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PubMed code 12852955

Compile data set for download or QSAR
Found 25 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))
BDBM50131015
PNG
(8-Fluoro-1,3,4,5-tetrahydro-2H-benzo[c][1,6]naphth...)
Show SMILES Fc1ccc2c3CNCCc3[nH]c(=O)c2c1
Show InChI InChI=1S/C12H11FN2O/c13-7-1-2-8-9(5-7)12(16)15-11-3-4-14-6-10(8)11/h1-2,5,14H,3-4,6H2,(H,15,16)
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n/an/a 20n/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131011
PNG
(8-Fluoro-2-(3-piperidin-1-yl-propionyl)-1,3,4,5-te...)
Show SMILES Fc1ccc2c3CN(CCc3[nH]c(=O)c2c1)C(=O)CCN1CCCCC1
Show InChI InChI=1S/C20H24FN3O2/c21-14-4-5-15-16(12-14)20(26)22-18-6-11-24(13-17(15)18)19(25)7-10-23-8-2-1-3-9-23/h4-5,12H,1-3,6-11,13H2,(H,22,26)
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n/an/a 25n/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131003
PNG
(1,3,4,5-Tetrahydro-2H-benzo[c][1,7]naphthyridin-6-...)
Show SMILES O=c1[nH]c2CNCCc2c2ccccc12
Show InChI InChI=1S/C12H12N2O/c15-12-10-4-2-1-3-8(10)9-5-6-13-7-11(9)14-12/h1-4,13H,5-7H2,(H,14,15)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131006
PNG
(3-(Pyrrolidine-2-carbonyl)-1,3,4,5-tetrahydro-2H-b...)
Show SMILES O=C([C@@H]1CCCN1)N1CCc2c(C1)[nH]c(=O)c1ccccc21
Show InChI InChI=1S/C17H19N3O2/c21-16-13-5-2-1-4-11(13)12-7-9-20(10-15(12)19-16)17(22)14-6-3-8-18-14/h1-2,4-5,14,18H,3,6-10H2,(H,19,21)/t14-/m0/s1
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131016
PNG
(8-Fluoro-2-[3-(4-pyrrolidin-1-yl-piperidin-1-yl)-p...)
Show SMILES Fc1ccc2c3CN(CCc3[nH]c(=O)c2c1)C(=O)CCN1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C24H31FN4O2/c25-17-3-4-19-20(15-17)24(31)26-22-7-14-29(16-21(19)22)23(30)8-13-27-11-5-18(6-12-27)28-9-1-2-10-28/h3-4,15,18H,1-2,5-14,16H2,(H,26,31)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131012
PNG
(1,3,4,5-Tetrahydro-2H-benzo[c][1,6]naphthyridin-6-...)
Show SMILES O=c1[nH]c2CCNCc2c2ccccc12
Show InChI InChI=1S/C12H12N2O/c15-12-9-4-2-1-3-8(9)10-7-13-6-5-11(10)14-12/h1-4,13H,5-7H2,(H,14,15)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131017
PNG
(2-(3-Piperidin-1-yl-propionyl)-1,3,4,5-tetrahydro-...)
Show SMILES O=C(CCN1CCCCC1)N1CCc2[nH]c(=O)c3ccccc3c2C1
Show InChI InChI=1S/C20H25N3O2/c24-19(9-12-22-10-4-1-5-11-22)23-13-8-18-17(14-23)15-6-2-3-7-16(15)20(25)21-18/h2-3,6-7H,1,4-5,8-14H2,(H,21,25)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131005
PNG
(2-(2-Piperidin-1-yl-acetyl)-1,3,4,5-tetrahydro-2H-...)
Show SMILES O=C(CN1CCCCC1)N1CCc2[nH]c(=O)c3ccccc3c2C1
Show InChI InChI=1S/C19H23N3O2/c23-18(13-21-9-4-1-5-10-21)22-11-8-17-16(12-22)14-6-2-3-7-15(14)19(24)20-17/h2-3,6-7H,1,4-5,8-13H2,(H,20,24)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131004
PNG
((2S)-2-ammonio-5-oxo-5-(6-oxo-3,4,5,6-tetrahydrobe...)
