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11 molecules are shown

Wt: 345.4
BDBM27705
Wt: 379.8
BDBM27706
Wt: 397.8
BDBM27708
Wt: 377.4
BDBM27709
Wt: 385.5
BDBM50220857
Wt: 385.5
BDBM50220860
Wt: 363.4
BDBM50220864
Wt: 379.8
BDBM50220868
Wt: 401.4
BDBM50220875
Wt: 393.9
BDBM50220877
Wt: 387.4
BDBM50220882

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 27705,27706,27708,27709,50220857,50220860,50220864,50220868,50220875,50220877,50220882   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM27705
PNG
(2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)prop...)
Show SMILES O=c1[nH]c(CCCN2CCC(=CC2)c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H23N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-5,7-10,12H,6,11,13-16H2,(H,23,24,26)
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n/an/a 21n/an/an/an/a8.023



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220864
PNG
(2-(3-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H22FN3O/c23-18-9-7-16(8-10-18)17-11-14-26(15-12-17)13-3-6-21-24-20-5-2-1-4-19(20)22(27)25-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,25,27)
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n/an/a 304n/an/an/an/an/an/a



Sungkyunkwan [corrected] University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) after 15 mins by fluorometric analysis


Bioorg Med Chem Lett 23: 2642-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.094
BindingDB Entry DOI: 10.7270/Q2WH2RCN
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27708
PNG
(8-chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahyd...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
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n/an/a 13n/an/an/an/a8.023



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27709
PNG
(2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(F)cc1)[nH]c2=O
Show InChI InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
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n/an/a 16n/an/an/an/a8.023



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM27705
PNG
(2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)prop...)
Show SMILES O=c1[nH]c(CCCN2CCC(=CC2)c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H23N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-5,7-10,12H,6,11,13-16H2,(H,23,24,26)
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n/an/a 608n/an/an/an/an/a25



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM27706
PNG
(8-chloro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-...)
Show SMILES Clc1cccc2c1nc(CCCN1CCC(=CC1)c1ccccc1)[nH]c2=O
Show InChI InChI=1S/C22H22ClN3O/c23-19-9-4-8-18-21(19)24-20(25-22(18)27)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,24,25,27)
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n/an/a 610n/an/an/an/an/a25



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM27708
PNG
(8-chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahyd...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
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n/an/a 500n/an/an/an/an/a25



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair
Poly (ADP-ribose) Polymerase-2 (PARP-2)


(Mus musculus (mouse))
BDBM27709
PNG
(2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(F)cc1)[nH]c2=O
Show InChI InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
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n/an/a 167n/an/an/an/an/a25



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27708
PNG
(8-chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahyd...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
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n/an/a 13n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1


J Med Chem 47: 4151-4 (2004)


Article DOI: 10.1021/jm0499256
BindingDB Entry DOI: 10.7270/Q21G0KQ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27705
PNG
(2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)prop...)
Show SMILES O=c1[nH]c(CCCN2CCC(=CC2)c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H23N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-5,7-10,12H,6,11,13-16H2,(H,23,24,26)
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n/an/a 16n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1


J Med Chem 47: 4151-4 (2004)


Article DOI: 10.1021/jm0499256
BindingDB Entry DOI: 10.7270/Q21G0KQ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220868
PNG
(2-(3-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Clc1ccc(cc1)C1=CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H22ClN3O/c23-18-9-7-16(8-10-18)17-11-14-26(15-12-17)13-3-6-21-24-20-5-2-1-4-19(20)22(27)25-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,25,27)
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n/an/a 23n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1


J Med Chem 47: 4151-4 (2004)


Article DOI: 10.1021/jm0499256
BindingDB Entry DOI: 10.7270/Q21G0KQ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27706
PNG
(8-chloro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-...)
Show SMILES Clc1cccc2c1nc(CCCN1CCC(=CC1)c1ccccc1)[nH]c2=O
Show InChI InChI=1S/C22H22ClN3O/c23-19-9-4-8-18-21(19)24-20(25-22(18)27)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,24,25,27)
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n/an/a 26n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1


J Med Chem 47: 4151-4 (2004)


Article DOI: 10.1021/jm0499256
BindingDB Entry DOI: 10.7270/Q21G0KQ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220864
PNG
(2-(3-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H22FN3O/c23-18-9-7-16(8-10-18)17-11-14-26(15-12-17)13-3-6-21-24-20-5-2-1-4-19(20)22(27)25-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,25,27)
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n/an/a 8.90n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1


J Med Chem 47: 4151-4 (2004)


