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PubMed code 20015648

Compile data set for download or QSAR
Found 94 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306267
PNG
(1-(2-(4-phenylpiperidin-1-yl)acetyl)-2,3,9,9a-tetr...)
Show SMILES O=C(CN1CCC(CC1)c1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C24H27N3O2/c28-22(16-26-12-9-18(10-13-26)17-5-2-1-3-6-17)27-14-11-19-7-4-8-20-23(19)21(27)15-25-24(20)29/h1-8,18,21H,9-16H2,(H,25,29)
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n/an/a 0.5n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306262
PNG
(1-(pyrrolidine-3-carbonyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(C1CCNC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C16H19N3O2/c20-15-12-3-1-2-10-5-7-19(13(9-18-15)14(10)12)16(21)11-4-6-17-8-11/h1-3,11,13,17H,4-9H2,(H,18,20)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50306256
PNG
(1-(3-(pyrazin-2-yl)propanoyl)-2,3,9,9a-tetrahydro-...)
Show SMILES O=C(CCc1cnccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H18N4O2/c23-16(5-4-13-10-19-7-8-20-13)22-9-6-12-2-1-3-14-17(12)15(22)11-21-18(14)24/h1-3,7-8,10,15H,4-6,9,11H2,(H,21,24)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP2


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306257
PNG
(1-(3-(1H-benzo[d]imidazol-1-yl)propanoyl)-2,3,9,9a...)
Show SMILES O=C(CCn1cnc2ccccc12)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C21H20N4O2/c26-19(9-10-24-13-23-16-6-1-2-7-17(16)24)25-11-8-14-4-3-5-15-20(14)18(25)12-22-21(15)27/h1-7,13,18H,8-12H2,(H,22,27)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP2


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306263
PNG
(1-(azetidine-3-carbonyl)-2,3,9,9a-tetrahydro-1H-be...)
Show SMILES O=C(C1CNC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C15H17N3O2/c19-14-11-3-1-2-9-4-5-18(12(8-17-14)13(9)11)15(20)10-6-16-7-10/h1-3,10,12,16H,4-8H2,(H,17,19)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306273
PNG
(1-(3-phenylpropanoyl)-2,3,9,9a-tetrahydro-1H-benzo...)
Show SMILES O=C(CCc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C20H20N2O2/c23-18(10-9-14-5-2-1-3-6-14)22-12-11-15-7-4-8-16-19(15)17(22)13-21-20(16)24/h1-8,17H,9-13H2,(H,21,24)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306271
PNG
(1-benzoyl-2,3,9,9a-tetrahydro-1H-benzo[de][1,7]nap...)
Show SMILES O=C(N1CCc2cccc3C(=O)NCC1c23)c1ccccc1
Show InChI InChI=1S/C18H16N2O2/c21-17-14-8-4-7-12-9-10-20(15(11-19-17)16(12)14)18(22)13-5-2-1-3-6-13/h1-8,15H,9-11H2,(H,19,21)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306260
PNG
(1-((S)-pyrrolidine-2-carbonyl)-2,3,9,9a-tetrahydro...)
Show SMILES O=C([C@@H]1CCCN1)N1CCc2cccc3C(=O)NCC1c23 |r|
Show InChI InChI=1S/C16H19N3O2/c20-15-11-4-1-3-10-6-8-19(13(9-18-15)14(10)11)16(21)12-5-2-7-17-12/h1,3-4,12-13,17H,2,5-9H2,(H,18,20)/t12-,13?/m0/s1
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306246
PNG
(1-(2-(3-methoxyphenyl)acetyl)-2,3,9,9a-tetrahydro-...)
Show SMILES COc1cccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)c1
Show InChI InChI=1S/C20H20N2O3/c1-25-15-6-2-4-13(10-15)11-18(23)22-9-8-14-5-3-7-16-19(14)17(22)12-21-20(16)24/h2-7,10,17H,8-9,11-12H2,1H3,(H,21,24)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306243
PNG
(1-(2-(3-chlorophenyl)acetyl)-2,3,9,9a-tetrahydro-1...)
Show SMILES Clc1cccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)c1
Show InChI InChI=1S/C19H17ClN2O2/c20-14-5-1-3-12(9-14)10-17(23)22-8-7-13-4-2-6-15-18(13)16(22)11-21-19(15)24/h1-6,9,16H,7-8,10-11H2,(H,21,24)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306242
PNG
(1-(2-(4-chlorophenyl)acetyl)-2,3,9,9a-tetrahydro-1...)
Show SMILES Clc1ccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)cc1
Show InChI InChI=1S/C19H17ClN2O2/c20-14-6-4-12(5-7-14)10-17(23)22-9-8-13-2-1-3-15-18(13)16(22)11-21-19(15)24/h1-7,16H,8-11H2,(H,21,24)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306245
PNG
(1-(2-(4-methoxyphenyl)acetyl)-2,3,9,9a-tetrahydro-...)