Show SMILES [NH3+][C@@H](CCC(=O)N1CCc2[nH]c(=O)c3ccccc3c2C1)C([O-])=O
Show InChI InChI=1S/C17H19N3O4/c18-13(17(23)24)5-6-15(21)20-8-7-14-12(9-20)10-3-1-2-4-11(10)16(22)19-14/h1-4,13H,5-9,18H2,(H,19,22)(H,23,24)/t13-/m0/s1
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131018
PNG
(2-[3-(4-Pyrrolidin-1-yl-piperidin-1-yl)-propionyl]...)
Show SMILES O=C(CCN1CCC(CC1)N1CCCC1)N1CCc2[nH]c(=O)c3ccccc3c2C1
Show InChI InChI=1S/C24H32N4O2/c29-23(10-15-26-13-7-18(8-14-26)27-11-3-4-12-27)28-16-9-22-21(17-28)19-5-1-2-6-20(19)24(30)25-22/h1-2,5-6,18H,3-4,7-17H2,(H,25,30)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131007
PNG
(3-[2-(4-Cyclopentyl-piperazin-1-yl)-acetyl]-1,3,4,...)
Show SMILES O=C(CN1CCN(CC1)C1CCCC1)N1CCc2c(C1)[nH]c(=O)c1ccccc21
Show InChI InChI=1S/C23H30N4O2/c28-22(16-25-11-13-26(14-12-25)17-5-1-2-6-17)27-10-9-19-18-7-3-4-8-20(18)23(29)24-21(19)15-27/h3-4,7-8,17H,1-2,5-6,9-16H2,(H,24,29)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50130579
PNG
(5H-Benzo[c][1,6]naphthyridin-6-one | CHEMBL82342)
Show SMILES O=c1[nH]c2ccncc2c2ccccc12
Show InChI InChI=1S/C12H8N2O/c15-12-9-4-2-1-3-8(9)10-7-13-6-5-11(10)14-12/h1-7H,(H,14,15)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131001
PNG
(3-(2-Piperidin-1-yl-acetyl)-1,3,4,5-tetrahydro-2H-...)
Show SMILES O=C(CN1CCCCC1)N1CCc2c(C1)[nH]c(=O)c1ccccc21
Show InChI InChI=1S/C19H23N3O2/c23-18(13-21-9-4-1-5-10-21)22-11-8-15-14-6-2-3-7-16(14)19(24)20-17(15)12-22/h2-3,6-7H,1,4-5,8-13H2,(H,20,24)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131021
PNG
(1,3,4,5-Tetrahydro-2H-phenanthridin-6-one | CHEMBL...)
Show SMILES O=c1[nH]c2CCCCc2c2ccccc12
Show InChI InChI=1S/C13H13NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,5,7H,3-4,6,8H2,(H,14,15)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50130590
PNG
(5H-Benzo[c][1,7]naphthyridin-6-one | CHEMBL311091)
Show SMILES O=c1[nH]c2cnccc2c2ccccc12
Show InChI InChI=1S/C12H8N2O/c15-12-10-4-2-1-3-8(10)9-5-6-13-7-11(9)14-12/h1-7H,(H,14,15)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131019
PNG
(2-[2-(4-Pyrrolidin-1-yl-piperidin-1-yl)-acetyl]-1,...)
Show SMILES O=C(CN1CCC(CC1)N1CCCC1)N1CCc2[nH]c(=O)c3ccccc3c2C1
Show InChI InChI=1S/C23H30N4O2/c28-22(16-25-12-7-17(8-13-25)26-10-3-4-11-26)27-14-9-21-20(15-27)18-5-1-2-6-19(18)23(29)24-21/h1-2,5-6,17H,3-4,7-16H2,(H,24,29)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131022
PNG
(2-(2-Piperidin-1-yl-ethanesulfonyl)-1,3,4,5-tetrah...)
Show SMILES O=c1[nH]c2CCN(Cc2c2ccccc12)S(=O)(=O)CCN1CCCCC1
Show InChI InChI=1S/C19H25N3O3S/c23-19-16-7-3-2-6-15(16)17-14-22(11-8-18(17)20-19)26(24,25)13-12-21-9-4-1-5-10-21/h2-3,6-7H,1,4-5,8-14H2,(H,20,23)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131020
PNG
(3-(3-Piperidin-1-yl-propionyl)-1,3,4,5-tetrahydro-...)
Show SMILES O=C(CCN1CCCCC1)N1CCc2c(C1)[nH]c(=O)c1ccccc21
Show InChI InChI=1S/C20H25N3O2/c24-19(9-12-22-10-4-1-5-11-22)23-13-8-16-15-6-2-3-7-17(15)20(25)21-18(16)14-23/h2-3,6-7H,1,4-5,8-14H2,(H,21,25)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131009
PNG
(3-[3-(4-Pyrrolidin-1-yl-piperidin-1-yl)-propionyl]...)
Show SMILES O=C(CCN1CCC(CC1)N1CCCC1)N1CCc2c(C1)[nH]c(=O)c1ccccc21
Show InChI InChI=1S/C24H32N4O2/c29-23(10-15-26-13-7-18(8-14-26)27-11-3-4-12-27)28-16-9-20-19-5-1-2-6-21(19)24(30)25-22(20)17-28/h1-2,5-6,18H,3-4,7-17H2,(H,25,30)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131010
PNG
(3-[2-(4-Pyrrolidin-1-yl-piperidin-1-yl)-ethanesulf...)
Show SMILES O=c1[nH]c2CN(CCc2c2ccccc12)S(=O)(=O)CCN1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C23H32N4O3S/c28-23-21-6-2-1-5-19(21)20-9-14-27(17-22(20)24-23)31(29,30)16-15-25-12-7-18(8-13-25)26-10-3-4-11-26/h1-2,5-6,18H,3-4,7-17H2,(H,24,28)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27500
PNG
(5,6-dihydrophenanthridin-6-one | 5H-Phenanthridin-...)
Show SMILES O=c1[nH]c2ccccc2c2ccccc12
Show InChI InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)
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Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131008
PNG
(2-[2-(4-Pyrrolidin-1-yl-piperidin-1-yl)-ethanesulf...)
Show SMILES O=c1[nH]c2CCN(Cc2c2ccccc12)S(=O)(=O)CCN1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C23H32N4O3S/c28-23-20-6-2-1-5-19(20)21-17-27(14-9-22(21)24-23)31(29,30)16-15-25-12-7-18(8-13-25)26-10-3-4-11-26/h1-2,5-6,18H,3-4,7-17H2,(H,24,28)
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n/an/a 357n/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131002
PNG
(3-(2-Piperidin-1-yl-ethanesulfonyl)-1,3,4,5-tetrah...)
Show SMILES O=c1[nH]c2CN(CCc2c2ccccc12)S(=O)(=O)CCN1CCCCC1
Show InChI InChI=1S/C19H25N3O3S/c23-19-17-7-3-2-6-15(17)16-8-11-22(14-18(16)20-19)26(24,25)13-12-21-9-4-1-5-10-21/h2-3,6-7H,1,4-5,8-14H2,(H,20,23)
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n/an/a 376n/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131014
PNG
(2-(4-Piperidin-1-yl-butyryl)-1,3,4,5-tetrahydro-2H...)
Show SMILES O=C(CCCN1CCCCC1)N1CCc2[nH]c(=O)c3ccccc3c2C1
Show InChI InChI=1S/C21H27N3O2/c25-20(9-6-13-23-11-4-1-5-12-23)24-14-10-19-18(15-24)16-7-2-3-8-17(16)21(26)22-19/h2-3,7-8H,1,4-6,9-15H2,(H,22,26)
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n/an/a 457n/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50131013
PNG
(1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one | ...)
Show SMILES O=C1NC2CCCCC2c2ccccc12
Show InChI InChI=1S/C13H15NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,5,7,10,12H,3-4,6,8H2,(H,14,15)
PDB
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antibodypedia
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n/an/a 7.50E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Poly (ADP-ribose) polymerase 1


Bioorg Med Chem Lett 13: 2513-8 (2003)


BindingDB Entry DOI: 10.7270/Q23N22S0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%