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Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'ekker' and Initial = 'a'   
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))
BDBM50154756
PNG
(6-(4-Methylaminomethyl-phenyl)-3,4-dihydro-2H-[1,4...)
Show SMILES CNCc1ccc(cc1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C19H19N3O/c1-20-12-13-5-7-14(8-6-13)17-11-15-3-2-4-16-18(15)22(17)10-9-21-19(16)23/h2-8,11,20H,9-10,12H2,1H3,(H,21,23)
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3.80n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122777
PNG
(1-Phenyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azu...)
Show SMILES O=C1NCCn2c(nc3cccc1c23)-c1ccccc1
Show InChI InChI=1S/C16H13N3O/c20-16-12-7-4-8-13-14(12)19(10-9-17-16)15(18-13)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,20)
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4.10n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122775
PNG
(1-(4-Hydroxymethyl-phenyl)-8,9-dihydro-7H-2,7,9a-t...)
Show SMILES OCc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C17H15N3O2/c21-10-11-4-6-12(7-5-11)16-19-14-3-1-2-13-15(14)20(16)9-8-18-17(13)22/h1-7,21H,8-10H2,(H,18,22)
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4.20n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122781
PNG
(1-Naphthalen-1-yl-8,9-dihydro-7H-2,7,9a-triaza-ben...)
Show SMILES O=C1NCCn2c(nc3cccc1c23)-c1cccc2ccccc12
Show InChI InChI=1S/C20H15N3O/c24-20-16-9-4-10-17-18(16)23(12-11-21-20)19(22-17)15-8-3-6-13-5-1-2-7-14(13)15/h1-10H,11-12H2,(H,21,24)
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4.90n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27685
PNG
(2-{4-[(dimethylamino)methyl]phenyl}-3,10-diazatric...)
Show SMILES CN(C)Cc1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C20H21N3O/c1-23(2)12-13-6-8-14(9-7-13)19-15-10-11-21-20(24)16-4-3-5-17(22-19)18(15)16/h3-9,22H,10-12H2,1-2H3,(H,21,24)
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120707
PNG
(2-Thiophen-2-yl-1,3,4,5-tetrahydro-azepino[5,4,3-c...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1cccs1
Show InChI InChI=1S/C15H12N2OS/c18-15-10-3-1-4-11-13(10)9(6-7-16-15)14(17-11)12-5-2-8-19-12/h1-5,8,17H,6-7H2,(H,16,18)
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120704
PNG
(2-Naphthalen-1-yl-1,3,4,5-tetrahydro-azepino[5,4,3...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1cccc2ccccc12
Show InChI InChI=1S/C21H16N2O/c24-21-17-9-4-10-18-19(17)16(11-12-22-21)20(23-18)15-8-3-6-13-5-1-2-7-14(13)15/h1-10,23H,11-12H2,(H,22,24)
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120702
PNG
(2-(4-Trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-az...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C18H13F3N2O/c19-18(20,21)11-6-4-10(5-7-11)16-12-8-9-22-17(24)13-2-1-3-14(23-16)15(12)13/h1-7,23H,8-9H2,(H,22,24)
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122779
PNG
(1-(4-Chloro-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-b...)
Show SMILES Clc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C16H12ClN3O/c17-11-6-4-10(5-7-11)15-19-13-3-1-2-12-14(13)20(15)9-8-18-16(12)21/h1-7H,8-9H2,(H,18,21)
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5.70n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122776
PNG
(1-(4-Dimethylaminomethyl-phenyl)-8,9-dihydro-7H-2,...)
Show SMILES CN(C)Cc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)
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5.80n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120728
PNG
(2-(4-Methoxy-phenyl)-1,3,4,5-tetrahydro-azepino[5,...)
Show SMILES COc1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C18H16N2O2/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120724
PNG
(2-Phenyl-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1ccccc1
Show InChI InChI=1S/C17H14N2O/c20-17-13-7-4-8-14-15(13)12(9-10-18-17)16(19-14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,18,20)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50093374
PNG
(2-(4-Hydroxy-phenyl)-1H-benzoimidazole-4-carboxyli...)
Show SMILES NC(=O)c1cccc2nc([nH]c12)-c1ccc(O)cc1
Show InChI InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17)
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6n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154726
PNG
(6-(4-Fluoro-phenyl)-1-oxo-1,2,3,4-tetrahydro-[1,4]...)
Show SMILES Fc1ccc(cc1)-c1c(CN=O)c2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C18H14FN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7H,8-10H2,(H,20,23)
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6n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120726
PNG
(2-(3-Trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-az...)
Show SMILES FC(F)(F)c1cccc(c1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C18H13F3N2O/c19-18(20,21)11-4-1-3-10(9-11)16-12-7-8-22-17(24)13-5-2-6-14(23-16)15(12)13/h1-6,9,23H,7-8H2,(H,22,24)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120706
PNG
(2-(4-Pyrrol-1-ylmethyl-phenyl)-1,3,4,5-tetrahydro-...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1ccc(Cn2cccc2)cc1
Show InChI InChI=1S/C22H19N3O/c26-22-18-4-3-5-19-20(18)17(10-11-23-22)21(24-19)16-8-6-15(7-9-16)14-25-12-1-2-13-25/h1-9,12-13,24H,10-11,14H2,(H,23,26)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound towards human Poly (ADP-ribose) polymerase 1 (PARP-1)


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122772
PNG
(1-(3-Dimethylaminomethyl-phenyl)-8,9-dihydro-7H-2,...)
Show SMILES CN(C)Cc1cccc(c1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C19H20N4O/c1-22(2)12-13-5-3-6-14(11-13)18-21-16-8-4-7-15-17(16)23(18)10-9-20-19(15)24/h3-8,11H,9-10,12H2,1-2H3,(H,20,24)
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6.30n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154730
PNG
(6-(4-((dimethylamino)methyl)phenyl)-3,4-dihydro-[1...)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C20H21N3O/c1-22(2)13-14-6-8-15(9-7-14)18-12-16-4-3-5-17-19(16)23(18)11-10-21-20(17)24/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
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6.40n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154750
PNG
(6-(4-Pyrrol-1-ylmethyl-phenyl)-3,4-dihydro-2H-[1,4...)
Show SMILES O=C1NCCn2c(cc3cccc1c23)-c1ccc(Cn2cccc2)cc1
Show InChI InChI=1S/C22H19N3O/c26-22-19-5-3-4-18-14-20(25(21(18)19)13-10-23-22)17-8-6-16(7-9-17)15-24-11-1-2-12-24/h1-9,11-12,14H,10,13,15H2,(H,23,26)
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6.80n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154728
PNG
(6-(3-Methylaminomethyl-phenyl)-3,4-dihydro-2H-[1,4...)
Show SMILES CNCc1cccc(c1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C19H19N3O/c1-20-12-13-4-2-5-14(10-13)17-11-15-6-3-7-16-18(15)22(17)9-8-21-19(16)23/h2-7,10-11,20H,8-9,12H2,1H3,(H,21,23)
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6.90n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120710
PNG
(2-(3-Amino-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,...)
Show SMILES Nc1cccc(c1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C17H15N3O/c18-11-4-1-3-10(9-11)16-12-7-8-19-17(21)13-5-2-6-14(20-16)15(12)13/h1-6,9,20H,7-8,18H2,(H,19,21)
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7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120721
PNG
(1-Methyl-2-phenyl-1,3,4,5-tetrahydro-azepino[5,4,3...)
Show SMILES Cn1c(c2CCNC(=O)c3cccc1c23)-c1ccccc1
Show InChI InChI=1S/C18H16N2O/c1-20-15-9-5-8-14-16(15)13(10-11-19-18(14)21)17(20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,19,21)
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7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120718
PNG
(2-Pyridin-3-yl-1,3,4,5-tetrahydro-azepino[5,4,3-cd...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1cccnc1
Show InChI InChI=1S/C16H13N3O/c20-16-12-4-1-5-13-14(12)11(6-8-18-16)15(19-13)10-3-2-7-17-9-10/h1-5,7,9,19H,6,8H2,(H,18,20)
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7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154739
PNG
(6-(4-Chloro-phenyl)-1-oxo-1,2,3,4-tetrahydro-[1,4]...)
Show SMILES Clc1ccc(cc1)-c1c(CN=O)c2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C18H14ClN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7H,8-10H2,(H,20,23)
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7.5n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122774
PNG
(1-(2-Chloro-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-b...)
Show SMILES Clc1ccccc1-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C16H12ClN3O/c17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21/h1-7H,8-9H2,(H,18,21)
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7.70n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120731
PNG
(2-(1H-Pyrrol-2-yl)-1,3,4,5-tetrahydro-azepino[5,4,...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1ccc[nH]1
Show InChI InChI=1S/C15H13N3O/c19-15-10-3-1-4-11-13(10)9(6-8-17-15)14(18-11)12-5-2-7-16-12/h1-5,7,16,18H,6,8H2,(H,17,19)
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8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120723
PNG
(2-(3-Dimethylaminomethyl-phenyl)-1,3,4,5-tetrahydr...)
Show SMILES CN(C)Cc1cccc(c1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C20H21N3O/c1-23(2)12-13-5-3-6-14(11-13)19-15-9-10-21-20(24)16-7-4-8-17(22-19)18(15)16/h3-8,11,22H,9-10,12H2,1-2H3,(H,21,24)
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8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120720
PNG
(2-(2-Chloro-phenyl)-1,3,4,5-tetrahydro-azepino[5,4...)
Show SMILES Clc1ccccc1-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C17H13ClN2O/c18-13-6-2-1-4-10(13)16-11-8-9-19-17(21)12-5-3-7-14(20-16)15(11)12/h1-7,20H,8-9H2,(H,19,21)
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8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154741
PNG
(6-(4-Methoxy-phenyl)-3,4-dihydro-2H-[1,4]diazepino...)
Show SMILES COc1ccc(cc1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C18H16N2O2/c1-22-14-7-5-12(6-8-14)16-11-13-3-2-4-15-17(13)20(16)10-9-19-18(15)21/h2-8,11H,9-10H2,1H3,(H,19,21)
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8.20n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122780
PNG
(1-(3-Hydroxymethyl-phenyl)-8,9-dihydro-7H-2,7,9a-t...)
Show SMILES OCc1cccc(c1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C17H15N3O2/c21-10-11-3-1-4-12(9-11)16-19-14-6-2-5-13-15(14)20(16)8-7-18-17(13)22/h1-6,9,21H,7-8,10H2,(H,18,22)
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8.80n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120722
PNG
(2-(1H-Indol-5-yl)-1,3,4,5-tetrahydro-azepino[5,4,3...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C19H15N3O/c23-19-14-2-1-3-16-17(14)13(7-9-21-19)18(22-16)12-4-5-15-11(10-12)6-8-20-15/h1-6,8,10,20,22H,7,9H2,(H,21,23)
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9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154740
PNG
(6-(3-Dimethylaminomethyl-phenyl)-3,4-dihydro-2H-[1...)
Show SMILES CN(C)Cc1cccc(c1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C20H21N3O/c1-22(2)13-14-5-3-6-15(11-14)18-12-16-7-4-8-17-19(16)23(18)10-9-21-20(17)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24)
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9.10n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154759
PNG
(6-(4-Fluoro-phenyl)-7-(1-hydroxyimino-ethyl)-3,4-d...)
Show SMILES CC(N=O)c1c(-c2ccc(F)cc2)n2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C19H16FN3O2/c1-11(22-25)16-14-3-2-4-15-18(14)23(10-9-21-19(15)24)17(16)12-5-7-13(20)8-6-12/h2-8,11H,9-10H2,1H3,(H,21,24)
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9.10n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154735
PNG
(1-Oxo-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]i...)
Show SMILES O=NCc1cn2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C12H11N3O2/c16-12-10-3-1-2-9-8(6-14-17)7-15(11(9)10)5-4-13-12/h1-3,7H,4-6H2,(H,13,16)
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9.40n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120700
PNG
(6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol...)
Show SMILES O=C(Nc1ccccc1)c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C18H15N3O2/c22-17-13-7-4-8-14-15(13)12(9-10-19-17)16(21-14)18(23)20-11-5-2-1-3-6-11/h1-8,21H,9-10H2,(H,19,22)(H,20,23)
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120712
PNG
(2-Methoxy-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indo...)
Show SMILES COc1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C12H12N2O2/c1-16-12-8-5-6-13-11(15)7-3-2-4-9(14-12)10(7)8/h2-4,14H,5-6H2,1H3,(H,13,15)
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120730
PNG
(6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)C#N
Show InChI InChI=1S/C12H9N3O/c13-6-10-7-4-5-14-12(16)8-2-1-3-9(15-10)11(7)8/h1-3,15H,4-5H2,(H,14,16)
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11n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154729
PNG
(6-(4-Chloro-phenyl)-3,4-dihydro-2H-[1,4]diazepino[...)
Show SMILES Clc1ccc(cc1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C17H13ClN2O/c18-13-6-4-11(5-7-13)15-10-12-2-1-3-14-16(12)20(15)9-8-19-17(14)21/h1-7,10H,8-9H2,(H,19,21)
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11n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154723
PNG
(6-(4-Fluoro-phenyl)-3,4-dihydro-2H-[1,4]diazepino[...)
Show SMILES Fc1ccc(cc1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C17H13FN2O/c18-13-6-4-11(5-7-13)15-10-12-2-1-3-14-16(12)20(15)9-8-19-17(14)21/h1-7,10H,8-9H2,(H,19,21)
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11n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50122773
PNG
(1-(3-Trifluoromethyl-phenyl)-8,9-dihydro-7H-2,7,9a...)
Show SMILES FC(F)(F)c1cccc(c1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C17H12F3N3O/c18-17(19,20)11-4-1-3-10(9-11)15-22-13-6-2-5-12-14(13)23(15)8-7-21-16(12)24/h1-6,9H,7-8H2,(H,21,24)
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11.2n/an/an/an/an/an/an/an/a



Pfizer Global R&D

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1


J Med Chem 46: 210-3 (2003)


Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154742
PNG
(6-(3-Pyrrol-1-ylmethyl-phenyl)-3,4-dihydro-2H-[1,4...)
Show SMILES O=C1NCCn2c(cc3cccc1c23)-c1cccc(Cn2cccc2)c1
Show InChI InChI=1S/C22H19N3O/c26-22-19-8-4-7-18-14-20(25(21(18)19)12-9-23-22)17-6-3-5-16(13-17)15-24-10-1-2-11-24/h1-8,10-11,13-14H,9,12,15H2,(H,23,26)
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12.5n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120709
PNG
(6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol...)
Show SMILES CNC(=O)c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C13H13N3O2/c1-14-13(18)11-7-5-6-15-12(17)8-3-2-4-9(16-11)10(7)8/h2-4,16H,5-6H2,1H3,(H,14,18)(H,15,17)
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14n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154751
PNG
(6-Phenyl-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]in...)
Show SMILES O=C1NCCn2c(cc3cccc1c23)-c1ccccc1
Show InChI InChI=1S/C17H14N2O/c20-17-14-8-4-7-13-11-15(12-5-2-1-3-6-12)19(16(13)14)10-9-18-17/h1-8,11H,9-10H2,(H,18,20)
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14.3n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154722
PNG
(6-(4-Fluoro-phenyl)-7-methyl-3,4-dihydro-2H-[1,4]d...)
Show SMILES Cc1c(-c2ccc(F)cc2)n2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C18H15FN2O/c1-11-14-3-2-4-15-17(14)21(10-9-20-18(15)22)16(11)12-5-7-13(19)8-6-12/h2-8H,9-10H2,1H3,(H,20,22)
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22n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120727
PNG
(2-(2-Hydroxy-phenyl)-1,3,4,5-tetrahydro-azepino[5,...)
Show SMILES Oc1ccccc1-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C17H14N2O2/c20-14-7-2-1-4-10(14)16-11-8-9-18-17(21)12-5-3-6-13(19-16)15(11)12/h1-7,19-20H,8-9H2,(H,18,21)
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23n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120711
PNG
(2-Benzhydryl-1,3,4,5-tetrahydro-azepino[5,4,3-cd]i...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20N2O/c27-24-19-12-7-13-20-22(19)18(14-15-25-24)23(26-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,21,26H,14-15H2,(H,25,27)
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23n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50154758
PNG
(6-Phenethyl-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi...)
Show SMILES O=C1NCCn2c(CCc3ccccc3)cc3cccc1c23
Show InChI InChI=1S/C19H18N2O/c22-19-17-8-4-7-15-13-16(21(18(15)17)12-11-20-19)10-9-14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,22)
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27n/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)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120713
PNG
(2-(4-tert-Butyl-phenyl)-1,3,4,5-tetrahydro-azepino...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C21H22N2O/c1-21(2,3)14-9-7-13(8-10-14)19-15-11-12-22-20(24)16-5-4-6-17(23-19)18(15)16/h4-10,23H,11-12H2,1-3H3,(H,22,24)
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29n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120733
PNG
(2-(2-Methylsulfanyl-phenyl)-1,3,4,5-tetrahydro-aze...)
Show SMILES CSc1ccccc1-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C18H16N2OS/c1-22-15-8-3-2-5-11(15)17-12-9-10-19-18(21)13-6-4-7-14(20-17)16(12)13/h2-8,20H,9-10H2,1H3,(H,19,21)
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32n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120701
PNG
(6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol...)
Show SMILES CC(C)NC(=O)c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C15H17N3O2/c1-8(2)17-15(20)13-9-6-7-16-14(19)10-4-3-5-11(18-13)12(9)10/h3-5,8,18H,6-7H2,1-2H3,(H,16,19)(H,17,20)
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32n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).


J Med Chem 45: 4961-74 (2002)


Article DOI: 10.1021/jm020259n
BindingDB Entry DOI: 10.7270/Q2T152ZP
More data for this
Ligand-Target Pair
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