Show SMILES COc1ccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)cc1
Show InChI InChI=1S/C20H20N2O3/c1-25-15-7-5-13(6-8-15)11-18(23)22-10-9-14-3-2-4-16-19(14)17(22)12-21-20(16)24/h2-8,17H,9-12H2,1H3,(H,21,24)
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n/an/a 6n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306254
PNG
(1-(2-(4-methylthiazol-2-yl)acetyl)-2,3,9,9a-tetrah...)
Show SMILES Cc1csc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)n1
Show InChI InChI=1S/C17H17N3O2S/c1-10-9-23-14(19-10)7-15(21)20-6-5-11-3-2-4-12-16(11)13(20)8-18-17(12)22/h2-4,9,13H,5-8H2,1H3,(H,18,22)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306264
PNG
(1-(2-(piperidin-1-yl)acetyl)-2,3,9,9a-tetrahydro-1...)
Show SMILES O=C(CN1CCCCC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H23N3O2/c22-16(12-20-8-2-1-3-9-20)21-10-7-13-5-4-6-14-17(13)15(21)11-19-18(14)23/h4-6,15H,1-3,7-12H2,(H,19,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306256
PNG
(1-(3-(pyrazin-2-yl)propanoyl)-2,3,9,9a-tetrahydro-...)
Show SMILES O=C(CCc1cnccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H18N4O2/c23-16(5-4-13-10-19-7-8-20-13)22-9-6-12-2-1-3-14-17(12)15(22)11-21-18(14)24/h1-3,7-8,10,15H,4-6,9,11H2,(H,21,24)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306248
PNG
(1-(2-(4-bromophenyl)acetyl)-2,3,9,9a-tetrahydro-1H...)
Show SMILES Brc1ccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)cc1
Show InChI InChI=1S/C19H17BrN2O2/c20-14-6-4-12(5-7-14)10-17(23)22-9-8-13-2-1-3-15-18(13)16(22)11-21-19(15)24/h1-7,16H,8-11H2,(H,21,24)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306279
PNG
(1-(4-chlorobenzoyl)-2,3,9,9a-tetrahydro-1H-benzo[d...)
Show SMILES Clc1ccc(cc1)C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H15ClN2O2/c19-13-6-4-12(5-7-13)18(23)21-9-8-11-2-1-3-14-16(11)15(21)10-20-17(14)22/h1-7,15H,8-10H2,(H,20,22)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306272
PNG
(1-(2-phenylacetyl)-2,3,9,9a-tetrahydro-1H-benzo[de...)
Show SMILES O=C(Cc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C19H18N2O2/c22-17(11-13-5-2-1-3-6-13)21-10-9-14-7-4-8-15-18(14)16(21)12-20-19(15)23/h1-8,16H,9-12H2,(H,20,23)
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n/an/a 8n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306250
PNG
(4-(2-oxo-2-(7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[...)
Show SMILES O=C(Cc1ccc(cc1)C#N)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C20H17N3O2/c21-11-14-6-4-13(5-7-14)10-18(24)23-9-8-15-2-1-3-16-19(15)17(23)12-22-20(16)25/h1-7,17H,8-10,12H2,(H,22,25)
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n/an/a 9n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306276
PNG
(CHEMBL595693 | phenyl 7-oxo-2,3,7,8,9,9a-hexahydro...)
Show SMILES O=C(Oc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H16N2O3/c21-17-14-8-4-5-12-9-10-20(15(11-19-17)16(12)14)18(22)23-13-6-2-1-3-7-13/h1-8,15H,9-11H2,(H,19,21)
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n/an/a 9n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306268
PNG
(CHEMBL595680 | N,N-dimethyl-4-oxo-4-(7-oxo-2,3,7,8...)
Show SMILES CN(C)C(=O)CCC(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C17H21N3O3/c1-19(2)14(21)6-7-15(22)20-9-8-11-4-3-5-12-16(11)13(20)10-18-17(12)23/h3-5,13H,6-10H2,1-2H3,(H,18,23)
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n/an/a 9n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306252
PNG
(1-(2-(pyridin-4-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1ccncc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(10-12-4-7-19-8-5-12)21-9-6-13-2-1-3-14-17(13)15(21)11-20-18(14)23/h1-5,7-8,15H,6,9-11H2,(H,20,23)
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n/an/a 10n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306259
PNG
(1-(cyclopentanecarbonyl)-2,3,9,9a-tetrahydro-1H-be...)
Show SMILES O=C(C1CCCC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C17H20N2O2/c20-16-13-7-3-6-11-8-9-19(14(10-18-16)15(11)13)17(21)12-4-1-2-5-12/h3,6-7,12,14H,1-2,4-5,8-10H2,(H,18,20)
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n/an/a 11n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306274
PNG
(7-oxo-N-phenyl-2,3,7,8,9,9a-hexahydro-1H-benzo[de]...)
