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PubMed code 19553114

Compile data set for download or QSAR
Found 38 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))		BDBM50297829
PNG
(7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-...)
Show SMILES O=c1[nH]c2cc(CN3CCCC3)ccc2n2cccc12
Show InChI InChI=1S/C16H17N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,20)
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 5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297828
PNG
(7-(piperidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4...)
Show SMILES O=c1[nH]c2cc(CN3CCCCC3)ccc2n2cccc12
Show InChI InChI=1S/C17H19N3O/c21-17-16-5-4-10-20(16)15-7-6-13(11-14(15)18-17)12-19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21)
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 9n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297834
PNG
(7-((3-morpholinopropylamino)methyl)pyrrolo[1,2-a]q...)
Show SMILES O=c1[nH]c2cc(CNCCCN3CCOCC3)ccc2n2cccc12
Show InChI InChI=1S/C19H24N4O2/c24-19-18-3-1-8-23(18)17-5-4-15(13-16(17)21-19)14-20-6-2-7-22-9-11-25-12-10-22/h1,3-5,8,13,20H,2,6-7,9-12,14H2,(H,21,24)
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 23n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297839
PNG
(7-(pyrrolidine-1-carbonyl)pyrrolo[1,2-a]quinoxalin...)
Show SMILES O=C(N1CCCC1)c1ccc2c(c1)[nH]c(=O)c1cccn21
Show InChI InChI=1S/C16H15N3O2/c20-15-14-4-3-9-19(14)13-6-5-11(10-12(13)17-15)16(21)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,17,20)
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 23n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297830
PNG
(7-((isopropylamino)methyl)pyrrolo[1,2-a]quinoxalin...)
Show SMILES CC(C)NCc1ccc2c(c1)[nH]c(=O)c1cccn21
Show InChI InChI=1S/C15H17N3O/c1-10(2)16-9-11-5-6-13-12(8-11)17-15(19)14-4-3-7-18(13)14/h3-8,10,16H,9H2,1-2H3,(H,17,19)
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 26n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297835
PNG
(8-((cyclopropylamino)methyl)pyrrolo[1,2-a]quinoxal...)
Show SMILES O=c1[nH]c2ccc(CNC3CC3)cc2n2cccc12
Show InChI InChI=1S/C15H15N3O/c19-15-13-2-1-7-18(13)14-8-10(3-6-12(14)17-15)9-16-11-4-5-11/h1-3,6-8,11,16H,4-5,9H2,(H,17,19)
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 31n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297827
PNG
(7-((cyclopropylamino)methyl)pyrrolo[1,2-a]quinoxal...)
Show SMILES O=c1[nH]c2cc(CNC3CC3)ccc2n2cccc12
Show InChI InChI=1S/C15H15N3O/c19-15-14-2-1-7-18(14)13-6-3-10(8-12(13)17-15)9-16-11-4-5-11/h1-3,6-8,11,16H,4-5,9H2,(H,17,19)
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 37n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297836
PNG
(8-(piperidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4...)
Show SMILES O=c1[nH]c2ccc(CN3CCCCC3)cc2n2cccc12
Show InChI InChI=1S/C17H19N3O/c21-17-15-5-4-10-20(15)16-11-13(6-7-14(16)18-17)12-19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21)
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 47n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297837
PNG
(8-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-...)
Show SMILES O=c1[nH]c2ccc(CN3CCCC3)cc2n2cccc12
Show InChI InChI=1S/C16H17N3O/c20-16-14-4-3-9-19(14)15-10-12(5-6-13(15)17-16)11-18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,20)
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 48n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297848
PNG
(3-((dimethylamino)methyl)-7,8,9,10-tetrahydro-5H-p...)
Show SMILES CN(C)Cc1ccc2N3CCCCC3C(=O)Nc2c1
Show InChI InChI=1S/C15H21N3O/c1-17(2)10-11-6-7-13-12(9-11)16-15(19)14-5-3-4-8-18(13)14/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,16,19)
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 63n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297845
PNG
(7-(pyrrolidin-1-ylmethyl)-1,2,3,3a-tetrahydropyrro...)
Show SMILES O=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12
Show InChI InChI=1S/C16H21N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h5-6,10,15H,1-4,7-9,11H2,(H,17,20)
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 96n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297847
PNG
(3-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-5H-p...)
Show SMILES O=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12
Show InChI InChI=1S/C17H23N3O/c21-17-16-5-1-2-10-20(16)15-7-6-13(11-14(15)18-17)12-19-8-3-4-9-19/h6-7,11,16H,1-5,8-10,12H2,(H,18,21)
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 115n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297833
PNG
(7-((2-(pyrrolidin-1-yl)ethylamino)methyl)pyrrolo[1...)
Show SMILES O=c1[nH]c2cc(CNCCN3CCCC3)ccc2n2cccc12
Show InChI InChI=1S/C18H22N4O/c23-18-17-4-3-10-22(17)16-6-5-14(12-15(16)20-18)13-19-7-11-21-8-1-2-9-21/h3-6,10,12,19H,1-2,7-9,11,13H2,(H,20,23)
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 133n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297838
PNG
(4-oxo-N-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[1,...)
Show SMILES O=C(NCc1ccncc1)c1ccc2c(c1)[nH]c(=O)c1cccn21
Show InChI InChI=1S/C18H14N4O2/c23-17(20-11-12-5-7-19-8-6-12)13-3-4-15-14(10-13)21-18(24)16-2-1-9-22(15)16/h1-10H,11H2,(H,20,23)(H,21,24)
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 149n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297831
PNG
(7-((benzylamino)methyl)pyrrolo[1,2-a]quinoxalin-4(...)
Show SMILES O=c1[nH]c2cc(CNCc3ccccc3)ccc2n2cccc12
Show InChI InChI=1S/C19H17N3O/c23-19-18-7-4-10-22(18)17-9-8-15(11-16(17)21-19)13-20-12-14-5-2-1-3-6-14/h1-11,20H,12-13H2,(H,21,23)
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 161n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297846
PNG
(7-((dimethylamino)methyl)-1,2,3,3a-tetrahydropyrro...)
Show SMILES CN(C)Cc1ccc2N3CCCC3C(=O)Nc2c1
Show InChI InChI=1S/C14H19N3O/c1-16(2)9-10-5-6-12-11(8-10)15-14(18)13-4-3-7-17(12)13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,15,18)
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 190n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297826
PNG
(CHEMBL555751 | pyrrolo[1,2-a]quinoxalin-4(5H)-one)
Show SMILES O=c1[nH]c2ccccc2n2cccc12
Show InChI InChI=1S/C11H8N2O/c14-11-10-6-3-7-13(10)9-5-2-1-4-8(9)12-11/h1-7H,(H,12,14)
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 238n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297840
PNG
(4-oxo-N-(2-(pyrrolidin-1-yl)ethyl)-4,5-dihydropyrr...)
Show SMILES O=C(NCCN1CCCC1)c1ccc2c(c1)[nH]c(=O)c1cccn21
Show InChI InChI=1S/C18H20N4O2/c23-17(19-7-11-21-8-1-2-9-21)13-5-6-15-14(12-13)20-18(24)16-4-3-10-22(15)16/h3-6,10,12H,1-2,7-9,11H2,(H,19,23)(H,20,24)
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 239n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297841
PNG
(7-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]quinoxalin-...)
Show SMILES O=c1[nH]c2cc(CN3CCCC3)ccc2n2ccnc12
Show InChI InChI=1S/C15H16N4O/c20-15-14-16-5-8-19(14)13-4-3-11(9-12(13)17-15)10-18-6-1-2-7-18/h3-5,8-9H,1-2,6-7,10H2,(H,17,20)
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 280n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297842
PNG
(7-((dimethylamino)methyl)imidazo[1,2-a]quinoxalin-...)
