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There are 171 purchasable compounds for target: ADPRT

Wt: 286.2
BDBM7459
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Wt: 270.2
BDBM7458
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Wt: 236.2
BDBM27660
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Wt: 279.3
BDBM27703
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Wt: 194.6
BDBM27712
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Wt: 283.7
BDBM27720
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Wt: 161.2
BDBM27682
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Wt: 221.2
BDBM27686
Wt: 254.2
BDBM26659
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Wt: 161.1
BDBM27088
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Wt: 244.2
BDBM27135
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Wt: 244.2
BDBM27136
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Wt: 335.4
BDBM27493
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Wt: 252.2
BDBM27496
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Wt: 295.3
BDBM27497
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Displayed 1 to 15 (of 171 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 46 hits for monomerid = 7459,7458,27660,27703,27712,27720,27682,27686,26659,27088,27135,27136,27493,27496,27497   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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5 -11.2n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27136
PNG
(2-[(2S)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m0/s1
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5 -11.2n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


J Med Chem 52: 514-23 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
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70n/an/an/an/an/an/an/an/a



Pfizer Global R&D--La Jolla Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme


J Med Chem 47: 5467-81 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27088
PNG
(1H-1,3-benzodiazole-4-carboxamide | 1H-benzimidazo...)
Show SMILES NC(=O)c1cccc2nc[nH]c12
Show InChI InChI=1S/C8H7N3O/c9-8(12)5-2-1-3-6-7(5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)
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95n/an/an/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
In vitro inhibition against human full length PARP protein


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27088
PNG
(1H-1,3-benzodiazole-4-carboxamide | 1H-benzimidazo...)
Show SMILES NC(=O)c1cccc2nc[nH]c12
Show InChI InChI=1S/C8H7N3O/c9-8(12)5-2-1-3-6-7(5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)
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240n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 18: 3955-8 (2008)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27088
PNG
(1H-1,3-benzodiazole-4-carboxamide | 1H-benzimidazo...)
Show SMILES NC(=O)c1cccc2nc[nH]c12
Show InChI InChI=1S/C8H7N3O/c9-8(12)5-2-1-3-6-7(5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)
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240 -8.93n/an/an/an/an/a8.022



Abbott Laboratories



Assay Description
PARP assays utilizing SPA bead-based detection were carried out in 96-well plates. After reaction was terminated, the reaction mixtures were transfer...


Bioorg Med Chem 16: 6965-75 (2008)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
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n/an/a 160n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 20n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27686
PNG
(4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.0^...)
Show SMILES Cc1nn(C)c2nc3CSCc3c(O)c12
Show InChI InChI=1S/C10H11N3OS/c1-5-8-9(14)6-3-15-4-7(6)11-10(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
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n/an/a>1.00E+4n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27703
PNG
(3-methyl-5-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,...)
Show SMILES Cc1nn(-c2ccccc2)c2[nH]c(=O)c3CCCCc3c12
Show InChI InChI=1S/C17H17N3O/c1-11-15-13-9-5-6-10-14(13)17(21)18-16(15)20(19-11)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,21)
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n/an/a 9.72E+3n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27712
PNG
(5-chloro-2-methyl-3,4-dihydroquinazolin-4-one | CH...)
Show SMILES Cc1nc2cccc(Cl)c2c(=O)[nH]1
Show InChI InChI=1S/C9H7ClN2O/c1-5-11-7-4-2-3-6(10)8(7)9(13)12-5/h2-4H,1H3,(H,11,12,13)
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n/an/a 1.20E+3n/an/an/an/a8.023



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27720
PNG
(3-(4-chlorophenyl)quinoxaline-5-carboxamide | quin...)
Show SMILES NC(=O)c1cccc2ncc(nc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
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n/an/a 33n/an/an/an/a8.023



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27712
PNG
(5-chloro-2-methyl-3,4-dihydroquinazolin-4-one | CH...)
Show SMILES Cc1nc2cccc(Cl)c2c(=O)[nH]1
Show InChI InChI=1S/C9H7ClN2O/c1-5-11-7-4-2-3-6(10)8(7)9(13)12-5/h2-4H,1H3,(H,11,12,13)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1


J Med Chem 47: 4151-4 (2004)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27660
PNG
(4-Benzyl-2H-phthalazin-1-one | 4-benzyl-1,2-dihydr...)
Show SMILES O=c1[nH]nc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C15H12N2O/c18-15-13-9-5-4-8-12(13)14(16-17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
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n/an/a 770n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 110n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1


Bioorg Med Chem Lett 15: 4221-5 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/an/a 1.70n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by surface plasmon resonance analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27660
PNG
(4-Benzyl-2H-phthalazin-1-one | 4-benzyl-1,2-dihydr...)
Show SMILES O=c1[nH]nc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C15H12N2O/c18-15-13-9-5-4-8-12(13)14(16-17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
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n/an/a 770n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 110n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