Show SMILES O=C(Nc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-17-14-8-4-5-12-9-10-21(15(11-19-17)16(12)14)18(23)20-13-6-2-1-3-7-13/h1-8,15H,9-11H2,(H,19,22)(H,20,23)
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n/an/a 11n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306266
PNG
(1-(2-(4-phenylpiperazin-1-yl)acetyl)-2,3,9,9a-tetr...)
Show SMILES O=C(CN1CCN(CC1)c1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C23H26N4O2/c28-21(16-25-11-13-26(14-12-25)18-6-2-1-3-7-18)27-10-9-17-5-4-8-19-22(17)20(27)15-24-23(19)29/h1-8,20H,9-16H2,(H,24,29)
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n/an/a 11n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306275
PNG
(CHEMBL595692 | N-benzyl-7-oxo-2,3,7,8,9,9a-hexahyd...)
Show SMILES O=C(NCc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C19H19N3O2/c23-18-15-8-4-7-14-9-10-22(16(12-20-18)17(14)15)19(24)21-11-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,20,23)(H,21,24)
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n/an/a 12n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306241
PNG
(1-(4-((diethylamino)methyl)benzoyl)-2,3,9,9a-tetra...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C23H27N3O2/c1-3-25(4-2)15-16-8-10-18(11-9-16)23(28)26-13-12-17-6-5-7-19-21(17)20(26)14-24-22(19)27/h5-11,20H,3-4,12-15H2,1-2H3,(H,24,27)
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n/an/a 13n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306255
PNG
(1-(2-(3-methylbenzo[b]thiophen-2-yl)acetyl)-2,3,9,...)
Show SMILES Cc1c(CC(=O)N2CCc3cccc4C(=O)NCC2c34)sc2ccccc12
Show InChI InChI=1S/C22H20N2O2S/c1-13-15-6-2-3-8-18(15)27-19(13)11-20(25)24-10-9-14-5-4-7-16-21(14)17(24)12-23-22(16)26/h2-8,17H,9-12H2,1H3,(H,23,26)
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n/an/a 13n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306251
PNG
(1-(2-(pyridin-2-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1ccccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(10-13-5-1-2-8-19-13)21-9-7-12-4-3-6-14-17(12)15(21)11-20-18(14)23/h1-6,8,15H,7,9-11H2,(H,20,23)
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n/an/a 13n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306277
PNG
(CHEMBL595694 | benzyl 7-oxo-2,3,7,8,9,9a-hexahydro...)
Show SMILES O=C(OCc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C19H18N2O3/c22-18-15-8-4-7-14-9-10-21(16(11-20-18)17(14)15)19(23)24-12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,20,22)
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n/an/a 14n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306258
PNG
(1-(3-(1-methyl-1H-pyrazol-4-yl)propanoyl)-2,3,9,9a...)
Show SMILES Cn1cc(CCC(=O)N2CCc3cccc4C(=O)NCC2c34)cn1
Show InChI InChI=1S/C18H20N4O2/c1-21-11-12(9-20-21)5-6-16(23)22-8-7-13-3-2-4-14-17(13)15(22)10-19-18(14)24/h2-4,9,11,15H,5-8,10H2,1H3,(H,19,24)
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n/an/a 14n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306261
PNG
(1-((2S)-1-(1-hydroxyethyl)pyrrolidine-2-carbonyl)-...)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3C(=O)NCC1c23 |r|
Show InChI InChI=1S/C18H21N3O3/c1-11(22)20-8-3-6-14(20)18(24)21-9-7-12-4-2-5-13-16(12)15(21)10-19-17(13)23/h2,4-5,14-15H,3,6-10H2,1H3,(H,19,23)/t14-,15?/m0/s1
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n/an/a 14n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306269
PNG
(5-oxo-5-(7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de]...)
Show SMILES OC(=O)CCCC(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C16H18N2O4/c19-13(5-2-6-14(20)21)18-8-7-10-3-1-4-11-15(10)12(18)9-17-16(11)22/h1,3-4,12H,2,5-9H2,(H,17,22)(H,20,21)
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n/an/a 15n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306244
PNG
(1-(2-(2-chlorophenyl)acetyl)-2,3,9,9a-tetrahydro-1...)
Show SMILES Clc1ccccc1CC(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C19H17ClN2O2/c20-15-7-2-1-4-13(15)10-17(23)22-9-8-12-5-3-6-14-18(12)16(22)11-21-19(14)24/h1-7,16H,8-11H2,(H,21,24)
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n/an/a 16n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306249
PNG
(1-(2-(4-(benzyloxy)phenyl)acetyl)-2,3,9,9a-tetrahy...)
Show SMILES O=C(Cc1ccc(OCc2ccccc2)cc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C26H24N2O3/c29-24(15-18-9-11-21(12-10-18)31-17-19-5-2-1-3-6-19)28-14-13-20-7-4-8-22-25(20)23(28)16-27-26(22)30/h1-12,23H,13-17H2,(H,27,30)
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n/an/a 16n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306247
PNG
(1-(2-(2-methoxyphenyl)acetyl)-2,3,9,9a-tetrahydro-...)
Show SMILES COc1ccccc1CC(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C20H20N2O3/c1-25-17-8-3-2-5-14(17)11-18(23)22-10-9-13-6-4-7-15-19(13)16(22)12-21-20(15)24/h2-8,16H,9-12H2,1H3,(H,21,24)
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n/an/a 27n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306281
PNG
(1-(2-chlorobenzoyl)-2,3,9,9a-tetrahydro-1H-benzo[d...)
Show SMILES Clc1ccccc1C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H15ClN2O2/c19-14-7-2-1-5-12(14)18(23)21-9-8-11-4-3-6-13-16(11)15(21)10-20-17(13)22/h1-7,15H,8-10H2,(H,20,22)
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n/an/a 35n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306280
PNG
(1-(3-chlorobenzoyl)-2,3,9,9a-tetrahydro-1H-benzo[d...)
Show SMILES Clc1cccc(c1)C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H15ClN2O2/c19-13-5-1-4-12(9-13)18(23)21-8-7-11-3-2-6-14-16(11)15(21)10-20-17(14)22/h1-6,9,15H,7-8,10H2,(H,20,22)
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n/an/a 37n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306283
PNG
(1-(3-(1,4-diazepane-1-carbonyl)benzoyl)-2,3,9,9a-t...)
Show SMILES O=C(N1CCc2cccc3C(=O)NCC1c23)c1cccc(c1)C(=O)N1CCCNCC1
Show InChI InChI=1S/C24H26N4O3/c29-22-19-7-2-4-16-8-12-28(20(15-26-22)21(16)19)24(31)18-6-1-5-17(14-18)23(30)27-11-3-9-25-10-13-27/h1-2,4-7,14,20,25H,3,8-13,15H2,(H,26,29)
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n/an/a 50n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens (Human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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n/an/a 50n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP3


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens (Human))
BDBM50306256
PNG
(1-(3-(pyrazin-2-yl)propanoyl)-2,3,9,9a-tetrahydro-...)
Show SMILES O=C(CCc1cnccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H18N4O2/c23-16(5-4-13-10-19-7-8-20-13)22-9-6-12-2-1-3-14-17(12)15(22)11-21-18(14)24/h1-3,7-8,10,15H,4-6,9,11H2,(H,21,24)
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n/an/a 70n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP3


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306278
PNG
(1-(benzylsulfonyl)-2,3,9,9a-tetrahydro-1H-benzo[de...)
Show SMILES O=C1NCC2N(CCc3cccc1c23)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C18H18N2O3S/c21-18-15-8-4-7-14-9-10-20(16(11-19-18)17(14)15)24(22,23)12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,19,21)
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n/an/a 83n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306265
PNG
(1-(2-(4-methylpiperazin-1-yl)acetyl)-2,3,9,9a-tetr...)
Show SMILES CN1CCN(CC(=O)N2CCc3cccc4C(=O)NCC2c34)CC1
Show InChI InChI=1S/C18H24N4O2/c1-20-7-9-21(10-8-20)12-16(23)22-6-5-13-3-2-4-14-17(13)15(22)11-19-18(14)24/h2-4,15H,5-12H2,1H3,(H,19,24)
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n/an/a 97n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306282
PNG
(1-(4-(1,4-diazepane-1-carbonyl)benzoyl)-2,3,9,9a-t...)
Show SMILES O=C(N1CCc2cccc3C(=O)NCC1c23)c1ccc(cc1)C(=O)N1CCCNCC1
Show InChI InChI=1S/C24H26N4O3/c29-22-19-4-1-3-16-9-13-28(20(15-26-22)21(16)19)24(31)18-7-5-17(6-8-18)23(30)27-12-2-10-25-11-14-27/h1,3-8,20,25H,2,9-15H2,(H,26,29)
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n/an/a 130n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306286
PNG
(1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyrid...)
Show SMILES O=C1NCC2NCCc3cccc1c23
Show InChI InChI=1S/C11H12N2O/c14-11-8-3-1-2-7-4-5-12-9(6-13-11)10(7)8/h1-3,9,12H,4-6H2,(H,13,14)
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n/an/a 140n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306270
PNG
(1-benzyl-2,3,9,9a-tetrahydro-1H-benzo[de][1,7]naph...)
