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Compile Data Set for Download or QSAR

Found 271 hits with Last Name = 'cockcroft' and Initial = 'xl'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077057
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CNC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C30H40N6O4S2/c1-30(2)18-21-7-6-10-25(27(21)33-19-30)42(39,40)35-23(17-26-34-22-8-4-5-9-24(22)41-26)28(37)36-15-12-20(13-16-36)11-14-32-29(38)31-3/h4-10,20,23,33,35H,11-19H2,1-3H3,(H2,31,32,38)/t23-/m0/s1
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24n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077058
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C28H35FN4O3S2/c1-28(2)17-20-6-5-9-24(26(20)30-18-28)38(35,36)32-22(16-25-31-21-7-3-4-8-23(21)37-25)27(34)33-14-11-19(10-13-29)12-15-33/h3-9,19,22,30,32H,10-18H2,1-2H3/t22-/m0/s1
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26n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077049
PNG
(CHEMBL24186 | Methyl-carbamic acid 2-{1-[(S)-3-ben...)
Show SMILES CNC(=O)OCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C30H39N5O5S2/c1-30(2)18-21-7-6-10-25(27(21)32-19-30)42(38,39)34-23(17-26-33-22-8-4-5-9-24(22)41-26)28(36)35-14-11-20(12-15-35)13-16-40-29(37)31-3/h4-10,20,23,32,34H,11-19H2,1-3H3,(H,31,37)/t23-/m0/s1
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38n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077053
PNG
((2-{1-[(S)-3-Benzothiazol-2-yl-2-(3,3-dimethyl-1,2...)
Show SMILES CC(C)(C)OC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C33H45N5O5S2/c1-32(2,3)43-31(40)34-16-13-22-14-17-38(18-15-22)30(39)25(19-28-36-24-10-6-7-11-26(24)44-28)37-45(41,42)27-12-8-9-23-20-33(4,5)21-35-29(23)27/h6-12,22,25,35,37H,13-21H2,1-5H3,(H,34,40)/t25-/m0/s1
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52n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077044
PNG
((2-{1-[(S)-3-Benzothiazol-2-yl-2-(3,3-dimethyl-1,2...)
Show SMILES COC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C30H39N5O5S2/c1-30(2)18-21-7-6-10-25(27(21)32-19-30)42(38,39)34-23(17-26-33-22-8-4-5-9-24(22)41-26)28(36)35-15-12-20(13-16-35)11-14-31-29(37)40-3/h4-10,20,23,32,34H,11-19H2,1-3H3,(H,31,37)/t23-/m0/s1
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56n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077043
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CCNC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C31H42N6O4S2/c1-4-32-30(39)33-15-12-21-13-16-37(17-14-21)29(38)24(18-27-35-23-9-5-6-10-25(23)42-27)36-43(40,41)26-11-7-8-22-19-31(2,3)20-34-28(22)26/h5-11,21,24,34,36H,4,12-20H2,1-3H3,(H2,32,33,39)/t24-/m0/s1
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65n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077056
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C28H36N4O4S2/c1-28(2)17-20-6-5-9-24(26(20)29-18-28)38(35,36)31-22(16-25-30-21-7-3-4-8-23(21)37-25)27(34)32-13-10-19(11-14-32)12-15-33/h3-9,19,22,29,31,33H,10-18H2,1-2H3/t22-/m0/s1
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79n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077042
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCCl)CC1
Show InChI InChI=1S/C28H35ClN4O3S2/c1-28(2)17-20-6-5-9-24(26(20)30-18-28)38(35,36)32-22(16-25-31-21-7-3-4-8-23(21)37-25)27(34)33-14-11-19(10-13-29)12-15-33/h3-9,19,22,30,32H,10-18H2,1-2H3/t22-/m0/s1
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93n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077052
PNG
(1N-(2-{1-[3-benzo[d][1,3]thiazol-2-yl-2-(3,3-dimet...)