Article DOI: 10.1021/jm0499256
BindingDB Entry DOI: 10.7270/Q21G0KQ6
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220857
PNG
(2-((1r,4r)-4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl...)
Show SMILES O=c1[nH]c(nc2ccccc12)[C@H]1CC[C@@H](CC1)N1CCC(=CC1)c1ccccc1
Show InChI InChI=1S/C25H27N3O/c29-25-22-8-4-5-9-23(22)26-24(27-25)20-10-12-21(13-11-20)28-16-14-19(15-17-28)18-6-2-1-3-7-18/h1-9,14,20-21H,10-13,15-17H2,(H,26,27,29)/t20-,21-
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n/an/a 8.40E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27706
PNG
(8-chloro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-...)
Show SMILES Clc1cccc2c1nc(CCCN1CCC(=CC1)c1ccccc1)[nH]c2=O
Show InChI InChI=1S/C22H22ClN3O/c23-19-9-4-8-18-21(19)24-20(25-22(18)27)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,24,25,27)
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n/an/a 26n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220860
PNG
(2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)cyclohe...)
Show SMILES O=c1[nH]c(nc2ccccc12)C1CCCC(C1)N1CCC(=CC1)c1ccccc1
Show InChI InChI=1S/C25H27N3O/c29-25-22-11-4-5-12-23(22)26-24(27-25)20-9-6-10-21(17-20)28-15-13-19(14-16-28)18-7-2-1-3-8-18/h1-5,7-8,11-13,20-21H,6,9-10,14-17H2,(H,26,27,29)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220864
PNG
(2-(3-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H22FN3O/c23-18-9-7-16(8-10-18)17-11-14-26(15-12-17)13-3-6-21-24-20-5-2-1-4-19(20)22(27)25-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,25,27)
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n/an/a 16n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220868
PNG
(2-(3-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Clc1ccc(cc1)C1=CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H22ClN3O/c23-18-9-7-16(8-10-18)17-11-14-26(15-12-17)13-3-6-21-24-20-5-2-1-4-19(20)22(27)25-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,25,27)
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n/an/a 8.90n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220875
PNG
(2-(3-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Cc1cccc2c1nc([nH]c2=O)C1=CC(CC1)N1CCC(=CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H24FN3O/c1-16-3-2-4-22-23(16)27-24(28-25(22)30)19-7-10-21(15-19)29-13-11-18(12-14-29)17-5-8-20(26)9-6-17/h2-6,8-9,11,15,21H,7,10,12-14H2,1H3,(H,27,28,30)
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n/an/a 25n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220877
PNG
(2-(3-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(Cl)cc1)[nH]c2=O
Show InChI InChI=1S/C23H24ClN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
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n/an/a 16n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27708
PNG
(8-chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahyd...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
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n/an/a 13n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27705
PNG
(2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)prop...)
Show SMILES O=c1[nH]c(CCCN2CCC(=CC2)c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H23N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-5,7-10,12H,6,11,13-16H2,(H,23,24,26)
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n/an/a 16n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27709
PNG
(2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(F)cc1)[nH]c2=O
Show InChI InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
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n/an/a 8n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220882
PNG
(2-(3-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Fc1ccc(cc1)C1=CCN(CC1)C1CCC(=C1)c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C24H22FN3O/c25-19-8-5-16(6-9-19)17-11-13-28(14-12-17)20-10-7-18(15-20)23-26-22-4-2-1-3-21(22)24(29)27-23/h1-6,8-9,11,15,20H,7,10,12-14H2,(H,26,27,29)
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n/an/a 18n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27709
PNG
(2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(F)cc1)[nH]c2=O
Show InChI InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
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n/an/a 16n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27708
PNG
(8-chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahyd...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
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n/an/a 13n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50220868
PNG
(2-(3-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Clc1ccc(cc1)C1=CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H22ClN3O/c23-18-9-7-16(8-10-18)17-11-14-26(15-12-17)13-3-6-21-24-20-5-2-1-4-19(20)22(27)25-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,25,27)
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n/an/a 23n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27705
PNG
(2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)prop...)
Show SMILES O=c1[nH]c(CCCN2CCC(=CC2)c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H23N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-5,7-10,12H,6,11,13-16H2,(H,23,24,26)
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n/an/a 21n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27708
PNG
(8-chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahyd...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
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n/an/a 13n/an/an/an/an/an/a



Johns Hopkins University Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of PARP1


J Med Chem 53: 4561-84 (2010)


Article DOI: 10.1021/jm100012m
BindingDB Entry DOI: 10.7270/Q2NV9JF0
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM27708
PNG
(8-chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahyd...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
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n/an/a 500n/an/an/an/an/an/a



Johns Hopkins University Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of PARP2


J Med Chem 53: 4561-84 (2010)


Article DOI: 10.1021/jm100012m
BindingDB Entry DOI: 10.7270/Q2NV9JF0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27706
PNG
(8-chloro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-...)
Show SMILES Clc1cccc2c1nc(CCCN1CCC(=CC1)c1ccccc1)[nH]c2=O
Show InChI InChI=1S/C22H22ClN3O/c23-19-9-4-8-18-21(19)24-20(25-22(18)27)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,24,25,27)
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n/an/a 23n/an/an/an/a8.023



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair