido(3,4B)indole",Norharman,Norharmane,244-63-3,244633,beta-Carboline,betaCarboline,"2,9-Diazafluorene","2,9Diazafluorene",Carbazoline,9H-Beta-carboline,9HBetacarboline,
2-Azacarbazole,2Azacarbazole,.beta.-Carboline,.beta.Carboline,"2H-Pyrido(3,4-b)indole","2HPyrido(3,4b)indole",UNII-94HMA1I78O,UNII94HMA1I78O,CHEBI:109895,"244-63-3 (Free base).","244633 (Free base).",
MFCD00004956,ML,T4024,1500871,NORHARMAN}

> <pdid>
PD001542

> <targets>
{Endogenous Metabolite,Monoamine Oxidase}

> <classes>
{plant growth inhibitor,mutagen,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{64961}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    5.1933   -1.5062    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16510

> <plate>
PLATE 006

> <well>
E8

> <supplier_cmpd_name>
AR-42

> <ctcr_id>
5408

> <supplier_cmpd_id>
T6392

> <smiles>
CC(C)C(C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2

> <pd_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{HDAC1}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{R4,HDAC-42,HDAC42,CHEMBL191091,"HDAC-42; OSU-HDAC42","HDAC42; OSUHDAC42",N-hydroxy-4-((3-methyl-2-phenylbutanoyl)amino)benzamide,Nhydroxy4((3methyl2phenylbutanoyl)amino)benzamide,N-Hydroxy-4-(3-methy
l-2-phenyl-butyrylamino)-benzamide,NHydroxy4(3methyl2phenylbutyrylamino)benzamide,SCHEMBL675409,HMS3655B16,BDBM50475233,NSC-D-731438,NSCD731438,AKOS032947295,NSC-731438,NSC731438,AK-88132,AK88132,FT-0
689751,FT0689751,T6392,S2244,AR-42,"AR-42 (HDAC-42)"}

> <pdid>
PD038804

> <targets>
{HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{6918801}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5617   -2.9798    0.0000 O   0  0
    1.2626   -2.2300    0.0000 C   0  0
   -0.0361   -2.9805    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 Cl  0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 F   0  0
    2.5629    0.0216    0.0000 C   0  0
    3.8632   -0.7278    0.0000 C   0  0
    5.1516    0.0428    0.0000 C   0  0
    6.4623   -0.6867    0.0000 C   0  0
    6.4859   -2.1865    0.0000 C   0  0
    5.1988   -2.9568    0.0000 C   0  0
    5.2193   -4.4575    0.0000 N   0  0
    3.9304   -5.2265    0.0000 C   0  0
    3.8107   -6.7089    0.0000 S   0  0
    2.3474   -7.0387    0.0000 C   0  0
    1.5816   -5.7490    0.0000 C   0  0
    2.5715   -4.6220    0.0000 N   0  0
    3.8881   -2.2274    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 24 31  2  0
 31 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16511

> <plate>
PLATE 006

> <well>
E9

> <supplier_cmpd_name>
MK-5108

> <ctcr_id>
1373

> <supplier_cmpd_id>
T6068

> <smiles>
OC(=O)C1(CCC(CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3

> <pd_targets>
{AURKA,AURKC,AURKB,INCENP}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{"K5108 (VX689",MK-5108,MK5108,1010085-13-8,1010085138,VX-689,VX689,"MK 5108","MK-5108 (VX-689)","MK5108 (VX689)",UNII-H8J407531S,UNIIH8J407531S,CHEMBL3600873,H8J407531S,"VX 689",MK-5198,MK5198,C22H21
ClFN3O3S,cc-619,cc619,MLS006011047,GTPL8061,SCHEMBL1501371,SCHEMBL1501374,CHEMBL3182444,EX-A093,EXA093,CHEBI:125340,T6068,S2770}

> <pdid>
PD003211

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{24748204}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  1  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  1  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16512

> <plate>
PLATE 006

> <well>
E10

> <supplier_cmpd_name>
3-TYP

> <ctcr_id>
11652

> <supplier_cmpd_id>
T4108

> <smiles>
C1(C2=CN=NN2)=CC=CN=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TY,3-TYP,3TYP,120241-79-4,120241794,"3-(1H-1,2,3-triazol-4-yl)pyridine","3(1H1,2,3triazol4yl)pyridine",3-(2H-triazol-4-yl)pyridine,3(2Htriazol4yl)pyridine,Pyridine(3-TYP),Pyridine(3TYP),"3-(1H-1,2,3-
triazol-4-yl) pyridine","3(1H1,2,3triazol4yl) pyridine","3-(1H-1,2,3-triazol-5-yl)pyridine","3(1H1,2,3triazol5yl)pyridine","3-(1,2,3-triazol-4-yl)pyridine","3(1,2,3triazol4yl)pyridine","Pyridine, 3-(1
H-1,2,3-triazol-5-yl)-","Pyridine, 3(1H1,2,3triazol5yl)",Pyrid,T4108}

> <pdid>

> <targets>
{SIRT1,SIRT2,SIRT3}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9833992}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.0838   -1.5929    0.0000 C   0  0
    3.0494   -0.4439    0.0000 C   0  0
    2.5404    0.9671    0.0000 C   0  0
    1.0640    1.2318    0.0000 C   0  0
    0.5550    2.6428    0.0000 C   0  0
    1.5224    3.7891    0.0000 C   0  0
    2.9989    3.5244    0.0000 C   0  0
    3.5079    2.1134    0.0000 C   0  0
    4.9843    1.8487    0.0000 C   0  0
    5.4934    0.4377    0.0000 C   0  0
    4.5259   -0.7086    0.0000 C   0  0
    5.0349   -2.1196    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
   -0.0036   -2.9947    0.0000 C   0  0
   -0.0009   -1.4946    0.0000 C   0  0
   -1.2986   -0.7422    0.0000 C   0  0
   -2.5990   -1.4898    0.0000 C   0  0
   -2.6018   -2.9898    0.0000 C   0  0
   -1.3042   -3.7422    0.0000 C   0  0
    1.2883   -5.2495    0.0000 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 S   0  0
    3.8864   -5.2585    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16513

> <plate>
PLATE 006

> <well>
E11

> <supplier_cmpd_name>
Cambinol

> <ctcr_id>
11653

> <supplier_cmpd_id>
T4019

> <smiles>
O=c1c(Cc2c3ccccc3ccc2O)c(c2ccccc2)[nH]c(=S)[nH]1

> <pd_targets>
{TSHR,SIRT2,SIRT5,SIRT1,HIF1A,CYP2C9,CYP1A2,CYP2C19,HSD17B10,CYP3A4,SIRT3,SMPD3}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Transcription factor",Enzyme,"Family A G protein-coupled receptor",Eraser,"Cytochrome P450",Oxidoreductase,Hydrolase,"Peptide receptor (family A GPCR)","Hi
stone deacetylase","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Glycohormone receptor","HDAC class III","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cy
tochrome P450 family 3A","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Ceramide turnover","Glycoprotein hormone receptors","3.5.1.- Histone deacetylases (HDACs)","CYP2 famil
y: drug metabolising subset","CYP1 family","CYP3 family","Sphingomyelin phosphodiesterase"}

> <pathway_reactome>
{Disease,"Cell Cycle","Organelle biogenesis and maintenance","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Infectious disease",Mitotic,"Mitochondrial biogenesi
s","RNA Polymerase II Transcription","Cellular responses to stress","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Leishmania infection","M Phase","Transcr
iptional activation of mitochondrial biogenesis","Generic Transcription Pathway","Cellular response to hypoxia","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosy
nthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Oxygen-depende
nt proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","Anti-inflammatory response
 favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation",Xenobiotics,"Biosynthesis of maresins","FOXO-mediated transcription of oxidati
ve stress","metabolic and neuronal genes","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-de
alkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cambinol,14513-15-6,14513156,"SIRT1/2 Inhibitor IV, Cambinol",NSC112546,NSC-112546,MFCD09057543,"NSC 112546",NSC-1125476,NSC1125476,NCIStruc1_001428,NCIStruc1001428,NCIStruc1-001428,"NCIStruc1 001428
",NCIStruc2_001159,NCIStruc2001159,NCIStruc2-001159,"NCIStruc2 001159",CHEMBL491960,SCHEMBL2538372,BDBM29040,DTXSID40390573,HMS3261K21,BCP28973,EX-A1837,EXA1837,ZINC7996283,Tox21_,Tox21,Tox21-,T4019,C
ambinol}

> <pdid>
PD015687

> <targets>
{SIRT1,SIRT2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3246390}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 C   0  0
    3.9020    5.2478    0.0000 O   0  0
    5.1980    2.9955    0.0000 N   0  0
    5.1954    1.4955    0.0000 C   0  0
    6.4993    3.7433    0.0000 C   0  0
    7.7984    2.9933    0.0000 C   0  0
    9.0975    3.7433    0.0000 C   0  0
    9.0975    5.2433    0.0000 C   0  0
    7.7985    5.9933    0.0000 C   0  0
    6.4994    5.2433    0.0000 C   0  0
   10.3973    5.9937    0.0000 C   0  0
   11.6968    5.2445    0.0000 F   0  0
   10.3968    7.4937    0.0000 F   0  0
   11.6960    6.7443    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 13 28  2  0
 28  4  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16514

> <plate>
PLATE 006

> <well>
F2

> <supplier_cmpd_name>
Tasquinimod

> <ctcr_id>
11654

> <supplier_cmpd_id>
T6695

> <smiles>
COc1c2c(ccc1)n(C)c(=O)c(C(=O)N(C)c1ccc(cc1)C(F)(F)F)c2O

> <pd_targets>
{HDAC4}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates chondrocy
te maturation"}

> <broad_targets>
{HDAC4}

> <broad_moa>
{"angiogenesis inhibitor","S100A9 inhibitor"}

> <synonyms>
{Tasquinimod,254964-60-8,254964608,ABR-215050,ABR215050,UNII-756U07KN1R,UNII756U07KN1R,756U07KN1R,"Tasquinimod (INN)",TASQ,Tasquinimod(ABR-215050),Tasquinimod(ABR215050),GTPL8098,SCHEMBL4476895,CHEMBL
2107784,DTXSID90180183,ZINC602397,AOB87360,BCP10352,2746AH,MFCD18251454,s7617,AM84841,CCG-268712,CCG268712,CS-08,CS08,T6695}

> <pdid>
PD016202

> <targets>
{HDAC4,HDAC}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,NF-¦ªb,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{54682876}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   14.7199   -4.3382    0.0000 Cl  0  0
   13.9320   -3.0617    0.0000 C   0  0
   14.6435   -1.7412    0.0000 C   0  0
   13.8556   -0.4648    0.0000 C   0  0
   12.3562   -0.5089    0.0000 C   0  0
   11.5680    0.7673    0.0000 Cl  0  0
   11.6479   -1.8255    0.0000 C   0  0
   12.4326   -3.1059    0.0000 C   0  0
   10.1554   -1.9824    0.0000 C   0  0
    9.1517   -0.8676    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.9382   -2.9695    0.0000 C   0  0
    9.4054   -3.2814    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9940    0.0000 C   0  0
    5.2056   -4.4940    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16515

> <plate>
PLATE 006

> <well>
F3

> <supplier_cmpd_name>
AGK2

> <ctcr_id>
8345

> <supplier_cmpd_id>
T6371

> <smiles>
Clc1ccc(Cl)c(c1)c2oc(cc2)\C=C(C#N)\C(=O)Nc3cccc4ncccc34

> <pd_targets>
{SIRT1,SIRT2,SIRT3,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,"Histone deacetylase","Protein Kinase","HDAC class III","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP
 subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.5.1.- Histone deacetylases (HDACs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","FOXO-mediated transcription","Mitotic Metaphase and Anaphase","Tran
scriptional Regulation by TP53","Regulation of FOXO transcriptional activity by acetylation","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Regula
tion of TP53 Activity","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AGK2,AGK-2,304896-28-4,304896284,"AGK 2",UNII-DDF0L8606A,UNIIDDF0L8606A,"2-Cyano-3-(5-(2,5-dichlorophenyl)-2-furanyl)-N-5-quinolinyl-2-propenamide","2Cyano3(5(2,5dichlorophenyl)2furanyl)N5quinolinyl2
propenamide",CHEMBL224864,DDF0L8606A,MFCD01909444,"2-Propenamide, 2-cyano-3-(5-(2,5-dichlorophenyl)-2-furanyl)-N-5-quinolinyl-","2Propenamide, 2cyano3(5(2,5dichlorophenyl)2furanyl)N5quinolinyl","Sirtu
in 2 I",T6371,3233}

> <pdid>
PD003459

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2130404}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    8.3381   -0.8432    0.0000 F   0  0
    6.8516   -1.0438    0.0000 C   0  0
    5.9346    0.1432    0.0000 C   0  0
    4.4481   -0.0574    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 N   0  0
   -0.6913   -4.0797    0.0000 S   0  0
   -0.2276   -5.5062    0.0000 O   0  0
    0.7759   -4.3916    0.0000 O   0  0
   -2.1595   -3.7683    0.0000 C   0  0
   -3.1627   -4.8835    0.0000 C   0  0
   -4.6300   -4.5722    0.0000 C   0  0
   -5.0942   -3.1458    0.0000 C   0  0
   -4.0910   -2.0307    0.0000 C   0  0
   -2.6236   -2.3419    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16516

> <plate>
PLATE 006

> <well>
F4

> <supplier_cmpd_name>
CAY10602

> <ctcr_id>
11655

> <supplier_cmpd_id>
T4062

> <smiles>
Fc1ccc(cc1)n1c2nc3ccccc3nc2c(c1N)S(=O)(=O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CAY10602,374922-43-7,374922437,"1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo(2,3-b)quinoxalin-2-amine","1(4fluorophenyl)3(phenylsulfonyl)1Hpyrrolo(2,3b)quinoxalin2amine",CHEMBL3941013,"3-(benzene
sulfonyl)-1-(4-fluorophenyl)pyrrolo(3,2-b)quinoxalin-2-amine","3(benzenesulfonyl)1(4fluorophenyl)pyrrolo(3,2b)quinoxalin2amine",C22H15FN4O2S,1-(4-Fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo,1(4Fluorop
henyl)3(phenylsulfonyl)1Hpyrrolo,T4062}

> <pdid>
PD019642

> <targets>
{SIRT1}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{1915791}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16517

> <plate>
PLATE 006

> <well>
F5

> <supplier_cmpd_name>
Splitomicin

> <ctcr_id>
11656

> <supplier_cmpd_id>
T6678

> <smiles>
O=C1CCc2c3ccccc3ccc2O1

> <pd_targets>
{SIRT1,HSD17B10,CYP2C9,CYP1A2,SIR2,CYP2C19,HPGD,GLA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,"Cytochrome P450",Hydrolase,"Histone deacetylase","Cytochrome P450 family 2","Cytochrome P450 family 1","HDAC class III","Cytochrome P450 family 2C
","Cytochrome P450 family 1A","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","3.5.1.- Histone deacetylases (HDACs)","CYP2 family: drug metabolising subset","CYP1 family","Prostaglandin synthases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","Generic Transcription Pathwa
y","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","FOXO-mediated transcription"
,"Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","Regulation of FOXO transcriptional activity by acetylation",Xenobiotics,"Biosynthesis
 of D-series resolvins","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{5690-03-9,5690039,Splitomycin,"1,2-Dihydro-3H-naphtho(2,1-b)pyran-3-one","1,2Dihydro3Hnaphtho(2,1b)pyran3one",1H-benzo(f)chromen-3(2H)-one,1Hbenzo(f)chromen3(2H)one,"1,2-dihydrobenzo(f)chromen-3-one"
,"1,2dihydrobenzo(f)chromen3one",CHEMBL86537,CHEBI:75272,MFCD08705254,"1H,2H,3H-naphtho(2,1-b)pyran-3-one","1H,2H,3Hnaphtho(2,1b)pyran3one",1,2-dihydro-3h-benzo(f)chro,2dihydro3hbenzo(f)chro,T6678,Spl
itomicin}

> <pdid>
PD000464

> <targets>
{SIRT2p}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{5269}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 34 33  0  0  0  0            999 V2000
   11.3933    0.3689    0.0000 H   0  3
    8.8933    0.3689    0.0000 O   0  0
    6.3933    0.3689    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 O   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -7.8010    2.9932    0.0000 O   0  0
   -9.0971    0.7409    0.0000 N   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6975    0.7386    0.0000 C   0  0
  -12.9965    1.4886    0.0000 C   0  0
  -12.9966    2.9886    0.0000 C   0  0
  -11.6976    3.7386    0.0000 C   0  0
  -10.3985    2.9887    0.0000 C   0  0
  -14.2948    3.7417    0.0000 C   0  0
  -15.5951    2.9939    0.0000 O   0  0
  -14.2927    5.2425    0.0000 N   0  0
  -15.5902    5.9951    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 15 31  1  0
 31 32  2  0
 32 33  1  0
 33 13  1  0
 33 34  2  0
 34 10  1  0
M  CHG  2   1   1   3  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16518

> <plate>
PLATE 006

> <well>
F6

> <supplier_cmpd_name>
Givinostat hydrochloride monohydrate

> <ctcr_id>
6543

> <supplier_cmpd_id>
T6279

> <smiles>
[H+].O.[Cl-].CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1

> <pd_targets>
{HDAC9,HDAC6,HDAC2,HDAC5,HDAC4,HDAC3,HDAC7,HDAC8,HDAC1,HD1B}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Disorders of Developmental
 Biology",Mitotic,"Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Disorders of Nervous System Development","M Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcript
ional regulation by RUNX2","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 re
gulates bone development","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity throug
h Acetylation","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{732302-99-7,732302997,"Givinostat Hydrochloride Hydrate","ITF2357 (Givinostat)","Givinostat hydrochloride monohydrate","Givinostat HCl hydrate","Givinostat (ITF2357)","732302-99-7 (HCl hydrate)","732
302997 (HCl hydrate)","Givinostat (hydrochloride monohydrate)",C15H14,T6279,S2170}

> <pdid>
PD046520

> <targets>
{HDAC}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9804991,52914048}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.6531  -10.0886    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16519

> <plate>
PLATE 006

> <well>
F7

> <supplier_cmpd_name>
PCI-34051

> <ctcr_id>
909

> <supplier_cmpd_id>
T6325

> <smiles>
COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1

> <pd_targets>
{HDAC7,HDAC10,HDAC1,HDAC6,HDAC8,HDAC2,HDAC3,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental Biology","RNA Polymerase II Trans
cription",Mitotic,"Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive 
developmental disorders","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of 
function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Mitotic Anaphase","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{CI3405,PCI-34051,PCI34051,950762-95-5,950762955,"PCI 34051",N-hydroxy-1-(4-methoxybenzyl)-1H-indole-6-carboxamide,Nhydroxy1(4methoxybenzyl)1Hindole6carboxamide,UNII-PUI52VXV61,UNIIPUI52VXV61,N-hydrox
y-1-((4-methoxyphenyl)methyl)indole-6-carboxamide,Nhydroxy1((4methoxyphenyl)methyl)indole6carboxamide,PUI52VXV61,CHEMBL2170177,N-Hydroxy-1-((4-methoxyphenyl)methyl)-1H-indole-6,NHydroxy1((4methoxyphen
yl)methyl)1Hindole6,T6325,S2012}

> <pdid>
PD003631

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24753719}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1969    1.5004    0.0000 C   0  0
   -6.4959    2.2504    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8102   -3.8625    0.0000 C   0  0
   -3.3444   -5.2884    0.0000 C   0  0
   -1.8444   -5.2860    0.0000 C   0  0
   -1.3832   -3.8587    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  3  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 23 29  1  0
 29 16  1  0
 29 30  2  3
 30 13  1  0
 11 31  1  0
 31 32  2  3
 32  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16520

> <plate>
PLATE 006

> <well>
F8

> <supplier_cmpd_name>
ON123300

> <ctcr_id>
11657

> <supplier_cmpd_id>
T6920

> <smiles>
CN1CCN(CC1)C1=CC=C(NC2=NC=C3C=C(C#N)C(=O)N(C4CCCC4)C3=N2)C=C1

> <pd_targets>
{FLT3,FYN,CSF1R,NUAK1,ABL1,CCNA2,CDK2,CCND1,CDK4,FGFR1,PDGFRB,PIK3CD,CDK6,CCNE1,CCNT1,CDK9,CCNB1,CDK1,CDK5,CDK5R1,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family
","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Abl family","CMGC protein kinase CDK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase SrcA","CAMK protein kinase Nua
K subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","TK: Tyrosine kinase","CAMK-like (CAMK
L) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rec
eptor family","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Immune System","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Signaling by Insulin receptor","HIV Infection","Generi
c Transcription Pathway","Leishmania infection","Signaling by FGFR in disease","PIP3 activates AKT signaling","Signaling by Interleukins","Insulin receptor signalling cascade","Host Interactions of HI
V factors","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","Parasite infection","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network",Interleukin-3,"
Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","Leishmania phagocytosis","FGFR1 mutant rece
ptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin receptor SHC signaling","PI3K Cascade","Nef and signal transduction","Regulation of TP53 Activity through Phosphorylation
","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
{CDK4,NUAK1,PDGFRB}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{DB-100781,DB100781,A12584,Q27287291,ON123300,1357470-29-1,1357470291,ON-123300,UNII-QJ8RO3296G,UNIIQJ8RO3296G,QJ8RO3296G,CHEMBL3115681,"ON 123300",SCHEMBL10050883,BCP19186,EX-A1111,EXA1111,BDBM504475
12,MFCD28411414,NSC802100,s8161,AKOS030526450,ZINC103269269,CCG-268995,CCG268995,CS-5570,CS5570,NSC-802100,T6920}

> <pdid>
PD071531

> <targets>
{CDK,AMPK}

> <classes>
{Cell Cycle/Checkpoint,Cell Cycle/DNA Damage,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{56649281}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    4.6580    2.9476    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 N   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9057   -5.2499    0.0000 N   0  0
   -4.0459   -3.7693    0.0000 N   0  0
   -5.5136   -3.4597    0.0000 C   0  0
   -6.2616   -4.7599    0.0000 C   0  0
   -5.2561   -5.8731    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  4  8  2  3
  8  7  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 10 18  1  0
 18 19  2  3
 19  7  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 28  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16521

> <plate>
PLATE 006

> <well>
F9

> <supplier_cmpd_name>
LDC4297

> <ctcr_id>
11658

> <supplier_cmpd_id>
T4051

> <smiles>
CC(C)C(C=NN12)=C1N=C(OC3CNCCC3)N=C2NCC4=CC=CC=C4N5N=CC=C5

> <pd_targets>
{CDK2,CDK1,CDK9,CDK7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfami
ly"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK1 subfamily","CDK9 subfamily","CDK7 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcription",Mitotic,"Infectious disease","Generic Transcription Pathway","Regulation of mitotic cell cycle","HIV Infection
","Transcriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","HIV Life Cycle","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of m
itotic proteins","Late Phase of HIV Life Cycle","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","Regulation of 
TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of 
Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LDC4297,1453834-21-3,1453834213,LDC-4297,CHEMBL4562323,"LDC 4297","LDC4297 (LDC044297)",SCHEMBL15224676,CHEBI:144671,BCP20371,EX-A2533,EXA2533,BDBM50526793,LCD044297,s7992,"LDC 4297;LDC-4297","LDC 42
97;LDC4297",ACN-045522,ACN045522,CCG-269044,CCG269044,CS-6871,CS6871,AK688998,BS-15141,BS15141,HY-12653,HY12653,T4051}

> <pdid>
PD063673

> <targets>
{CDK,CDK7,HSV}

> <classes>
{Cell Cycle/Checkpoint,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{78161839}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    5.1009    2.6017    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    9.6026    2.6133    0.0000 C   0  0
   10.3481    3.9149    0.0000 C   0  0
    9.5936    5.2113    0.0000 C   0  0
   10.3421    6.5121    0.0000 O   0  0
   11.8421    6.5152    0.0000 C   0  0
    8.0936    5.2061    0.0000 C   0  0
    7.3360    6.5017    0.0000 O   0  0
    5.8360    6.4943    0.0000 C   0  0
    7.3481    3.9045    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16  4  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 18  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16522

> <plate>
PLATE 006

> <well>
F10

> <supplier_cmpd_name>
ZINC00881524

> <ctcr_id>
11659

> <supplier_cmpd_id>
T4095

> <smiles>
O=C(Nc1nc2c(CCc3c2cccc3)s1)Cc1ccc(OC)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC00881524,557782-81-7,557782817,"N-(4,5-dihydronaphtho(1,2-d)thiazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide","N(4,5dihydronaphtho(1,2d)thiazol2yl)2(3,4dimethoxyphenyl)acetamide","ZINC00881524 (ROC
K inhibitor)",ZINC881524,BCP25184,EX-A1504,EXA1504,s8448,AKOS001072293,ZINC-00881524,CCG-268409,CCG268409,CS-6520,CS6520,MCULE-2808610865,MCULE2808610865,BS-17128,BS17128,T4095}

> <pdid>
PD063701

> <targets>
{ROCK}

> <classes>
{"Cell Cycle/Checkpoint","Stem Cells"}

> <pubchem_cids>
{1138914}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 N   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16523

> <plate>
PLATE 006

> <well>
F11

> <supplier_cmpd_name>
PHA767491 HCl

> <ctcr_id>
2552

> <supplier_cmpd_id>
T6940

> <smiles>
O=C1NCCc2[nH]c(cc12)c3ccncc3

> <pd_targets>
{ROCK1,MAPK12,PRKCQ,PRKD2,PKN2,GSK3B,CDK2,PLK1,SLK,PRKCD,RPS6KB1,HIPK4,ACVR1,CDK8,CDK1,CDC7,RPS6KA4,MAPKAPK2,MAPK13,MAPKAPK3,RPS6KA5,CDK9,CHEK2,PRKACA,MKNK2,PRKG1,CSNK2A1,GSK3A,CDK5,CDC42BPA,PLK4,PASK
,DAPK3,MINK1,DYRK3,DYRK4,ROCK2,JAK3,MARK2,MKNK1,CSNK1G2,BRSK1,RPS6KA3,PRKG2,CLK2,TAOK1,CSNK1D,NEK4,CSNK1G1,CLK4,MAPK1,PRKCZ,CSNK1G3,PLK3,SGK2,LRRK2,STK17A,PRKX,IRAK4,PIM3,PBK,MAP4K2,PRKD3,HIPK2,MAPKAP
K5,AKT1,DYRK1A,DYRK1B,IRAK1,CSNK1A1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CMGC protein kinase group","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","TKL protein kinase group","T
K protein kinase group","CK1 protein kinase group","AGC protein kinase DMPK family","CMGC protein kinase MAPK family","AGC protein kinase PKC family","CAMK protein kinase PKD family","AGC protein kina
se PKN family","CMGC protein kinase GSK family","CMGC protein kinase CDK family","Other protein kinase PLK family","STE protein kinase STE20 family","AGC protein kinase RSK family","CMGC protein kinas
e DYRK family","TKL protein kinase STKR family","Other protein kinase CDC7 family","CAMK protein kinase MAPKAPK family","CAMK protein kinase RAD53 family","AGC protein kinase PKA family","AGC protein 
kinase PKG family","Other protein kinase CK2 family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK family","Tyrosine protein kinase JakA family","CK1 protein kinase CK1 family","CMGC pr
otein kinase CLK family","Other protein kinase NEK family","AGC protein kinase SGK family","TKL protein kinase LRRK family","TKL protein kinase IRAK family","CAMK protein kinase PIM family","Other pro
tein kinase TOPK family","AGC protein kinase AKT family","AGC protein kinase ROCK subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase CDC2 subf
amily","STE protein kinase SLK subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase HIPK subfamily","TKL protein kinase STKR1","CMGC protein kinase CDK8 subfamily","AGC protein kinase MS
K subfamily","CAMK protein kinase MAPKAPK subfamily","CMGC protein kinase CDK9 subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase GEK subfamily","C
AMK protein kinase PASK subfamily","STE protein kinase MSN subfamily","CMGC protein kinase Dyrk2 subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinas
e RSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase ERK1","AGC protein kinase PKC iota subfamily","CK1 protein kinase CK1-g","STE protein kinase KHS subfamily","CMGC protein kinas
e Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kin
ases","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","DMPK family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (
PKC) family","Protein kinase D (PKD) family","Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","Cyclin-dependent kinase (CDK) family","Other protein kinases","STE20 family","RSK 
family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CAMK-like (CAMKL) family","Protein 
kinase A (PKA) family","Protein kinase G (PKG) family","Death-associated kinase (DAPK) family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","CLK family","SGK family","PIM family","Akt (Protein
 kinase B","PKB) family","Rho kinase","p38 subfamily","Delta subfamily","GSK subfamily","CDK1 subfamily","Polo-like kinase (PLK) family","SLK subfamily","p70 subfamily","HIPK subfamily","Receptor seri
ne/threonine kinase (RSTK) family","CDK8 subfamily","CDC7 family","MSK subfamily","MAPKAPK subfamily","CDK9 subfamily","CHK1 subfamily","MKN subfamily","Casein kinase 2 (CK2) family","CDK5 subfamily",
"GEK subfamily","PASK subfamily","MSN subfamily","Dyrk2 subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","MARK subfamily","BRSK subfamily","RSK subfamily","TAO subfamily","NIMA (ne
ver in mitosis gene a)- related kinase (NEK) family","ERK subfamily","Iota subfamily","Leucine-rich repeat kinase (LRRK) family","Interleukin-1 receptor-associated kinase (IRAK) family","TOPK family",
"KHS subfamily","Type I receptor serine/threonine kinases","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Cell Cycle","Immune System",Hemostasis,"Programmed Cell Death","Cellular responses to external stim
uli","Transport of small molecules","Nervous system development","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Metabolism of lipids","Signaling by Rho GTPases","Infectious disease","RN
A Polymerase II Transcription",Mitotic,"Intracellular signaling by second messengers","MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immun
e System","Platelet homeostasis",Apoptosis,"Cellular responses to stress","Cytokine Signaling in Immune system","MAPK family signaling cascades","Signaling by Nuclear Receptors","Ion channel transport
","Signaling by Non-Receptor Tyrosine Kinases","Axon guidance","Signaling by NTRKs","GPCR downstream signalling","Sphingolipid metabolism","RHO GTPase Effectors","SARS-CoV Infections","Generic Transcr
iption Pathway","Mitotic G2-G2/M phases","DAG and IP3 signaling","mTORC1-mediated signalling","Signaling by NOTCH1 in Cancer","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition",
"Toll-like Receptor Cascades","HIV Infection","Nitric oxide stimulates guanylate cyclase","Caspase activation via extrinsic apoptotic signalling pathway","Cellular Senescence","Signaling by Interleuki
ns","Signaling by FGFR","MAPK1/MAPK3 signaling","M Phase","ESR-mediated signaling","Stimuli-sensing channels","Signaling by PTK6","Leishmania infection","Signaling by WNT in cancer","Semaphorin intera
ctions","Signaling by NTRK1 (TRKA)","G alpha (i) signalling events","Sphingolipid de novo biosynthesis","RHO GTPases activate PKNs","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","G2/M Tr
ansition","CaM pathway","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","APC/C-mediated degradation of cell cycle proteins","G1/S Transition","L1CAM interactions","Toll Like Receptor 5 (TLR5) C
ascade","HIV Life Cycle","cGMP effects","Caspase activation via Dependence Receptors in the absence of ligand","Oxidative Stress Induced Senescence","Interleukin-2 family signaling","Signaling by FGFR
4","RAF/MAP kinase cascade","Mitotic Metaphase and Anaphase","Extra-nuclear estrogen signaling","PTK6 promotes HIF1A stabilization","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR
2) Cascade","G0 and Early G1","Signaling by AMER1 mutants","Sema4D in semaphorin signaling","Signalling to ERKs","Visual phototransduction","SARS-CoV-1 Genome Replication and Transcription","Regulatio
n of TP53 Activity","Centrosome maturation","Calmodulin induced events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic p
roteins","Activation of the pre-replicative complex","Recycling pathway of L1","MyD88 cascade initiated on plasma membrane","Late Phase of HIV Life Cycle","Interleukin-15 signaling","Negative regulati
on of FGFR4 signaling","RAS processing","Mitotic Anaphase","Estrogen-stimulated signaling through PRKCZ","Anti-inflammatory response favouring Leishmania parasite infection","Toll Like Receptor TLR6:T
LR2 Cascade","Truncations of AMER1 destabilize the destruction complex","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","The phototransduction cascade","Replication of the
 SARS-CoV-1 genome","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degradation of mitotic
 proteins","MAP kinase activation","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","Spry regulation of FGF signaling","Separation of Sister Chromatids","ADORA2B
 mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","p38MAPK events",Inactivation,"recovery and regulation of the phototransduction cascade","Regu
lation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear even
ts mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation","Tat-mediated elo
ngation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{CDK1,RPS6KB1}

> <broad_moa>
{"CDC inhibitor"}

> <synonyms>
{PHA-767491,PHA767491,845714-00-3,845714003,CAY10572,"PHA 767491","compound 8 (PMID: 17480064)","2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo(3,2-c)pyridin-4-one","2pyridin4yl1,5,6,7tetrahydropyrrolo(3,2c
)pyridin4one",PHA-767491A,PHA767491A,CAY10572(PHA-767491),CAY10572(PHA767491),"1,5,6,7-Tetrahydro-2-(4-pyridinyl)-4H-pyrrolo(3,2-c)pyridin-4-one","1,5,6,7Tetrahydro2(4pyridinyl)4Hpyrrolo(3,2c)pyridin4
one",2-(pyrid,2(pyrid,T6940,S2742,"EMD 217707","PHA767491 HCl",217707}

> <pdid>
PD010690

> <targets>
{CDK,"Cdc7/Cdk9 Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{11715767}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -0.0034   -2.0001    0.0000 C   0  0
   -0.0049   -3.0001    0.0000 C   0  0  2  0  0  0
    1.2941   -3.7520    0.0000 N   0  0
    2.5951   -3.0038    0.0000 P   0  0
    2.5930   -4.5038    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8940   -3.7557    0.0000 O   0  0
    5.1951   -3.0075    0.0000 C   0  0
    6.4940   -3.7594    0.0000 C   0  0  1  0  0  0
    6.6272   -5.2407    0.0000 O   0  0
    8.0934   -5.5572    0.0000 C   0  0  1  0  0  0
    8.6995   -6.9301    0.0000 N   0  0
    7.7207   -8.0690    0.0000 C   0  0
    8.2215   -9.4829    0.0000 C   0  0
    9.6964   -9.7562    0.0000 C   0  0
   10.1972  -11.1701    0.0000 N   0  0
   10.6705   -8.6155    0.0000 N   0  0
   10.1697   -7.2016    0.0000 C   0  0
   11.1434   -6.0606    0.0000 O   0  0
    8.8475   -4.2605    0.0000 C   0  0
    9.7070   -5.4898    0.0000 F   0  0
    9.4416   -2.8832    0.0000 F   0  0
    7.8474   -3.1426    0.0000 C   0  0  2  0  0  0
    8.1551   -1.6745    0.0000 O   0  0
   -1.3059   -3.7483    0.0000 C   0  0
   -1.3080   -5.2483    0.0000 O   0  0
   -2.6048   -2.9964    0.0000 O   0  0
   -3.9059   -3.7446    0.0000 C   0  0
   -5.2048   -2.9927    0.0000 C   0  0
   -6.5063   -3.7386    0.0000 C   0  0
   -7.8029   -2.9845    0.0000 C   0  0
   -7.7982   -1.4845    0.0000 C   0  0
   -6.4968   -0.7386    0.0000 C   0  0
   -5.2002   -1.4927    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 15  1  0
 29 30  1  1
  2 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16524

> <plate>
PLATE 006

> <well>
G2

> <supplier_cmpd_name>
Acelarin

> <ctcr_id>
11660

> <supplier_cmpd_id>
T4060

> <smiles>
C[C@H](NP(=O)(Oc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)OCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{acelarin,840506-29-8,840506298,NUC-1031,NUC1031,UNII-XCL1K2T28K,UNIIXCL1K2T28K,XCL1K2T28K,CPF-31,CPF31,"Fosgemcitabine palabenamide, p(rs)-","Fosgemcitabine palabenamide, p(rs)","Acelarin (NUC-1031)"
,"Acelarin (NUC1031)",AcelarinNUC1031,CHEMBL3126004,SCHEMBL16769342,AMY38903,EX-A4416,EXA4416,s9649,CS-6147,CS6147,DB15057,SB16795,HY-100885,HY100885,"UNII-XCL1K2T28K c","UNIIXCL1K2T28K c",T4060,Acela
rin}

> <pdid>
PD048105

> <targets>
{DNA synthesis,DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11169170}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    7.6017   -1.8984    0.0000 Cl  0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0076    0.0000 N   0  0
    5.1958   -1.5068    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.8976    0.7463    0.0000 C   0  0
    5.1966    1.4963    0.0000 C   0  0
    5.1966    2.9963    0.0000 C   0  0
    3.8976    3.7463    0.0000 C   0  0
    2.5985    2.9963    0.0000 C   0  0
    2.5985    1.4963    0.0000 C   0  0
    1.2995    0.7463    0.0000 C   0  0
   -0.0018    1.4940    0.0000 C   0  0
   -1.3005    0.7418    0.0000 N   0  0
   -1.2993   -0.7591    0.0000 N   0  0
   -2.5980   -1.5113    0.0000 C   0  0
   -2.7368   -2.9921    0.0000 N   0  0
   -4.2042   -3.3030    0.0000 C   0  0
   -4.9534   -2.0035    0.0000 C   0  0
   -3.9490   -0.8894    0.0000 N   0  0
    1.2995   -0.7537    0.0000 C   0  0
    0.0005   -1.5037    0.0000 C   0  0
    0.0005   -3.0037    0.0000 C   0  0
    1.2995   -3.7537    0.0000 C   0  0
    2.5986   -3.0037    0.0000 C   0  0
    2.5986   -1.5037    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  9  1  0
 30 25  1  0
  5 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16525

> <plate>
PLATE 006

> <well>
G3

> <supplier_cmpd_name>
Bisantrene

> <ctcr_id>
329

> <supplier_cmpd_id>
T4047

> <smiles>
Cl.C1CN=C(N\N=C/c2c3ccccc3c(\C=N/NC4=NCCN4)c5ccccc25)N1

> <pd_targets>
{NQO1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of polyamines","Regulation of ornithine decarboxylase (ODC)"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{NSC-337766,NSC337766,SCHEMBL4773,CHEMBL1979684,"9, bis(4,5-dihydro-1H-imidazol-2-ylhydrazone),dihydrochloride","9, bis(4,5dihydro1Himidazol2ylhydrazone),dihydrochloride","9, bis((4,5-dihydro-1H-imida
zol-2-yl)hydrazone), dihydrochloride","9, bis((4,5dihydro1Himidazol2yl)hydrazone), dihydrochloride",T4047,"NSC 337766",Bisantrene,"Bisantrene hydrochloride"}

> <pdid>
PD052218

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{6326620}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    1.2996   -2.2502    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  5
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2  11   1  13  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16526

> <plate>
PLATE 006

> <well>
G4

> <supplier_cmpd_name>
BTB-1

> <ctcr_id>
11661

> <supplier_cmpd_id>
T4029

> <smiles>
O=S(=O)(c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KIF18A}

> <broad_moa>
{"mitotic kinesin inhibitor"}

> <synonyms>
{TB,86030-08-2,86030082,4-Chloro-2-nitro-1-(phenylsulfonyl)benzene,4Chloro2nitro1(phenylsulfonyl)benzene,BTB-1,BTB1,1-(benzenesulfonyl)-4-chloro-2-nitrobenzene,1(benzenesulfonyl)4chloro2nitrobenzene,"
4-Chloro-2-nitrodiphenyl sulfone","4Chloro2nitrodiphenyl sulfone","BTB 1",NSC156750,4-Chloro-2-nitrodiphenylsulfone,4Chloro2nitrodiphenylsulfone,1-Benzenesulfonyl-4-chloro-2-nitro-benzene,1Benzenesulf
onyl4chloro2nitrobenzene,"NSC 156750",T4029}

> <pdid>
PD016479

> <targets>
{mitotic kinesin Kif18A,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{291461}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 S   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.1107   -6.9172    0.0000 C   0  0
    5.2311   -8.1322    0.0000 O   0  0
    7.6035   -7.0719    0.0000 N   0  0
    8.2168   -8.4417    0.0000 C   0  0  1  0  0  0
    9.7096   -8.5964    0.0000 C   0  0
   10.3229   -9.9662    0.0000 C   0  0
   11.8157  -10.1210    0.0000 C   0  0
   12.6952   -8.9059    0.0000 O   0  0
   12.4286  -11.4900    0.0000 O   0  0
    7.3392   -9.6593    0.0000 C   0  0
    5.8469   -9.5077    0.0000 O   0  0
    7.9537  -11.0276    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  7  1  0
 14 15  2  0
 15  4  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16527

> <plate>
PLATE 006

> <well>
G5

> <supplier_cmpd_name>
Raltitrexed

> <ctcr_id>
1323

> <supplier_cmpd_id>
T6632

> <smiles>
CN(Cc1ccc2N=C(C)NC(=O)c2c1)c3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <pd_targets>
{TYMS,THYA,DHFR,DFRA17,FOLR2,SLC19A1,FOLR1,SLC46A1,FPGS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Transferase,Oxidoreductase,"Electrochemical transporter",Ligase,"SLC superfamily of solute carriers","SLC19 family of vitamin transporters","SLC46 family of fol
ate transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"2.1.1.- Methyltransferases","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC19 family of vitamin transporters","SLC46 family of folate transporters"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins",Mitotic,"Metabolism of vitamins and cofactors","Post-translational protein modification","Mitotic G1 phase and G1/S transition","Metabolism of water-s
oluble vitamins and cofactors","Asparagine N-linked glycosylation","G1/S Transition","Metabolism of folate and pterines","Transport to the Golgi and subsequent modification","G1/S-Specific Transcripti
on","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RALTITREXED,S1192,Raltitrexed,CPD000469217,T6632,SAM001246796}

> <pdid>
PD002892

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{104758}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    9.1168    9.2901    0.0000 C   0  0
    7.6256    9.1281    0.0000 C   0  0
    6.7396   10.3385    0.0000 C   0  0
    5.2484   10.1764    0.0000 C   0  0
    4.3625   11.3868    0.0000 C   0  0
    4.6431    8.8040    0.0000 N   0  0
    5.5290    7.5935    0.0000 C   0  0
    4.9262    6.2190    0.0000 S   0  0
    5.8143    5.0092    0.0000 C   0  0
    5.2115    3.6348    0.0000 C   0  0
    3.7206    3.4702    0.0000 O   0  0
    6.0996    2.4249    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.0317    0.7359    0.0000 S   0  0
    7.0203    7.7556    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
 16 28  1  0
 28 13  1  0
  7 29  2  0
 29  2  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16528

> <plate>
PLATE 006

> <well>
G6

> <supplier_cmpd_name>
SirReal2

> <ctcr_id>
11662

> <supplier_cmpd_id>
T6984

> <smiles>
Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1

> <pd_targets>
{SIRT2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT2}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{SirReal2,709002-46-0,709002460,"SirReal 2",CHEMBL3770903,C22H20N4OS2,1848251-24-0,1848251240,SirReal-2,3TE,SCHEMBL20609259,"SirReal2, >=98 (HPLC)",ZINC818861,BDBM50148781,s7845,STL019057,AKOS00065121
6,CCG-268892,CCG268892,MCULE-6908094772,MCULE6908094772,NCGC00387496-01,NCGC0038749601,NCGC00387496-03,NCGC0038749603,HY-100,HY100,T6984}

> <pdid>
PD016464

> <targets>
{SIRT2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{1096292}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9051   -5.2503    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16529

> <plate>
PLATE 006

> <well>
G7

> <supplier_cmpd_name>
HAMNO

> <ctcr_id>
1852

> <supplier_cmpd_id>
T4311

> <smiles>
Oc1ccc2ccccc2c1\C=N\c3ccccc3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HAMNO,138736-73-9,138736739,NSC111847,894-93-9,894939,1-(((2-Hydroxyphenyl)imino)methyl)-2-naphthol,1(((2Hydroxyphenyl)imino)methyl)2naphthol,(1E)-1-((2-hydroxyanilino)methylidene)naphthalen-2-one,(1
E)1((2hydroxyanilino)methylidene)naphthalen2one,(1Z)-1-((2-hydroxyanilino)methylidene)naphthalen-2-one,(1Z)1((2hydroxyanilino)methylidene)naphthalen2one,MLS000737724,NSC-111847,1-(((2-HYDROXYPHENYL)IM
IN,1(((2HYDROXYPHENYL)IMIN,"NSC 111847"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{85895}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.0973   -1.4878    0.0000 Na  0  3
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.2568    0.5852    0.0000 S   0  0
   -5.6819    1.0556    0.0000 C   0  0
   -5.9881    2.5249    0.0000 C   0  0
   -4.8690    3.5237    0.0000 O   0  5
   -7.4125    2.9951    0.0000 O   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   1   1  15  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16530

> <plate>
PLATE 006

> <well>
G8

> <supplier_cmpd_name>
GJ103 sodium salt

> <ctcr_id>
11664

> <supplier_cmpd_id>
T4251

> <smiles>
[Na+].COc1cccc(c1)-n1c(SCC([O-])=O)nnc1-c1ccccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GJ103 sodium salt",1459687-96-7,1459687967,"GJ-103 sodium","GJ103 sodium","GJ-103 sodium salt","GJ103 (sodium salt)","1459687-96-7 (sodium),","1459687967 (sodium),",SCHEMBL15264298,BCP25105,CS-6289,
CS6289,HY-101203A,HY101203A,AK687966,T4251}

> <pdid>

> <targets>
{ATM}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{71748052}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
   -3.8911    9.7534    0.0000 C   0  0
   -5.1878   10.5074    0.0000 O   0  0
   -2.5892   10.5001    0.0000 N   0  0
   -2.5840   12.0009    0.0000 C   0  0
   -1.2822   12.7477    0.0000 C   0  0
   -1.2770   14.2485    0.0000 C   0  0
    0.0231   14.9967    0.0000 C   0  0
    0.0252   16.4967    0.0000 C   0  0
   -1.2727   17.2486    0.0000 C   0  0
   -1.2706   18.7486    0.0000 Cl  0  0
   -2.5728   16.5004    0.0000 C   0  0
   -2.5750   15.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16531

> <plate>
PLATE 006

> <well>
G9

> <supplier_cmpd_name>
YU238259

> <ctcr_id>
11665

> <supplier_cmpd_id>
T4339

> <smiles>
COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCCc3ccc(Cl)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YU238259,1943733-16-1,1943733161,YU-238259,SCHEMBL17912765,BCP20794,EX-A1829,EXA1829,s8379,ZINC669685255,CCG-269331,CCG269331,BS-16400,BS16400,HY-19977,HY19977,AK00779519,CS-0017546,CS0017546,T4339}

> <pdid>
PD078310

> <targets>
{HDR,DNA-PK}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{121473004}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -4.0196   -1.4569    0.0000 C   0  0
   -3.2676   -2.7548    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  5
    2.5972    1.5031    0.0000 N   0  3
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  4  13   1  15  -1  16   1  18  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16532

> <plate>
PLATE 006

> <well>
G10

> <supplier_cmpd_name>
Tretazicar

> <ctcr_id>
11666

> <supplier_cmpd_id>
T6798

> <smiles>
NC(=O)c1c(cc(c(c1)N1CC1)[N+](=O)[O-])[N+](=O)[O-]

> <pd_targets>
{CYP3A4,NFSA,BLM,MAPT,PMP22}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Neuronal System","Developmental Biology","Metabolism of lipids","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Nervous system development","Biosynt
hesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell mye
lination","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Biosynthesis of mares
ins","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream
 of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NQO2}

> <broad_moa>
{"DNA replication inhibitor"}

> <synonyms>
{Tretazicar,21919-05-1,21919051,"CB 1954",CB1954,"5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE","5(AZIRIDIN1YL)2,4DINITROBENZAMIDE","5-(1-Aziridinyl)-2,4-dinitrobenzamide","5(1Aziridinyl)2,4dinitrobenzamide
","5-Aziridino-2,4-dinitrobenzamide","5Aziridino2,4dinitrobenzamide",CB-1954,"5-Aziridinyl-2,4-dinitrobenzamide","5Aziridinyl2,4dinitrobenzamide","2,4-Dinitroethyleneiminobenzamide","2,4Dinitroethylen
eiminobenzamide",Benzamid,T6798}

> <pdid>
PD002790

> <targets>
{DNA alkylator,DNA Alkylator/Crosslinker}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{89105}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 P   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 Cl  0  0
    3.9010   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16533

> <plate>
PLATE 006

> <well>
G11

> <supplier_cmpd_name>
Palifosfamide

> <ctcr_id>
11667

> <supplier_cmpd_id>
T4350

> <smiles>
C(CCl)NP(=O)(NCCCl)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{Palifosfamide,31645-39-3,31645393,"Isophosphamide mustard","Ifosfamide mustard","Isophosphoramide mustard","Ifosforamide mustard",ZIO-201,ZIO201,"bis(2-chloroethylamino)phosphinic acid","bis(2chloroe
thylamino)phosphinic acid",UNII-6A4U6NN813,UNII6A4U6NN813,"Phosphorodiamidic acid, N,N'-bis(2-chloroethyl)-","Phosphorodiamidic acid, N,N'bis(2chloroethyl)",NSC,T4350}

> <pdid>
PD012728

> <targets>
{DNA alkylator,DNA Alkylator/Crosslinker,Drug Metabolite}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{100427}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
  7 14  1  0
  6 15  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16534

> <plate>
PLATE 006

> <well>
H2

> <supplier_cmpd_name>
IPTG

> <ctcr_id>
11668

> <supplier_cmpd_id>
T4336

> <smiles>
CC(C)SC1C(C(C(C(O1)CO)O)O)O

> <pd_targets>
{LACZ}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IPTG (dioxane free)",Isopropyl-a-D-thiomannopyranoside,IsopropylaDthiomannopyranoside,"IPTG, Animal-Free, High Purity","IPTG, AnimalFree, High Purity",".beta.-D-Galactopyranoside, 1-methylethyl 1-th
io-",".beta.DGalactopyranoside, 1methylethyl 1thio",Maybridge3_000466,Maybridge3000466,Maybridge3-000466,"Maybridge3 000466",SCHEMBL12291669,SCHEMBL20341170,Isopropyl-b-D-thioglucopyranoside,Isopropyl
bDthioglucopyranoside,2-(hydroxymethyl)-6-prop,2(hydroxymethyl)6prop,T4336,IPTG}

> <pdid>
PD012500

> <targets>
{Others}

> <classes>
{DNA Damage/DNA Repair,Others}

> <pubchem_cids>
{552632}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8138    3.8602    0.0000 C   0  0
   -3.3512    5.2871    0.0000 C   0  0
   -1.8512    5.2880    0.0000 C   0  0
   -0.9688    6.4989    0.0000 C   0  0
    0.5237    6.3408    0.0000 C   0  0
    1.4076    7.5537    0.0000 C   0  0
    0.7990    8.9247    0.0000 O   0  0
    2.9000    7.3956    0.0000 N   0  0
    3.7835    8.6079    0.0000 O   0  0
   -1.3868    3.8617    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  2  0
 24 14  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16535

> <plate>
PLATE 006

> <well>
H3

> <supplier_cmpd_name>
Resminostat hydrochloride

> <ctcr_id>
7525

> <supplier_cmpd_id>
T4370

> <smiles>
CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(\C=C\C(=O)NO)c2

> <pd_targets>
{HDAC8,HDAC3,HDAC1,HDAC6}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Mitotic,"Disorders of Developmental Biology","RNA Polymerase II Transcription","M Phase","Disorders of Nervous System Development","Generic Tran
scription Pathway","Mitotic Metaphase and Anaphase","Pervasive developmental disorders","Transcriptional regulation by RUNX2","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","RUNX2 reg
ulates bone development","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiati
on"}

> <broad_targets>
{HDAC1,HDAC3,HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Resminostat,864814-88-0,864814880,4SC-201,4SC201,RAS2410,"Resminostat (RAS2410)",BYK408740,UNII-1578EUB98L,UNII1578EUB98L,RAS-2410,1578EUB98L,BYK-408740,"Resminostat (INN)",P7D,"4SC 201","Resminostat
 4SC-201","Resminostat 4SC201","Resminostat (4SC-201)","Resminostat (4SC201)",cc-349,cc349,SCHEMBL295540,SCHEMBL295541,GTPL7502,CHEM,T4370,S2693,"Resminostat hydrochloride"}

> <pdid>
PD010883

> <targets>
{HDAC}

> <classes>
{}

> <pubchem_cids>
{11609955}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.1882   -2.6401    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    1.7044    2.3130    0.0000 O   0  0
    4.1964    1.5037    0.0000 O   0  0
    3.6065    0.0000    0.0000 N   0  0
    9.5296   -1.9292    0.0000 C   0  0
    8.6479   -0.7156    0.0000 N   0  0
    9.1114    0.7110    0.0000 C   0  0
    7.8979    1.5926    0.0000 C   0  0
    6.6844    0.7109    0.0000 N   0  0
    7.1479   -0.7156    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  4  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12  2  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16536

> <plate>
PLATE 006

> <well>
H4

> <supplier_cmpd_name>
Saccharin 1-methylimidazole (SMI)

> <ctcr_id>
11669

> <supplier_cmpd_id>
T6974

> <smiles>
O=C1c2c(cccc2)S(=O)(=O)N1.Cn1ccnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACCHARIN 1METHYLIMIDAZOL","Saccharin 1-methylimidazole","Saccharin 1methylimidazole",482333-74-4,482333744,"1,1-Dioxide-1,2-benzisothiazol-3(2H)-one 1-methyl-1H-imidazole salt","1,1Dioxide1,2benziso
thiazol3(2H)one 1methyl1Himidazole salt",SCHEMBL3697403,BCP19838,EX-A2928,EXA2928,AK685836,BS-16856,BS16856,HY-112060,HY112060,CS-0043223,CS0043223,A16114,T6974,"Saccharin 1-methylimidazole (SMI)"}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9813926}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 41 38  0  0  1  0            999 V2000
   47.7975    1.1254    0.0000 Pt  0  2
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  5
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1991    0.0004    0.0000 C   0  0
   24.5970    0.3758    0.0000 N   0  0
   23.2979    1.1258    0.0000 C   0  0  2  0  0  0
   23.2979    2.6258    0.0000 C   0  0
   21.9989    3.3758    0.0000 C   0  0
   20.6999    2.6257    0.0000 C   0  0
   20.6999    1.1257    0.0000 C   0  0
   21.9989    0.3757    0.0000 C   0  0  1  0  0  0
   21.9989   -1.1243    0.0000 N   0  0
   28.3976    2.2500    0.0000 O   0  5
   28.3976    0.7500    0.0000 C   0  0
   27.0983    0.0004    0.0000 O   0  0
   29.6976    0.0000    0.0000 C   0  0
   30.9976    0.7500    0.0000 C   0  0
   32.2976    0.0000    0.0000 C   0  0
   33.5976    0.7500    0.0000 C   0  0
   34.8976    0.0000    0.0000 C   0  0
   36.1976    0.7500    0.0000 C   0  0
   37.4976    0.0000    0.0000 C   0  0
   38.7975    0.7500    0.0000 C   0  0
   40.0975    0.0000    0.0000 C   0  0
   41.3975    0.7500    0.0000 C   0  0
   42.6975    0.0000    0.0000 C   0  0
   43.9975    0.7500    0.0000 C   0  0
   45.2968    0.0004    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  3   1   2   4  -1  26  -1
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16537

> <plate>
PLATE 006

> <well>
H5

> <supplier_cmpd_name>
Miriplatin

> <ctcr_id>
11281

> <supplier_cmpd_id>
T4368

> <smiles>
[Pt+2].O=C([O-])CCCCCCCCCCCCC.N[C@@H]1CCCC[C@H]1N.[O-]C(=O)CCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMY14200,MFCD04113190,Q27266621,T4368,Miriplatin}

> <pdid>
PD012460

> <targets>
{"DNA Alkylator/Crosslinker"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9832045}

$$$$
TargetMol_L3900_DNA Damage & Repair Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
 20 15  1  0
 11 21  1  0
 21 22  2  0
 22  8  1  0
M  END
> <name>
TargetMol_L3900_DNA Damage & Repair Compound Library

> <id>
16538

> <plate>
PLATE 006

> <well>
H6

> <supplier_cmpd_name>
PJ34

> <ctcr_id>
11670

> <supplier_cmpd_id>
T6197

> <smiles>
CN(C)CC(=O)Nc1cc2c([nH]c(=O)c3ccccc23)cc1

> <pd_targets>
{PARP1,PARP3,TNKS,PARP2,PARP10,PARP15,PARP12,PARP4,PARP14,TNKS2,TRPM2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Poly ADP-ribose polymerases","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Transport of small molecules","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","Ion channel transport","Influenza
 Infection","PIP3 activates AKT signaling","Resolution of Abasic Sites (AP sites)","SARS-CoV Infections","Stimuli-sensing channels","Influenza Viral RNA Transcription and Replication","PTEN Regulation
","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SARS-CoV-1 Infection","TRP channels","vRNA Synthesis","Regulation of PTEN stability and activity","POLB-Dependent Long
 Patch Base Excision Repair","Translation of structural proteins","Maturation of nucleoprotein"}

> <broad_targets>
{EEF2,PARP1,PARP15,PARP3}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{PJ34,344458-19-1,344458191,pj-34,pj34,"N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE","N~2~,N~2~DIMETHYLN~1~(6OXO5,6DIHYDROPHENANTHRIDIN2YL)GLYCINAMIDE",2-(dimethylamino)-N
-(6-oxo-5H-phenanthridin-2-yl)acetamide,2(dimethylamino)N(6oxo5Hphenanthridin2yl)acetamide,"2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide","2(dimethylamino)N(6oxo5,6dihydrophenant
hridin2yl)acetamide",CHEMBL372303,P34,"PJ 34",T6197}

> <pdid>
PD004483

> <targets>
{PARP1,PARP2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{4858}

$$$$