BioMarin Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/an/an/a 5.90n/an/an/an/a



BioMarin Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibition of PARP in human LoVo cells assessed as inhibition of poly(ADP)-ribose polymerization for 30 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/an/a 110n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1 by isothermal titration colorimetry


J Med Chem 52: 3108-11 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 110n/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


J Med Chem 52: 3108-11 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay


J Med Chem 52: 6803-13 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27088
PNG
(1H-1,3-benzodiazole-4-carboxamide | 1H-benzimidazo...)
Show SMILES NC(=O)c1cccc2nc[nH]c12
Show InChI InChI=1S/C8H7N3O/c9-8(12)5-2-1-3-6-7(5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)
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n/an/a 240n/an/an/an/an/an/a



Johns Hopkins University Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of PARP1


J Med Chem 53: 4561-84 (2010)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 20n/an/an/an/an/an/a



Johns Hopkins University Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of PARP1


J Med Chem 53: 4561-84 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27712
PNG
(5-chloro-2-methyl-3,4-dihydroquinazolin-4-one | CH...)
Show SMILES Cc1nc2cccc(Cl)c2c(=O)[nH]1
Show InChI InChI=1S/C9H7ClN2O/c1-5-11-7-4-2-3-6(10)8(7)9(13)12-5/h2-4H,1H3,(H,11,12,13)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Johns Hopkins University Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of PARP1


J Med Chem 53: 4561-84 (2010)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27712
PNG
(5-chloro-2-methyl-3,4-dihydroquinazolin-4-one | CH...)
Show SMILES Cc1nc2cccc(Cl)c2c(=O)[nH]1
Show InChI InChI=1S/C9H7ClN2O/c1-5-11-7-4-2-3-6(10)8(7)9(13)12-5/h2-4H,1H3,(H,11,12,13)
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n/an/a 1.18E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry


Eur J Med Chem 50: 264-73 (2012)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 110n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry


Eur J Med Chem 50: 264-73 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay


Bioorg Med Chem 22: 1089-103 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/an/an/a 20n/an/an/an/a


TBA

Assay Description
Inhibition of ARTD1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 170n/an/an/an/an/an/a



Washington University in Saint Louis

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA


Bioorg Med Chem 22: 1700-7 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 23: 1993-6 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM26659
PNG
(7,3-dihydroxyflavone | 7-hydroxy-2-(3-hydroxypheny...)
Show SMILES Oc1cccc(c1)-c1cc(=O)c2ccc(O)cc2o1
Show InChI InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H
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n/an/a 9.50E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ARTD1 by fluorescence assay


J Med Chem 56: 3507-17 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ARTD1 by fluorescence assay


J Med Chem 56: 3507-17 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27660
PNG
(4-Benzyl-2H-phthalazin-1-one | 4-benzyl-1,2-dihydr...)
Show SMILES O=c1[nH]nc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C15H12N2O/c18-15-13-9-5-4-8-12(13)14(16-17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
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n/an/a 770n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Bioorg Med Chem Lett 18: 3942-5 (2008)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 19n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27496
PNG
((4Z)-4-[(1-methyl-1H-pyrrol-2-yl)methylidene]-1,2,...)
Show SMILES Cn1cccc1\C=C1/C(=O)NC(=O)c2ccccc12
Show InChI InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
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n/an/a 45n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27493
PNG
(2-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-1,...)
Show SMILES Cc1nc[nH]c1C1CCN(CC1)c1nc2cccc3C(=O)CCn1c23
Show InChI InChI=1S/C19H21N5O/c1-12-17(21-11-20-12)13-5-8-23(9-6-13)19-22-15-4-2-3-14-16(25)7-10-24(19)18(14)15/h2-4,11,13H,5-10H2,1H3,(H,20,21)
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n/an/a 4.40n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/an/an/a 1.60E+5n/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay


Bioorg Med Chem Lett 23: 4501-5 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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UniChem

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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ARTD1 by fluorescence assay


J Med Chem 56: 3507-17 (2013)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 catalytic activity after 10 mins by ELISA


Bioorg Med Chem Lett 23: 4501-5 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/an/an/a 3.00E+3n/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide


Bioorg Med Chem Lett 23: 4501-5 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 7459,7458,27660,27703,27712,27720,27682,27686,26659,27088,27135,27136,27493,27496,27497
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM7459
JPEG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
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PC cid
PC sid
PDB
-7.12-4.08-3.055.14730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM7458
JPEG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
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PC sid
PDB
-6.66-5.38-1.284.81730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)