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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 50034607   
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))
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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365156
PNG
(CHEMBL1949866)
Show SMILES Cc1nc2c(N)cccc2c(=O)[nH]1
Show InChI InChI=1S/C9H9N3O/c1-5-11-8-6(9(13)12-5)3-2-4-7(8)10/h2-4H,10H2,1H3,(H,11,12,13)
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n/an/a 400n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50068761
PNG
(2,8-Dimethyl-3H-quinazolin-4-one | CHEMBL151549)
Show SMILES Cc1nc2c(C)cccc2c(=O)[nH]1
Show InChI InChI=1S/C10H10N2O/c1-6-4-3-5-8-9(6)11-7(2)12-10(8)13/h3-5H,1-2H3,(H,11,12,13)
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n/an/a 490n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365150
PNG
(CHEMBL1949858)
Show SMILES Nc1cccc2c1nc[nH]c2=O
Show InChI InChI=1S/C8H7N3O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4H,9H2,(H,10,11,12)
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n/an/a 760n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50241202
PNG
(2-Methyl-3H-quinazolin-4-one | CHEMBL395092)
Show SMILES Cc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
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n/an/a 1.21E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365149
PNG
(CHEMBL1949857)
Show SMILES Cc1cccc2c1nc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c1-6-3-2-4-7-8(6)10-5-11-9(7)12/h2-5H,1H3,(H,10,11,12)
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n/an/a 1.32E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365151
PNG
(CHEMBL1949860)
Show SMILES Cc1cc(C)c2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C10H10N2O/c1-6-3-7(2)9-8(4-6)10(13)12-5-11-9/h3-5H,1-2H3,(H,11,12,13)
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n/an/a 1.39E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365152
PNG
(CHEMBL1949862)
Show SMILES Cc1nc2cccc(F)c2c(=O)[nH]1
Show InChI InChI=1S/C9H7FN2O/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 1.97E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365155
PNG
(CHEMBL1949865)
Show SMILES Cc1nc2c(Cl)cccc2c(=O)[nH]1
Show InChI InChI=1S/C9H7ClN2O/c1-5-11-8-6(9(13)12-5)3-2-4-7(8)10/h2-4H,1H3,(H,11,12,13)
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n/an/a 2.65E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365135
PNG
(CHEMBL1949841)
Show SMILES Clc1cccc2nc[nH]c(=O)c12
Show InChI InChI=1S/C8H5ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
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n/an/a 3.19E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365153
PNG
(CHEMBL1949863)
Show SMILES Cc1nc2cccc(C)c2c(=O)[nH]1
Show InChI InChI=1S/C10H10N2O/c1-6-4-3-5-8-9(6)10(13)12-7(2)11-8/h3-5H,1-2H3,(H,11,12,13)
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n/an/a 5.31E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365147
PNG
(CHEMBL1949855)
Show SMILES Clc1cccc2c1nc[nH]c2=O
Show InChI InChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4H,(H,10,11,12)
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n/an/a 5.65E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27504
PNG
(4-HQN | 4-hydroxyquinazoline | CHEMBL266540 | quin...)
Show SMILES O=c1[nH]cnc2ccccc12
Show InChI InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
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n/an/a 5.75E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365134
PNG
(CHEMBL1949840)
Show SMILES Fc1cccc2nc[nH]c(=O)c12
Show InChI InChI=1S/C8H5FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
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n/an/a 7.04E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365144
PNG
(CHEMBL1949850)
Show SMILES FC(F)(F)c1ccc2c(c1)nc[nH]c2=O
Show InChI InChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4H,(H,13,14,15)
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n/an/a 7.50E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365137
PNG
(CHEMBL1949843)
Show SMILES Fc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
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n/an/a 9.01E+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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365138
PNG
(CHEMBL1949844)
Show SMILES Clc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
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n/an/a 1.10E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
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 1.10E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365154
PNG
(CHEMBL1949864)
Show SMILES Cc1cc(C)c2nc(C)[nH]c(=O)c2c1
Show InChI InChI=1S/C11H12N2O/c1-6-4-7(2)10-9(5-6)11(14)13-8(3)12-10/h4-5H,1-3H3,(H,12,13,14)
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n/an/a 1.32E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365146
PNG
(CHEMBL1949854)
Show SMILES Fc1cccc2c1nc[nH]c2=O
Show InChI InChI=1S/C8H5FN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4H,(H,10,11,12)
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n/an/a 1.88E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365142
PNG
(CHEMBL1373905)
Show SMILES [O-][N+](=O)c1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4H,(H,9,10,12)
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n/an/a 2.50E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365148
PNG
(CHEMBL1949856)
Show SMILES FC(F)(F)c1cccc2c1nc[nH]c2=O
Show InChI InChI=1S/C9H5F3N2O/c10-9(11,12)6-3-1-2-5-7(6)13-4-14-8(5)15/h1-4H,(H,13,14,15)
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n/an/a 2.50E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365140
PNG
(CHEMBL1949846)
Show SMILES Oc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C8H6N2O2/c11-5-1-2-7-6(3-5)8(12)10-4-9-7/h1-4,11H,(H,9,10,12)
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n/an/a 2.50E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365139
PNG
(CHEMBL1949845)
Show SMILES Ic1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
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n/an/a 2.50E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365136
PNG
(CHEMBL1949842)
Show SMILES Cc1cccc2nc[nH]c(=O)c12
Show InChI InChI=1S/C9H8N2O/c1-6-3-2-4-7-8(6)9(12)11-5-10-7/h2-5H,1H3,(H,10,11,12)
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n/an/a 2.50E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365143
PNG
(CHEMBL1949848)
Show SMILES Nc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
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n/an/a 2.50E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365145
PNG
(CHEMBL1949851)
Show SMILES Cc1ccc2c(c1)nc[nH]c2=O
Show InChI InChI=1S/C9H8N2O/c1-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5H,1H3,(H,10,11,12)
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n/an/a 2.50E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50365141
PNG
(CHEMBL1949847)
Show SMILES Cc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C9H8N2O/c1-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5H,1H3,(H,10,11,12)
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n/an/a 2.50E+4n/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)


Article DOI: 10.1016/j.ejmech.2012.02.001
BindingDB Entry DOI: 10.7270/Q2FT8MGP
More data for this
Ligand-Target Pair