Show SMILES CNS(=O)(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C29H40N6O5S3/c1-29(2)18-21-7-6-10-25(27(21)31-19-29)42(37,38)34-23(17-26-33-22-8-4-5-9-24(22)41-26)28(36)35-15-12-20(13-16-35)11-14-32-43(39,40)30-3/h4-10,20,23,30-32,34H,11-19H2,1-3H3/t23-/m0/s1
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119n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077046
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CCCCNC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C33H46N6O4S2/c1-4-5-16-34-32(41)35-17-13-23-14-18-39(19-15-23)31(40)26(20-29-37-25-10-6-7-11-27(25)44-29)38-45(42,43)28-12-8-9-24-21-33(2,3)22-36-30(24)28/h6-12,23,26,36,38H,4-5,13-22H2,1-3H3,(H2,34,35,41)/t26-/m0/s1
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182n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077050
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C28H36N4O3S2/c1-4-19-12-14-32(15-13-19)27(33)22(16-25-30-21-9-5-6-10-23(21)36-25)31-37(34,35)24-11-7-8-20-17-28(2,3)18-29-26(20)24/h5-11,19,22,29,31H,4,12-18H2,1-3H3/t22-/m0/s1
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240n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077047
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C27H35N5O4S2/c1-27(2)17-19-6-5-9-23(25(19)28-18-27)38(35,36)30-21(16-24-29-20-7-3-4-8-22(20)37-24)26(34)32-12-10-31(11-13-32)14-15-33/h3-9,21,28,30,33H,10-18H2,1-2H3/t21-/m0/s1
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350n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077051
PNG
(CHEMBL28272 | N-(2-{1-[(S)-3-Benzothiazol-2-yl-2-(...)
Show SMILES CC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C30H39N5O4S2/c1-20(36)31-14-11-21-12-15-35(16-13-21)29(37)24(17-27-33-23-8-4-5-9-25(23)40-27)34-41(38,39)26-10-6-7-22-18-30(2,3)19-32-28(22)26/h4-10,21,24,32,34H,11-19H2,1-3H3,(H,31,36)/t24-/m0/s1
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654n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077054
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CN(C)C(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C31H42N6O4S2/c1-31(2)19-22-8-7-11-26(28(22)33-20-31)43(40,41)35-24(18-27-34-23-9-5-6-10-25(23)42-27)29(38)37-16-13-21(14-17-37)12-15-32-30(39)36(3)4/h5-11,21,24,33,35H,12-20H2,1-4H3,(H,32,39)/t24-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077048
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCN)CC1
Show InChI InChI=1S/C28H37N5O3S2/c1-28(2)17-20-6-5-9-24(26(20)30-18-28)38(35,36)32-22(16-25-31-21-7-3-4-8-23(21)37-25)27(34)33-14-11-19(10-13-29)12-15-33/h3-9,19,22,30,32H,10-18,29H2,1-2H3/t22-/m0/s1
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1.18E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077055
PNG
(3-{1-[(S)-3-Benzothiazol-2-yl-2-(3,3-dimethyl-1,2,...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCC(O)=O)CC1
Show InChI InChI=1S/C29H36N4O5S2/c1-29(2)17-20-6-5-9-24(27(20)30-18-29)40(37,38)32-22(16-25-31-21-7-3-4-8-23(21)39-25)28(36)33-14-12-19(13-15-33)10-11-26(34)35/h3-9,19,22,30,32H,10-18H2,1-2H3,(H,34,35)/t22-/m0/s1
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7.83E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50077045
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CN(C)CCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C30H41N5O3S2/c1-30(2)19-22-8-7-11-26(28(22)31-20-30)40(37,38)33-24(18-27-32-23-9-5-6-10-25(23)39-27)29(36)35-16-13-21(14-17-35)12-15-34(3)4/h5-11,21,24,31,33H,12-20H2,1-4H3/t24-/m0/s1
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3.83E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)


Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 2 (PARP2)


(Mus musculus (Mouse))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 1n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been used to identify inhibitors of PARP-2. PARP-2 protein (recombinant) was bound down by a PARP-2 sp...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27542
PNG
(4-(3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H...)
Show SMILES O=C(N1CCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27545
PNG
(4-[(4-fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]ca...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C25H22FN5O2/c26-21-9-8-17(16-22-18-5-1-2-6-19(18)24(32)29-28-22)15-20(21)25(33)31-13-11-30(12-14-31)23-7-3-4-10-27-23/h1-10,15H,11-14,16H2,(H,29,32)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27546
PNG
(4-[(3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}...)
Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C24H22N6O2/c31-22-20-8-2-1-7-19(20)21(27-28-22)16-17-5-3-6-18(15-17)23(32)29-11-13-30(14-12-29)24-25-9-4-10-26-24/h1-10,15H,11-14,16H2,(H,28,31)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27567
PNG
(4-({3-[(4-cyclopentanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCCC1
Show InChI InChI=1S/C26H27FN4O3/c27-22-10-9-17(16-23-19-7-3-4-8-20(19)24(32)29-28-23)15-21(22)26(34)31-13-11-30(12-14-31)25(33)18-5-1-2-6-18/h3-4,7-10,15,18H,1-2,5-6,11-14,16H2,(H,29,32)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27570
PNG
(4-[(4-fluoro-3-{[4-(oxolan-3-ylcarbonyl)piperazin-...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCOC1
Show InChI InChI=1S/C25H25FN4O4/c26-21-6-5-16(14-22-18-3-1-2-4-19(18)23(31)28-27-22)13-20(21)25(33)30-10-8-29(9-11-30)24(32)17-7-12-34-15-17/h1-6,13,17H,7-12,14-15H2,(H,28,31)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27547
PNG
(4-[(4-fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C24H21FN6O2/c25-20-7-6-16(15-21-17-4-1-2-5-18(17)22(32)29-28-21)14-19(20)23(33)30-10-12-31(13-11-30)24-26-8-3-9-27-24/h1-9,14H,10-13,15H2,(H,29,32)
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n/an/a 3n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27569
PNG
(4-[(4-fluoro-3-{[4-(oxolan-2-ylcarbonyl)piperazin-...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C25H25FN4O4/c26-20-8-7-16(15-21-17-4-1-2-5-18(17)23(31)28-27-21)14-19(20)24(32)29-9-11-30(12-10-29)25(33)22-6-3-13-34-22/h1-2,4-5,7-8,14,22H,3,6,9-13,15H2,(H,28,31)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165496
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Cc1cc(O)n(c1O)-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(2.63,-45.05,;1.1,-44.9,;.32,-43.57,;-1.18,-43.9,;-2.34,-42.88,;-1.33,-45.44,;.08,-46.05,;.41,-47.56,;-2.66,-46.22,;-3.99,-45.46,;-5.31,-46.24,;-6.65,-45.47,;-6.65,-43.93,;-5.32,-43.16,;-5.32,-41.61,;-6.67,-40.84,;-6.68,-39.3,;-8,-41.62,;-9.34,-40.86,;-10.66,-41.63,;-10.67,-43.18,;-9.33,-43.95,;-7.99,-43.17,;-5.31,-47.78,;-3.98,-48.54,;-2.65,-47.77,;-1.31,-48.53,)|
Show InChI InChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-8,10,25,27H,9H2,1H3,(H,23,26)
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n/an/a 3.80n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27563
PNG
(4-[(3-{[4-(cyclopropylmethyl)piperazin-1-yl]carbon...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C24H25FN4O2/c25-21-8-7-17(14-22-18-3-1-2-4-19(18)23(30)27-26-22)13-20(21)24(31)29-11-9-28(10-12-29)15-16-5-6-16/h1-4,7-8,13,16H,5-6,9-12,14-15H2,(H,27,30)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165488
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1N1C(=O)CCCC1=O
Show InChI InChI=1S/C20H16FN3O3/c21-15-9-8-12(11-17(15)24-18(25)6-3-7-19(24)26)10-16-13-4-1-2-5-14(13)20(27)23-22-16/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,23,27)
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KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165497
PNG
(3-[2-Fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylme...)