Show SMILES O=C1NCC2N(Cc3ccccc3)CCc3cccc1c23
Show InChI InChI=1S/C18H18N2O/c21-18-15-8-4-7-14-9-10-20(16(11-19-18)17(14)15)12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,19,21)
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n/an/a 190n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306284
PNG
(5-amino-3,4-dihydroisoquinolin-1(2H)-one | CHEMBL5...)
Show SMILES Nc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C9H10N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5,10H2,(H,11,12)
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n/an/a 410n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD4 or PARP4)


(Homo sapiens (Human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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n/an/a 440n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of VPARP


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306285
PNG
(2,3-dihydro-1H-benzo[de]isoquinolin-1-one | CHEMBL...)
Show SMILES O=C1NCc2cccc3cccc1c23
Show InChI InChI=1S/C12H9NO/c14-12-10-6-2-4-8-3-1-5-9(7-13-12)11(8)10/h1-6H,7H2,(H,13,14)
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n/an/a 540n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD4 or PARP4)


(Homo sapiens (Human))
BDBM50306256
PNG
(1-(3-(pyrazin-2-yl)propanoyl)-2,3,9,9a-tetrahydro-...)
Show SMILES O=C(CCc1cnccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H18N4O2/c23-16(5-4-13-10-19-7-8-20-13)22-9-6-12-2-1-3-14-17(12)15(22)11-21-18(14)24/h1-3,7-8,10,15H,4-6,9,11H2,(H,21,24)
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n/an/a 660n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of VPARP


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50306256
PNG
(1-(3-(pyrazin-2-yl)propanoyl)-2,3,9,9a-tetrahydro-...)
Show SMILES O=C(CCc1cnccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H18N4O2/c23-16(5-4-13-10-19-7-8-20-13)22-9-6-12-2-1-3-14-17(12)15(22)11-21-18(14)24/h1-3,7-8,10,15H,4-6,9,11H2,(H,21,24)
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n/an/a 2.00E+3n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of Tankyrase 1


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27506
PNG
(3-AB | 3-aminobenzamide | CHEMBL81977)
Show SMILES NC(=O)c1cccc(N)c1
Show InChI InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
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n/an/a 3.30E+3n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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n/an/a 3.50E+3n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of Tankyrase 1


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306260
PNG
(1-((S)-pyrrolidine-2-carbonyl)-2,3,9,9a-tetrahydro...)
Show SMILES O=C([C@@H]1CCCN1)N1CCc2cccc3C(=O)NCC1c23 |r|
Show InChI InChI=1S/C16H19N3O2/c20-15-11-4-1-3-10-6-8-19(13(9-18-15)14(10)11)16(21)12-5-2-7-17-12/h1,3-4,12-13,17H,2,5-9H2,(H,18,20)/t12-,13?/m0/s1
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n/an/an/an/a 180n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306278
PNG
(1-(benzylsulfonyl)-2,3,9,9a-tetrahydro-1H-benzo[de...)
Show SMILES O=C1NCC2N(CCc3cccc1c23)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C18H18N2O3S/c21-18-15-8-4-7-14-9-10-20(16(11-19-18)17(14)15)24(22,23)12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,19,21)
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n/an/an/an/a 2.70E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306259
PNG
(1-(cyclopentanecarbonyl)-2,3,9,9a-tetrahydro-1H-be...)
Show SMILES O=C(C1CCCC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C17H20N2O2/c20-16-13-7-3-6-11-8-9-19(14(10-18-16)15(11)13)17(21)12-4-1-2-5-12/h3,6-7,12,14H,1-2,4-5,8-10H2,(H,18,20)
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n/an/an/an/a 550n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306256
PNG
(1-(3-(pyrazin-2-yl)propanoyl)-2,3,9,9a-tetrahydro-...)
Show SMILES O=C(CCc1cnccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H18N4O2/c23-16(5-4-13-10-19-7-8-20-13)22-9-6-12-2-1-3-14-17(12)15(22)11-21-18(14)24/h1-3,7-8,10,15H,4-6,9,11H2,(H,21,24)
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n/an/an/an/a 330n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306257
PNG
(1-(3-(1H-benzo[d]imidazol-1-yl)propanoyl)-2,3,9,9a...)
Show SMILES O=C(CCn1cnc2ccccc12)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C21H20N4O2/c26-19(9-10-24-13-23-16-6-1-2-7-17(16)24)25-11-8-14-4-3-5-15-20(14)18(25)12-22-21(15)27/h1-7,13,18H,8-12H2,(H,22,27)
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n/an/an/an/a 1.60E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306265
PNG
(1-(2-(4-methylpiperazin-1-yl)acetyl)-2,3,9,9a-tetr...)
Show SMILES CN1CCN(CC(=O)N2CCc3cccc4C(=O)NCC2c34)CC1
Show InChI InChI=1S/C18H24N4O2/c1-20-7-9-21(10-8-20)12-16(23)22-6-5-13-3-2-4-14-17(13)15(22)11-19-18(14)24/h2-4,15H,5-12H2,1H3,(H,19,24)
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n/an/an/an/a 3.50E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306272
PNG
(1-(2-phenylacetyl)-2,3,9,9a-tetrahydro-1H-benzo[de...)
Show SMILES O=C(Cc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C19H18N2O2/c22-17(11-13-5-2-1-3-6-13)21-10-9-14-7-4-8-15-18(14)16(21)12-20-19(15)23/h1-8,16H,9-12H2,(H,20,23)
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n/an/an/an/a 230n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306267
PNG
(1-(2-(4-phenylpiperidin-1-yl)acetyl)-2,3,9,9a-tetr...)
Show SMILES O=C(CN1CCC(CC1)c1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C24H27N3O2/c28-22(16-26-12-9-18(10-13-26)17-5-2-1-3-6-17)27-14-11-19-7-4-8-20-23(19)21(27)15-25-24(20)29/h1-8,18,21H,9-16H2,(H,25,29)
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n/an/an/an/a 410n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306268
PNG
(CHEMBL595680 | N,N-dimethyl-4-oxo-4-(7-oxo-2,3,7,8...)
Show SMILES CN(C)C(=O)CCC(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C17H21N3O3/c1-19(2)14(21)6-7-15(22)20-9-8-11-4-3-5-12-16(11)13(20)10-18-17(12)23/h3-5,13H,6-10H2,1-2H3,(H,18,23)
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n/an/an/an/a 2.80E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306269
PNG
(5-oxo-5-(7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de]...)
Show SMILES OC(=O)CCCC(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C16H18N2O4/c19-13(5-2-6-14(20)21)18-8-7-10-3-1-4-11-15(10)12(18)9-17-16(11)22/h1,3-4,12H,2,5-9H2,(H,17,22)(H,20,21)
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n/an/an/an/a 5.00E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306243
PNG
(1-(2-(3-chlorophenyl)acetyl)-2,3,9,9a-tetrahydro-1...)
Show SMILES Clc1cccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)c1
Show InChI InChI=1S/C19H17ClN2O2/c20-14-5-1-3-12(9-14)10-17(23)22-8-7-13-4-2-6-15-18(13)16(22)11-21-19(15)24/h1-6,9,16H,7-8,10-11H2,(H,21,24)
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n/an/an/an/a 1.10E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306246
PNG
(1-(2-(3-methoxyphenyl)acetyl)-2,3,9,9a-tetrahydro-...)
Show SMILES COc1cccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)c1
Show InChI InChI=1S/C20H20N2O3/c1-25-15-6-2-4-13(10-15)11-18(23)22-9-8-14-5-3-7-16-19(14)17(22)12-21-20(16)24/h2-7,10,17H,8-9,11-12H2,1H3,(H,21,24)
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n/an/an/an/a 1.20E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306274
PNG
(7-oxo-N-phenyl-2,3,7,8,9,9a-hexahydro-1H-benzo[de]...)
Show SMILES O=C(Nc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-17-14-8-4-5-12-9-10-21(15(11-19-17)16(12)14)18(23)20-13-6-2-1-3-7-13/h1-8,15H,9-11H2,(H,19,22)(H,20,23)
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n/an/an/an/a 1.10E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306277
PNG
(CHEMBL595694 | benzyl 7-oxo-2,3,7,8,9,9a-hexahydro...)
Show SMILES O=C(OCc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C19H18N2O3/c22-18-15-8-4-7-14-9-10-21(16(11-20-18)17(14)15)19(23)24-12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,20,22)
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n/an/an/an/a 130n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306279
PNG
(1-(4-chlorobenzoyl)-2,3,9,9a-tetrahydro-1H-benzo[d...)
Show SMILES Clc1ccc(cc1)C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H15ClN2O2/c19-13-6-4-12(5-7-13)18(23)21-9-8-11-2-1-3-14-16(11)15(21)10-20-17(14)22/h1-7,15H,8-10H2,(H,20,22)
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n/an/an/an/a 260n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306264
PNG
(1-(2-(piperidin-1-yl)acetyl)-2,3,9,9a-tetrahydro-1...)
Show SMILES O=C(CN1CCCCC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H23N3O2/c22-16(12-20-8-2-1-3-9-20)21-10-7-13-5-4-6-14-17(13)15(21)11-19-18(14)23/h4-6,15H,1-3,7-12H2,(H,19,23)
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n/an/an/an/a 280n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306263
PNG
(1-(azetidine-3-carbonyl)-2,3,9,9a-tetrahydro-1H-be...)