Show SMILES CN(C)Cc1ccc2c(c1)[nH]c(=O)c1nccn21
Show InChI InChI=1S/C13H14N4O/c1-16(2)8-9-3-4-11-10(7-9)15-13(18)12-14-5-6-17(11)12/h3-7H,8H2,1-2H3,(H,15,18)
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 519n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297843
PNG
(8-((dimethylamino)methyl)-5,6-dihydro-4H-benzo[f]p...)
Show SMILES CN(C)Cc1ccc-2c(CNC(=O)c3cccn-23)c1
Show InChI InChI=1S/C15H17N3O/c1-17(2)10-11-5-6-13-12(8-11)9-16-15(19)14-4-3-7-18(13)14/h3-8H,9-10H2,1-2H3,(H,16,19)
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 589n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297832
PNG
(7-((2-oxopyrrolidin-1-yl)methyl)pyrrolo[1,2-a]quin...)
Show SMILES O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn21
Show InChI InChI=1S/C16H15N3O2/c20-15-4-2-7-18(15)10-11-5-6-13-12(9-11)17-16(21)14-3-1-8-19(13)14/h1,3,5-6,8-9H,2,4,7,10H2,(H,17,21)
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 698n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297844
PNG
(8-(pyrrolidin-1-ylmethyl)-5,6-dihydro-4H-benzo[f]p...)
Show SMILES O=C1NCc2cc(CN3CCCC3)ccc2-n2cccc12
Show InChI InChI=1S/C17H19N3O/c21-17-16-4-3-9-20(16)15-6-5-13(10-14(15)11-18-17)12-19-7-1-2-8-19/h3-6,9-10H,1-2,7-8,11-12H2,(H,18,21)
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 1.12E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297828
PNG
(7-(piperidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4...)
Show SMILES O=c1[nH]c2cc(CN3CCCCC3)ccc2n2cccc12
Show InChI InChI=1S/C17H19N3O/c21-17-16-5-4-10-20(16)15-7-6-13(11-14(15)18-17)12-19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21)
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n/an/an/an/a 11n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297837
PNG
(8-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-...)
Show SMILES O=c1[nH]c2ccc(CN3CCCC3)cc2n2cccc12
Show InChI InChI=1S/C16H17N3O/c20-16-14-4-3-9-19(14)15-10-12(5-6-13(15)17-16)11-18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,20)
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n/an/an/an/a 29n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297839
PNG
(7-(pyrrolidine-1-carbonyl)pyrrolo[1,2-a]quinoxalin...)
Show SMILES O=C(N1CCCC1)c1ccc2c(c1)[nH]c(=O)c1cccn21
Show InChI InChI=1S/C16H15N3O2/c20-15-14-4-3-9-19(14)13-6-5-11(10-12(13)17-15)16(21)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,17,20)
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n/an/an/an/a 280n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297833
PNG
(7-((2-(pyrrolidin-1-yl)ethylamino)methyl)pyrrolo[1...)
Show SMILES O=c1[nH]c2cc(CNCCN3CCCC3)ccc2n2cccc12
Show InChI InChI=1S/C18H22N4O/c23-18-17-4-3-10-22(17)16-6-5-14(12-15(16)20-18)13-19-7-11-21-8-1-2-9-21/h3-6,10,12,19H,1-2,7-9,11,13H2,(H,20,23)
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n/an/an/an/a 171n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297827
PNG
(7-((cyclopropylamino)methyl)pyrrolo[1,2-a]quinoxal...)
Show SMILES O=c1[nH]c2cc(CNC3CC3)ccc2n2cccc12
Show InChI InChI=1S/C15H15N3O/c19-15-14-2-1-7-18(14)13-6-3-10(8-12(13)17-15)9-16-11-4-5-11/h1-3,6-8,11,16H,4-5,9H2,(H,17,19)
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n/an/an/an/a 39n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297847
PNG
(3-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-5H-p...)
Show SMILES O=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12
Show InChI InChI=1S/C17H23N3O/c21-17-16-5-1-2-10-20(16)15-7-6-13(11-14(15)18-17)12-19-8-3-4-9-19/h6-7,11,16H,1-5,8-10,12H2,(H,18,21)
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n/an/an/an/a 58n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297846
PNG
(7-((dimethylamino)methyl)-1,2,3,3a-tetrahydropyrro...)
Show SMILES CN(C)Cc1ccc2N3CCCC3C(=O)Nc2c1
Show InChI InChI=1S/C14H19N3O/c1-16(2)9-10-5-6-12-11(8-10)15-14(18)13-4-3-7-17(12)13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,15,18)
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n/an/an/an/a 646n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297831
PNG
(7-((benzylamino)methyl)pyrrolo[1,2-a]quinoxalin-4(...)
Show SMILES O=c1[nH]c2cc(CNCc3ccccc3)ccc2n2cccc12
Show InChI InChI=1S/C19H17N3O/c23-19-18-7-4-10-22(18)17-9-8-15(11-16(17)21-19)13-20-12-14-5-2-1-3-6-14/h1-11,20H,12-13H2,(H,21,23)
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n/an/an/an/a 164n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297830
PNG
(7-((isopropylamino)methyl)pyrrolo[1,2-a]quinoxalin...)
Show SMILES CC(C)NCc1ccc2c(c1)[nH]c(=O)c1cccn21
Show InChI InChI=1S/C15H17N3O/c1-10(2)16-9-11-5-6-13-12(8-11)17-15(19)14-4-3-7-18(13)14/h3-8,10,16H,9H2,1-2H3,(H,17,19)
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n/an/an/an/a 14n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297836
PNG
(8-(piperidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4...)
Show SMILES O=c1[nH]c2ccc(CN3CCCCC3)cc2n2cccc12
Show InChI InChI=1S/C17H19N3O/c21-17-15-5-4-10-20(15)16-11-13(6-7-14(16)18-17)12-19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21)
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n/an/an/an/a 31n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297835
PNG
(8-((cyclopropylamino)methyl)pyrrolo[1,2-a]quinoxal...)
Show SMILES O=c1[nH]c2ccc(CNC3CC3)cc2n2cccc12
Show InChI InChI=1S/C15H15N3O/c19-15-13-2-1-7-18(13)14-8-10(3-6-12(14)17-15)9-16-11-4-5-11/h1-3,6-8,11,16H,4-5,9H2,(H,17,19)
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n/an/an/an/a 25n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297829
PNG
(7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-...)
Show SMILES O=c1[nH]c2cc(CN3CCCC3)ccc2n2cccc12
Show InChI InChI=1S/C16H17N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,20)
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n/an/an/an/a 6n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297848
PNG
(3-((dimethylamino)methyl)-7,8,9,10-tetrahydro-5H-p...)
Show SMILES CN(C)Cc1ccc2N3CCCCC3C(=O)Nc2c1
Show InChI InChI=1S/C15H21N3O/c1-17(2)10-11-6-7-13-12(9-11)16-15(19)14-5-3-4-8-18(13)14/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,16,19)
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n/an/an/an/a 39n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297834
PNG
(7-((3-morpholinopropylamino)methyl)pyrrolo[1,2-a]q...)
Show SMILES O=c1[nH]c2cc(CNCCCN3CCOCC3)ccc2n2cccc12
Show InChI InChI=1S/C19H24N4O2/c24-19-18-3-1-8-23(18)17-5-4-15(13-16(17)21-19)14-20-6-2-7-22-9-11-25-12-10-22/h1,3-5,8,13,20H,2,6-7,9-12,14H2,(H,21,24)
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n/an/an/an/a 40n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50297845
PNG
(7-(pyrrolidin-1-ylmethyl)-1,2,3,3a-tetrahydropyrro...)
Show SMILES O=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12
Show InChI InChI=1S/C16H21N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h5-6,10,15H,1-4,7-9,11H2,(H,17,20)
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n/an/an/an/a>1.00E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis

Bioorg Med Chem Lett 19: 4050-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.016
BindingDB Entry DOI: 10.7270/Q2QJ7HB0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%