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PubMed code 19800803

Compile data set for download or QSAR
Found 16 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))		BDBM50304572
PNG
(5-Oxo-5,6-dihydro-pyrido[2',1':2,3]imidazo[4,5-c]i...)
Show SMILES O=c1[nH]c2c(nc3cc(ccn23)S(=O)(=O)NCCCN2CCOCC2)c2ccccc12
Show InChI InChI=1S/C21H23N5O4S/c27-21-17-5-2-1-4-16(17)19-20(24-21)26-9-6-15(14-18(26)23-19)31(28,29)22-7-3-8-25-10-12-30-13-11-25/h1-2,4-6,9,14,22H,3,7-8,10-13H2,(H,24,27)
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n/an/a 36n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304575
PNG
(10-Methyl-6H-pyrido[2',1':1,2]imidazo[5,4-c]isoqui...)
Show SMILES Cc1ccn2c(c1)nc1c2[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C15H11N3O/c1-9-6-7-18-12(8-9)16-13-10-4-2-3-5-11(10)15(19)17-14(13)18/h2-8H,1H3,(H,17,19)
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n/an/a 470n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304570
PNG
(10-Methyl-pyrimido[1',2':1,2]imidazo[5,4-c]isoquin...)
Show SMILES Cc1ccn2c(nc3c2[nH]c(=O)c2ccccc32)n1
Show InChI InChI=1S/C14H10N4O/c1-8-6-7-18-12-11(16-14(18)15-8)9-4-2-3-5-10(9)13(19)17-12/h2-7H,1H3,(H,17,19)
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n/an/a 560n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304573
PNG
(CHEMBL596091 | Pyrido[2',1':2,3]imidazo[4,5-c]isoq...)
Show SMILES O=c1[nH]c2c(nc3ccccn23)c2ccccc12
Show InChI InChI=1S/C14H9N3O/c18-14-10-6-2-1-5-9(10)12-13(16-14)17-8-4-3-7-11(17)15-12/h1-8H,(H,16,18)
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n/an/a 850n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304567
PNG
(6H-Pyrimido[4',3':1,2]imidazo[5,4-c]isoquinolin-5-...)
Show SMILES O=c1[nH]c2c(nc3cnccn23)c2ccccc12
Show InChI InChI=1S/C13H8N4O/c18-13-9-4-2-1-3-8(9)11-12(16-13)17-6-5-14-7-10(17)15-11/h1-7H,(H,16,18)
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n/an/a 3.23E+3n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304574
PNG
(11-Methyl-6H-pyrido[2',1':1,2]imidazo[5,4-c]isoqui...)
Show SMILES Cc1cccn2c1nc1c2[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C15H11N3O/c1-9-5-4-8-18-13(9)16-12-10-6-2-3-7-11(10)15(19)17-14(12)18/h2-8H,1H3,(H,17,19)
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n/an/a 3.31E+3n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304569
PNG
(6H-Naphto[2',1':1,2]imidazo[5,4-c]isoquinolin-5-on...)
Show SMILES O=c1[nH]c2c(nc3c4ccccc4ccn23)c2ccccc12
Show InChI InChI=1S/C18H11N3O/c22-18-14-8-4-3-7-13(14)15-17(20-18)21-10-9-11-5-1-2-6-12(11)16(21)19-15/h1-10H,(H,20,22)
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n/an/a 4.11E+3n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304576
PNG
(9-Methyl-6H-pyrido[2',1':1,2]imidazo[5,4-c]isoquin...)
Show SMILES Cc1ccc2nc3c([nH]c(=O)c4ccccc34)n2c1
Show InChI InChI=1S/C15H11N3O/c1-9-6-7-12-16-13-10-4-2-3-5-11(10)15(19)17-14(13)18(12)8-9/h2-8H,1H3,(H,17,19)
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n/an/a 4.27E+3n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304568
PNG
(6H-Pyrimido[1',2':1,2]imidazo[5,4-c]isoquinolin-5-...)
Show SMILES O=c1[nH]c2c(nc3ncccn23)c2ccccc12
Show InChI InChI=1S/C13H8N4O/c18-12-9-5-2-1-4-8(9)10-11(16-12)17-7-3-6-14-13(17)15-10/h1-7H,(H,16,18)
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n/an/a 5.78E+3n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304565
PNG
(10-Chloro-6H-pyrido[2',1':1,2]imidazo[5,4-c]isoqui...)
Show SMILES Clc1ccn2c(c1)nc1c2[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C14H8ClN3O/c15-8-5-6-18-11(7-8)16-12-9-3-1-2-4-10(9)14(19)17-13(12)18/h1-7H,(H,17,19)
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n/an/a 5.87E+3n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27502
PNG
(3,4-dihydro-5-(4-(1-piperidinyl)butoxy)-1(2H)-isoq...)
Show SMILES O=C1NCCc2c(OCCCCN3CCCCC3)cccc12
Show InChI InChI=1S/C18H26N2O2/c21-18-16-7-6-8-17(15(16)9-10-19-18)22-14-5-4-13-20-11-2-1-3-12-20/h6-8H,1-5,9-14H2,(H,19,21)
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n/an/a 1.08E+4n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304579
PNG
(9-Bromo-6H-pyrido[2',1':1,2]imidazo[5,4-c]isoquino...)
Show SMILES Brc1ccc2nc3c([nH]c(=O)c4ccccc34)n2c1
Show InChI InChI=1S/C14H8BrN3O/c15-8-5-6-11-16-12-9-3-1-2-4-10(9)14(19)17-13(12)18(11)7-8/h1-7H,(H,17,19)
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n/an/a 1.21E+4n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304578
PNG
(9-Chloro-6H-pyrido[2',1':1,2]imidazo[5,4-c]isoquin...)
Show SMILES Clc1ccc2nc3c([nH]c(=O)c4ccccc34)n2c1
Show InChI InChI=1S/C14H8ClN3O/c15-8-5-6-11-16-12-9-3-1-2-4-10(9)14(19)17-13(12)18(11)7-8/h1-7H,(H,17,19)
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n/an/a 1.49E+4n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304566
PNG
(8,10-Dimethyl-6H-pyrido[2',1':1,2]imidazo[5,4-c]is...)
Show SMILES Cc1cc(C)n2c(c1)nc1c2[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C16H13N3O/c1-9-7-10(2)19-13(8-9)17-14-11-5-3-4-6-12(11)16(20)18-15(14)19/h3-8H,1-2H3,(H,18,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304577
PNG
(8-Methyl-6H-pyrido[2',1':1,2]imidazo[5,4-c]isoquin...)
Show SMILES Cc1cccc2nc3c([nH]c(=O)c4ccccc34)n12
Show InChI InChI=1S/C15H11N3O/c1-9-5-4-8-12-16-13-10-6-2-3-7-11(10)15(19)17-14(13)18(9)12/h2-8H,1H3,(H,17,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50304571
PNG
(10-Methoxy-6H-pyrimido[3',4':1,2]imidazo[5,4-c]iso...)
Show SMILES COc1cc2nc3c([nH]c(=O)c4ccccc34)n2cn1
Show InChI InChI=1S/C14H10N4O2/c1-20-11-6-10-16-12-8-4-2-3-5-9(8)14(19)17-13(12)18(10)7-15-11/h2-7H,1H3,(H,17,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sookmyung Women's University

Curated by ChEMBL


Assay Description
Inhibition of PARP1

Bioorg Med Chem 17: 7537-41 (2009)


Article DOI: 10.1016/j.bmc.2009.09.014
BindingDB Entry DOI: 10.7270/Q2M32VVJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%