Show SMILES Oc1c2Cc2c(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(1.35,.12,;2.5,-.91,;4,-.58,;5.54,-.58,;4.77,-1.92,;3.74,-3.06,;3.97,-4.57,;2.34,-2.43,;1.01,-3.22,;-.32,-2.45,;-1.66,-3.22,;-2.99,-2.45,;-2.99,-.91,;-1.65,-.14,;-1.65,1.4,;-2.99,2.17,;-2.99,3.71,;-4.32,1.4,;-5.65,2.17,;-6.99,1.4,;-6.99,-.14,;-5.65,-.91,;-4.32,-.14,;-1.66,-4.77,;-.33,-5.54,;1.01,-4.77,;2.36,-5.54,)|
Show InChI InChI=1S/C20H14FN3O3/c21-15-6-5-10(8-17(15)24-19(26)13-9-14(13)20(24)27)7-16-11-3-1-2-4-12(11)18(25)23-22-16/h1-6,8,26-27H,7,9H2,(H,23,25)
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KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177440
PNG
(4-(3-(1-cyclohexyl-1,4-diazepane-4-carbonyl)-4-flu...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCN(CC1)C1CCCCC1
Show InChI InChI=1S/C27H31FN4O2/c28-24-12-11-19(18-25-21-9-4-5-10-22(21)26(33)30-29-25)17-23(24)27(34)32-14-6-13-31(15-16-32)20-7-2-1-3-8-20/h4-5,9-12,17,20H,1-3,6-8,13-16,18H2,(H,30,33)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177446
PNG
(4-(3-(1-(cyclopropylmethyl)-1,4-diazepane-4-carbon...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCN(CC2CC2)CC1
Show InChI InChI=1S/C25H27FN4O2/c26-22-9-8-18(15-23-19-4-1-2-5-20(19)24(31)28-27-23)14-21(22)25(32)30-11-3-10-29(12-13-30)16-17-6-7-17/h1-2,4-5,8-9,14,17H,3,6-7,10-13,15-16H2,(H,28,31)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177458
PNG
(4-(4-fluoro-3-(1-propyl-1,4-diazepane-4-carbonyl)b...)
Show SMILES CCCN1CCCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H27FN4O2/c1-2-10-28-11-5-12-29(14-13-28)24(31)20-15-17(8-9-21(20)25)16-22-18-6-3-4-7-19(18)23(30)27-26-22/h3-4,6-9,15H,2,5,10-14,16H2,1H3,(H,27,30)
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KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27543
PNG
(4-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]meth...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCNCC1
Show InChI InChI=1S/C20H19FN4O2/c21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18/h1-6,11,22H,7-10,12H2,(H,24,26)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27553
PNG
(4-({4-fluoro-3-[(4-phenylpiperazin-1-yl)carbonyl]p...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C26H23FN4O2/c27-23-11-10-18(17-24-20-8-4-5-9-21(20)25(32)29-28-24)16-22(23)26(33)31-14-12-30(13-15-31)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,29,32)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27562
PNG
(4-({3-[(4-butylpiperazin-1-yl)carbonyl]-4-fluoroph...)
Show SMILES CCCCN1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H27FN4O2/c1-2-3-10-28-11-13-29(14-12-28)24(31)20-15-17(8-9-21(20)25)16-22-18-6-4-5-7-19(18)23(30)27-26-22/h4-9,15H,2-3,10-14,16H2,1H3,(H,27,30)
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n/an/a 5n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27565
PNG
(4-({4-fluoro-3-[(4-propanoylpiperazin-1-yl)carbony...)
Show SMILES CCC(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H23FN4O3/c1-2-21(29)27-9-11-28(12-10-27)23(31)18-13-15(7-8-19(18)24)14-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-8,13H,2,9-12,14H2,1H3,(H,26,30)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165486
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Oc1ccc(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(35.28,-33.78,;34.95,-32.28,;35.97,-31.13,;35.19,-29.8,;33.69,-30.13,;32.54,-29.11,;33.55,-31.67,;32.22,-32.45,;30.88,-31.69,;29.56,-32.47,;28.22,-31.7,;28.22,-30.16,;29.56,-29.39,;29.55,-27.84,;28.2,-27.07,;28.19,-25.53,;26.87,-27.85,;25.53,-27.09,;24.21,-27.86,;24.21,-29.4,;25.54,-30.17,;26.88,-29.4,;29.56,-34,;30.89,-34.77,;32.23,-33.99,;33.56,-34.76,)|
Show InChI InChI=1S/C19H14FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h1-8,10,24-25H,9H2,(H,22,26)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177441
PNG
(4-(3-(1-cyclohexyl-1,4-diazepane-4-carbonyl)benzyl...)
Show SMILES O=C(N1CCCN(CC1)C1CCCCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C27H32N4O2/c32-26-24-13-5-4-12-23(24)25(28-29-26)19-20-8-6-9-21(18-20)27(33)31-15-7-14-30(16-17-31)22-10-2-1-3-11-22/h4-6,8-9,12-13,18,22H,1-3,7,10-11,14-17,19H2,(H,29,32)
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n/an/a 6n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177453
PNG
(4-{3-[4-(biphenyl-4-sulfonyl)-[1,4]diazepane-1-car...)
Show SMILES O=C(N1CCCN(CC1)S(=O)(=O)c1ccc(cc1)-c1ccccc1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C33H30N4O4S/c38-32-30-13-5-4-12-29(30)31(34-35-32)23-24-8-6-11-27(22-24)33(39)36-18-7-19-37(21-20-36)42(40,41)28-16-14-26(15-17-28)25-9-2-1-3-10-25/h1-6,8-17,22H,7,18-21,23H2,(H,35,38)
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n/an/a 6n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27551
PNG
(4-[(4-fluoro-3-{[4-(morpholin-4-ylcarbonyl)piperaz...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C25H26FN5O4/c26-21-6-5-17(16-22-18-3-1-2-4-19(18)23(32)28-27-22)15-20(21)24(33)29-7-9-30(10-8-29)25(34)31-11-13-35-14-12-31/h1-6,15H,7-14,16H2,(H,28,32)
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n/an/a 6n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27555
PNG
(4-({3-[(4-benzoylpiperazin-1-yl)carbonyl]-4-fluoro...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C27H23FN4O3/c28-23-11-10-18(17-24-20-8-4-5-9-21(20)25(33)30-29-24)16-22(23)27(35)32-14-12-31(13-15-32)26(34)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,30,33)
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n/an/a 6n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27560
PNG
(4-({3-[(4-ethylpiperazin-1-yl)carbonyl]-4-fluoroph...)
Show SMILES CCN1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C22H23FN4O2/c1-2-26-9-11-27(12-10-26)22(29)18-13-15(7-8-19(18)23)14-20-16-5-3-4-6-17(16)21(28)25-24-20/h3-8,13H,2,9-12,14H2,1H3,(H,25,28)
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n/an/a 6n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27561
PNG
(4-({4-fluoro-3-[(4-propylpiperazin-1-yl)carbonyl]p...)
Show SMILES CCCN1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H25FN4O2/c1-2-9-27-10-12-28(13-11-27)23(30)19-14-16(7-8-20(19)24)15-21-17-5-3-4-6-18(17)22(29)26-25-21/h3-8,14H,2,9-13,15H2,1H3,(H,26,29)
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n/an/a 6n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27564
PNG
(4-({3-[(4-acetylpiperazin-1-yl)carbonyl]-4-fluorop...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C22H21FN4O3/c1-14(28)26-8-10-27(11-9-26)22(30)18-12-15(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(29)25-24-20/h2-7,12H,8-11,13H2,1H3,(H,25,29)
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n/an/a 6n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165498
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Oc1cc(c(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)-c1ccccc1 |(14.66,-43.53,;15.81,-44.55,;17.31,-44.22,;18.09,-45.55,;17.07,-46.7,;17.4,-48.2,;15.67,-46.09,;14.34,-46.87,;13,-46.11,;11.68,-46.89,;10.34,-46.12,;10.34,-44.58,;11.68,-43.8,;11.67,-42.26,;10.32,-41.48,;10.31,-39.94,;8.99,-42.27,;7.65,-41.51,;6.33,-42.28,;6.33,-43.82,;7.66,-44.59,;9,-43.82,;11.68,-48.42,;13.01,-49.19,;14.35,-48.41,;15.68,-49.18,;19.63,-45.56,;20.38,-46.9,;21.92,-46.92,;22.71,-45.59,;21.94,-44.24,;20.41,-44.23,)|
Show InChI InChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13-14,30,32H,12H2,(H,28,31)
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n/an/a 6.80n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/a 7n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177462
PNG
(4-(3-(1-ethyl-1,4-diazepane-4-carbonyl)-4-fluorobe...)
Show SMILES CCN1CCCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H25FN4O2/c1-2-27-10-5-11-28(13-12-27)23(30)19-14-16(8-9-20(19)24)15-21-17-6-3-4-7-18(17)22(29)26-25-21/h3-4,6-9,14H,2,5,10-13,15H2,1H3,(H,26,29)
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n/an/a 7n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/a 7n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27535
PNG
(4-[(4-fluoro-3-{[4-(2-hydroxyethyl)-1,4-diazepan-1...)
Show SMILES OCCN1CCCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H25FN4O3/c24-20-7-6-16(15-21-17-4-1-2-5-18(17)22(30)26-25-21)14-19(20)23(31)28-9-3-8-27(10-11-28)12-13-29/h1-2,4-7,14,29H,3,8-13,15H2,(H,26,30)
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n/an/a 7n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
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