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PubMed code 16290935

Compile data set for download or QSAR
Found 17 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))		BDBM27498
PNG
(10-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13...)
Show SMILES Nc1ccc2C(=O)NC(=O)c3cccc1c23
Show InChI InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
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n/an/a 26n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177482
PNG
(1,2,3,11-Tetrahydro-5,11-diaza-benzo[a]trindene-4,...)
Show SMILES O=C1NC(=O)c2c1c1CCCc1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C17H12N2O2/c20-16-13-8-5-3-6-9(8)15-12(14(13)17(21)19-16)10-4-1-2-7-11(10)18-15/h1-2,4,7,18H,3,5-6H2,(H,19,20,21)
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n/an/a 36n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177478
PNG
(1,7,8,9-tetrahydro-1,5-diaza-trindene-4,6-dione | ...)
Show SMILES O=C1NC(=O)c2c1c1CCCc1c1[nH]ccc21
Show InChI InChI=1S/C13H10N2O2/c16-12-9-6-2-1-3-7(6)11-8(4-5-14-11)10(9)13(17)15-12/h4-5,14H,1-3H2,(H,15,16,17)
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n/an/a 40n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177476
PNG
(1,2,3,5,6,11-hexahydro-5,11-diaza-benzo[a]trinden-...)
Show SMILES O=C1NCc2c1c1CCCc1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C17H14N2O/c20-17-15-9-5-3-6-10(9)16-14(12(15)8-18-17)11-4-1-2-7-13(11)19-16/h1-2,4,7,19H,3,5-6,8H2,(H,18,20)
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n/an/a 90n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177486
PNG
(4,5-dimethylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dio...)
Show SMILES Cc1c2C(=O)NC(=O)c2c2c3ccccc3[nH]c2c1C
Show InChI InChI=1S/C16H12N2O2/c1-7-8(2)14-12(9-5-3-4-6-10(9)17-14)13-11(7)15(19)18-16(13)20/h3-6,17H,1-2H3,(H,18,19,20)
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n/an/a 700n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177472
PNG
(CHEMBL373066 | pyrrolo[3,4-e]indole-1,3(2H,6H)-dio...)
Show SMILES O=C1NC(=O)c2c1ccc1[nH]ccc21
Show InChI InChI=1S/C10H6N2O2/c13-9-6-1-2-7-5(3-4-11-7)8(6)10(14)12-9/h1-4,11H,(H,12,13,14)
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n/an/a 750n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177481
PNG
(4-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione |...)
Show SMILES Cc1cc2[nH]c3ccccc3c2c2C(=O)NC(=O)c12
Show InChI InChI=1S/C15H10N2O2/c1-7-6-10-12(8-4-2-3-5-9(8)16-10)13-11(7)14(18)17-15(13)19/h2-6,16H,1H3,(H,17,18,19)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177480
PNG
(7,8-dihydrocyclopenta[e]isoindole-1,3(2H,6H)-dione...)
Show SMILES O=C1NC(=O)c2c3CCCc3ccc12
Show InChI InChI=1S/C11H9NO2/c13-10-8-5-4-6-2-1-3-7(6)9(8)11(14)12-10/h4-5H,1-3H2,(H,12,13,14)
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n/an/a 2.22E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177483
PNG
(5-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione |...)
Show SMILES Cc1cc2C(=O)NC(=O)c2c2c3ccccc3[nH]c12
Show InChI InChI=1S/C15H10N2O2/c1-7-6-9-12(15(19)17-14(9)18)11-8-4-2-3-5-10(8)16-13(7)11/h2-6,16H,1H3,(H,17,18,19)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177474
PNG
(1,2-dihydro-11H-3-oxa-5,11-diaza-benzo[a]trindene-...)
Show SMILES O=C1NC(=O)c2c1c1OCCc1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C16H10N2O3/c19-15-11-10-7-3-1-2-4-9(7)17-13(10)8-5-6-21-14(8)12(11)16(20)18-15/h1-4,17H,5-6H2,(H,18,19,20)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177485
PNG
(2,3-dihydro-1H-11-thia-5-aza-benzo[a]trindene-4,6-...)
Show SMILES O=C1NC(=O)c2c1c1CCCc1c1sc3ccccc3c21
Show InChI InChI=1S/C17H11NO2S/c19-16-13-8-5-3-6-9(8)15-12(14(13)17(20)18-16)10-4-1-2-7-11(10)21-15/h1-2,4,7H,3,5-6H2,(H,18,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177475
PNG
(5-ethyl-4-propylpyrrolo[3,4-c]carbazole-1,3(2H,6H)...)
Show SMILES CCCc1c2C(=O)NC(=O)c2c2c([nH]c3ccccc23)c1CC
Show InChI InChI=1S/C19H18N2O2/c1-3-7-11-10(4-2)17-14(12-8-5-6-9-13(12)20-17)16-15(11)18(22)21-19(16)23/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,21,22,23)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177477
PNG
(CHEMBL370869 | pyrrolo[3,4-c]carbazole-1,3(2H,6H)-...)
Show SMILES O=C1NC(=O)c2c1ccc1[nH]c3ccccc3c21
Show InChI InChI=1S/C14H8N2O2/c17-13-8-5-6-10-11(12(8)14(18)16-13)7-3-1-2-4-9(7)15-10/h1-6,15H,(H,16,17,18)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50134580
PNG
(1,2,3,8-tetrahydro-benzo[a]pyrrolo[3,4-c]carbazole...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1ccccc21
Show InChI InChI=1S/C18H10N2O2/c21-17-14-9-5-1-2-6-10(9)16-13(15(14)18(22)20-17)11-7-3-4-8-12(11)19-16/h1-8,19H,(H,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177484
PNG
(4,14-diazapentacyclo[11.7.0.0^{2,6}.0^{7,12}.0^{15...)
Show SMILES O=C1NC(=O)c2c1c1CCCCc1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C18H14N2O2/c21-17-14-9-5-1-2-6-10(9)16-13(15(14)18(22)20-17)11-7-3-4-8-12(11)19-16/h3-4,7-8,19H,1-2,5-6H2,(H,20,21,22)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177473
PNG
(2,3-dihydro-1H-11-oxa-5-aza-benzo[a]trindene-4,6-d...)
Show SMILES O=C1NC(=O)c2c1c1CCCc1c1oc3ccccc3c21
Show InChI InChI=1S/C17H11NO3/c19-16-13-8-5-3-6-9(8)15-12(14(13)17(20)18-16)10-4-1-2-7-11(10)21-15/h1-2,4,7H,3,5-6H2,(H,18,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50177479
PNG
(1,2,3,4,5,11-hexahydro-5,11-diaza-benzo[a]trinden-...)
Show SMILES O=C1NCc2c3CCCc3c3[nH]c4ccccc4c3c12
Show InChI InChI=1S/C17H14N2O/c20-17-15-12(8-18-17)9-5-3-6-10(9)16-14(15)11-4-1-2-7-13(11)19-16/h1-2,4,7,19H,3,5-6,8H2,(H,18,20)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human PARP1 expressed in PC12 cells

Bioorg Med Chem Lett 16: 938-42 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.099
BindingDB Entry DOI: 10.7270/Q2222TB3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%