Show SMILES O=C(C1CNC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C15H17N3O2/c19-14-11-3-1-2-9-4-5-18(12(8-17-14)13(9)11)15(20)10-6-16-7-10/h1-3,10,12,16H,4-8H2,(H,17,19)
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n/an/an/an/a 660n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306275
PNG
(CHEMBL595692 | N-benzyl-7-oxo-2,3,7,8,9,9a-hexahyd...)
Show SMILES O=C(NCc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C19H19N3O2/c23-18-15-8-4-7-14-9-10-22(16(12-20-18)17(14)15)19(24)21-11-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,20,23)(H,21,24)
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n/an/an/an/a 690n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306245
PNG
(1-(2-(4-methoxyphenyl)acetyl)-2,3,9,9a-tetrahydro-...)
Show SMILES COc1ccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)cc1
Show InChI InChI=1S/C20H20N2O3/c1-25-15-7-5-13(6-8-15)11-18(23)22-10-9-14-3-2-4-16-19(14)17(22)12-21-20(16)24/h2-8,17H,9-12H2,1H3,(H,21,24)
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n/an/an/an/a 160n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306261
PNG
(1-((2S)-1-(1-hydroxyethyl)pyrrolidine-2-carbonyl)-...)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3C(=O)NCC1c23 |r|
Show InChI InChI=1S/C18H21N3O3/c1-11(22)20-8-3-6-14(20)18(24)21-9-7-12-4-2-5-13-16(12)15(21)10-19-17(13)23/h2,4-5,14-15H,3,6-10H2,1H3,(H,19,23)/t14-,15?/m0/s1
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n/an/an/an/a 2.80E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306258
PNG
(1-(3-(1-methyl-1H-pyrazol-4-yl)propanoyl)-2,3,9,9a...)
Show SMILES Cn1cc(CCC(=O)N2CCc3cccc4C(=O)NCC2c34)cn1
Show InChI InChI=1S/C18H20N4O2/c1-21-11-12(9-20-21)5-6-16(23)22-8-7-13-3-2-4-14-17(13)15(22)10-19-18(14)24/h2-4,9,11,15H,5-8,10H2,1H3,(H,19,24)
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n/an/an/an/a 420n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306248
PNG
(1-(2-(4-bromophenyl)acetyl)-2,3,9,9a-tetrahydro-1H...)
Show SMILES Brc1ccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)cc1
Show InChI InChI=1S/C19H17BrN2O2/c20-14-6-4-12(5-7-14)10-17(23)22-9-8-13-2-1-3-15-18(13)16(22)11-21-19(15)24/h1-7,16H,8-11H2,(H,21,24)
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n/an/an/an/a 200n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306254
PNG
(1-(2-(4-methylthiazol-2-yl)acetyl)-2,3,9,9a-tetrah...)
Show SMILES Cc1csc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)n1
Show InChI InChI=1S/C17H17N3O2S/c1-10-9-23-14(19-10)7-15(21)20-6-5-11-3-2-4-12-16(11)13(20)8-18-17(12)22/h2-4,9,13H,5-8H2,1H3,(H,18,22)
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n/an/an/an/a 2.90E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306255
PNG
(1-(2-(3-methylbenzo[b]thiophen-2-yl)acetyl)-2,3,9,...)
Show SMILES Cc1c(CC(=O)N2CCc3cccc4C(=O)NCC2c34)sc2ccccc12
Show InChI InChI=1S/C22H20N2O2S/c1-13-15-6-2-3-8-18(15)27-19(13)11-20(25)24-10-9-14-5-4-7-16-21(14)17(24)12-23-22(16)26/h2-8,17H,9-12H2,1H3,(H,23,26)
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n/an/an/an/a 1.30E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306271
PNG
(1-benzoyl-2,3,9,9a-tetrahydro-1H-benzo[de][1,7]nap...)
Show SMILES O=C(N1CCc2cccc3C(=O)NCC1c23)c1ccccc1
Show InChI InChI=1S/C18H16N2O2/c21-17-14-8-4-7-12-9-10-20(15(11-19-17)16(12)14)18(22)13-5-2-1-3-6-13/h1-8,15H,9-11H2,(H,19,21)
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n/an/an/an/a 840n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306273
PNG
(1-(3-phenylpropanoyl)-2,3,9,9a-tetrahydro-1H-benzo...)
Show SMILES O=C(CCc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C20H20N2O2/c23-18(10-9-14-5-2-1-3-6-14)22-12-11-15-7-4-8-16-19(15)17(22)13-21-20(16)24/h1-8,17H,9-13H2,(H,21,24)
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n/an/an/an/a 350n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306241
PNG
(1-(4-((diethylamino)methyl)benzoyl)-2,3,9,9a-tetra...)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C23H27N3O2/c1-3-25(4-2)15-16-8-10-18(11-9-16)23(28)26-13-12-17-6-5-7-19-21(17)20(26)14-24-22(19)27/h5-11,20H,3-4,12-15H2,1-2H3,(H,24,27)
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n/an/an/an/a 310n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306247
PNG
(1-(2-(2-methoxyphenyl)acetyl)-2,3,9,9a-tetrahydro-...)
Show SMILES COc1ccccc1CC(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C20H20N2O3/c1-25-17-8-3-2-5-14(17)11-18(23)22-10-9-13-6-4-7-15-19(13)16(22)12-21-20(15)24/h2-8,16H,9-12H2,1H3,(H,21,24)
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n/an/an/an/a 1.70E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306250
PNG
(4-(2-oxo-2-(7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[...)
Show SMILES O=C(Cc1ccc(cc1)C#N)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C20H17N3O2/c21-11-14-6-4-13(5-7-14)10-18(24)23-9-8-15-2-1-3-16-19(15)17(23)12-22-20(16)25/h1-7,17H,8-10,12H2,(H,22,25)
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n/an/an/an/a 200n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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n/an/an/an/a 360n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306270
PNG
(1-benzyl-2,3,9,9a-tetrahydro-1H-benzo[de][1,7]naph...)
Show SMILES O=C1NCC2N(Cc3ccccc3)CCc3cccc1c23
Show InChI InChI=1S/C18H18N2O/c21-18-15-8-4-7-14-9-10-20(16(11-19-18)17(14)15)12-13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,19,21)
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n/an/an/an/a 5.20E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306266
PNG
(1-(2-(4-phenylpiperazin-1-yl)acetyl)-2,3,9,9a-tetr...)
Show SMILES O=C(CN1CCN(CC1)c1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C23H26N4O2/c28-21(16-25-11-13-26(14-12-25)18-6-2-1-3-7-18)27-10-9-17-5-4-8-19-22(17)20(27)15-24-23(19)29/h1-8,20H,9-16H2,(H,24,29)
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n/an/an/an/a 440n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306262
PNG
(1-(pyrrolidine-3-carbonyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(C1CCNC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C16H19N3O2/c20-15-12-3-1-2-10-5-7-19(13(9-18-15)14(10)12)16(21)11-4-6-17-8-11/h1-3,11,13,17H,4-9H2,(H,18,20)
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n/an/an/an/a 3.20E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306242
PNG
(1-(2-(4-chlorophenyl)acetyl)-2,3,9,9a-tetrahydro-1...)
Show SMILES Clc1ccc(CC(=O)N2CCc3cccc4C(=O)NCC2c34)cc1
Show InChI InChI=1S/C19H17ClN2O2/c20-14-6-4-12(5-7-14)10-17(23)22-9-8-13-2-1-3-15-18(13)16(22)11-21-19(15)24/h1-7,16H,8-11H2,(H,21,24)
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n/an/an/an/a 650n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306244
PNG
(1-(2-(2-chlorophenyl)acetyl)-2,3,9,9a-tetrahydro-1...)
Show SMILES Clc1ccccc1CC(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C19H17ClN2O2/c20-15-7-2-1-4-13(15)10-17(23)22-9-8-12-5-3-6-14-18(12)16(22)11-21-19(14)24/h1-7,16H,8-11H2,(H,21,24)
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n/an/an/an/a 900n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306249
PNG
(1-(2-(4-(benzyloxy)phenyl)acetyl)-2,3,9,9a-tetrahy...)
Show SMILES O=C(Cc1ccc(OCc2ccccc2)cc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C26H24N2O3/c29-24(15-18-9-11-21(12-10-18)31-17-19-5-2-1-3-6-19)28-14-13-20-7-4-8-22-25(20)23(28)16-27-26(22)30/h1-12,23H,13-17H2,(H,27,30)
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n/an/an/an/a 580n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306251
PNG
(1-(2-(pyridin-2-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1ccccn1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(10-13-5-1-2-8-19-13)21-9-7-12-4-3-6-14-17(12)15(21)11-20-18(14)23/h1-6,8,15H,7,9-11H2,(H,20,23)
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n/an/an/an/a 230n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306252
PNG
(1-(2-(pyridin-4-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1ccncc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(10-12-4-7-19-8-5-12)21-9-6-13-2-1-3-14-17(13)15(21)11-20-18(14)23/h1-5,7-8,15H,6,9-11H2,(H,20,23)
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n/an/an/an/a 4.60E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306276
PNG
(CHEMBL595693 | phenyl 7-oxo-2,3,7,8,9,9a-hexahydro...)
Show SMILES O=C(Oc1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H16N2O3/c21-17-14-8-4-5-12-9-10-20(15(11-19-17)16(12)14)18(22)23-13-6-2-1-3-7-13/h1-8,15H,9-11H2,(H,19,21)
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n/an/an/an/a 1.40E+3n/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation


Bioorg Med Chem Lett 20: 448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.002
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%