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PubMed code 17855089

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
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222063
PNG
((R,E)-2-(5-chlorothiophen-2-yl)-N-((1-(1-(pyridin-...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C22H27ClN4O3S2/c23-21-2-1-20(31-21)8-14-32(29,30)25-15-17-5-11-27(16-17)22(28)18-6-12-26(13-7-18)19-3-9-24-10-4-19/h1-4,8-10,14,17-18,25H,5-7,11-13,15-16H2/b14-8+/t17-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222062
PNG
((E)-2-(5-(5-chlorothiophen-2-yl)thiophen-2-yl)-N-(...)
Show SMILES Clc1ccc(s1)-c1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C26H29ClN4O3S3/c27-25-4-3-24(36-25)23-2-1-22(35-23)10-16-37(33,34)29-17-19-7-13-31(18-19)26(32)20-8-14-30(15-9-20)21-5-11-28-12-6-21/h1-6,10-12,16,19-20,29H,7-9,13-15,17-18H2/b16-10+/t19-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222078
PNG
((R,E)-2-(5-bromothiophen-2-yl)-N-((1-(1-(pyridin-4...)
Show SMILES Brc1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C22H27BrN4O3S2/c23-21-2-1-20(31-21)8-14-32(29,30)25-15-17-5-11-27(16-17)22(28)18-6-12-26(13-7-18)19-3-9-24-10-4-19/h1-4,8-10,14,17-18,25H,5-7,11-13,15-16H2/b14-8+/t17-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222065
PNG
(5-(5-chlorothiophen-2-yl)-N-(((S)-1-((S)-2-(pyrrol...)
Show SMILES Clc1ccc(s1)-c1ccc(s1)S(=O)(=O)NC[C@H]1CCN(C1)C(=O)N1CCC[C@H]1CN1CCCC1
Show InChI InChI=1S/C23H31ClN4O3S3/c24-21-7-5-19(32-21)20-6-8-22(33-20)34(30,31)25-14-17-9-13-27(15-17)23(29)28-12-3-4-18(28)16-26-10-1-2-11-26/h5-8,17-18,25H,1-4,9-16H2/t17-,18+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222077
PNG
(5-(5-chlorothiophen-2-yl)-N-(((R)-1-(1-(2-methylpy...)
Show SMILES Cc1nccc(n1)N1CCC(CC1)C(=O)N1CC[C@@H](CNS(=O)(=O)c2ccc(s2)-c2ccc(Cl)s2)C1
Show InChI InChI=1S/C24H28ClN5O3S3/c1-16-26-10-6-22(28-16)29-12-8-18(9-13-29)24(31)30-11-7-17(15-30)14-27-36(32,33)23-5-3-20(35-23)19-2-4-21(25)34-19/h2-6,10,17-18,27H,7-9,11-15H2,1H3/t17-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222072
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-(((S)-1-(2-oxo-2-(...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)NC[C@H]2CCN(C2)C(=O)C(=O)N2CCC[C@H]2CN2CCCC2)s1
Show InChI InChI=1S/C22H31ClN4O4S2/c23-20-6-5-19(32-20)8-13-33(30,31)24-14-17-7-12-26(15-17)21(28)22(29)27-11-3-4-18(27)16-25-9-1-2-10-25/h5-6,8,13,17-18,24H,1-4,7,9-12,14-16H2/b13-8+/t17-,18+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222064
PNG
((E)-2-(5-bromothiophen-2-yl)-N-((1-(1-(pyridin-4-y...)
Show SMILES Brc1ccc(\C=C\S(=O)(=O)NCC2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C22H27BrN4O3S2/c23-21-2-1-20(31-21)8-14-32(29,30)25-15-17-5-11-27(16-17)22(28)18-6-12-26(13-7-18)19-3-9-24-10-4-19/h1-4,8-10,14,17-18,25H,5-7,11-13,15-16H2/b14-8+
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n/an/a 86n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222079
PNG
(5-(5-chlorothiophen-2-yl)-N-(((S)-1-(pyrrolidine-1...)
Show SMILES Clc1ccc(s1)-c1ccc(s1)S(=O)(=O)NC[C@H]1CCN(C1)C(=O)N1CCCC1
Show InChI InChI=1S/C18H22ClN3O3S3/c19-16-5-3-14(26-16)15-4-6-17(27-15)28(24,25)20-11-13-7-10-22(12-13)18(23)21-8-1-2-9-21/h3-6,13,20H,1-2,7-12H2/t13-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222069
PNG
((S,E)-2-(5-chlorothiophen-2-yl)-N-((1-(1-(pyridin-...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)NC[C@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C22H27ClN4O3S2/c23-21-2-1-20(31-21)8-14-32(29,30)25-15-17-5-11-27(16-17)22(28)18-6-12-26(13-7-18)19-3-9-24-10-4-19/h1-4,8-10,14,17-18,25H,5-7,11-13,15-16H2/b14-8+/t17-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222071
PNG
((R,E)-2-(5-chlorothiophen-2-yl)-N-((1-(1-(2-methyl...)
Show SMILES Cc1nccc(n1)N1CCC(CC1)C(=O)N1CC[C@@H](CNS(=O)(=O)\C=C\c2ccc(Cl)s2)C1
Show InChI InChI=1S/C22H28ClN5O3S2/c1-16-24-9-4-21(26-16)27-11-6-18(7-12-27)22(29)28-10-5-17(15-28)14-25-33(30,31)13-8-19-2-3-20(23)32-19/h2-4,8-9,13,17-18,25H,5-7,10-12,14-15H2,1H3/b13-8+/t17-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222070
PNG
(6-chloro-N-((1-(1-(pyridin-4-yl)piperidine-4-carbo...)
Show SMILES Clc1ccc2cc(ccc2c1)S(=O)(=O)NCC1CCN(C1)C(=O)C1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C26H29ClN4O3S/c27-23-3-1-22-16-25(4-2-21(22)15-23)35(33,34)29-17-19-7-12-31(18-19)26(32)20-8-13-30(14-9-20)24-5-10-28-11-6-24/h1-6,10-11,15-16,19-20,29H,7-9,12-14,17-18H2
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n/an/a 247n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222068
PNG
(6-chloro-N-((1-(1-(pyridin-4-yl)piperidine-4-carbo...)
Show SMILES Clc1ccc2cc(sc2c1)S(=O)(=O)NCC1CCN(C1)C(=O)C1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C24H27ClN4O3S2/c25-20-2-1-19-13-23(33-22(19)14-20)34(31,32)27-15-17-5-10-29(16-17)24(30)18-6-11-28(12-7-18)21-3-8-26-9-4-21/h1-4,8-9,13-14,17-18,27H,5-7,10-12,15-16H2
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n/an/a 255n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222080
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-(((R)-1-(2-oxo-2-(...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C(=O)N2CCC[C@H]2CN2CCCC2)s1
Show InChI InChI=1S/C22H31ClN4O4S2/c23-20-6-5-19(32-20)8-13-33(30,31)24-14-17-7-12-26(15-17)21(28)22(29)27-11-3-4-18(27)16-25-9-1-2-10-25/h5-6,8,13,17-18,24H,1-4,7,9-12,14-16H2/b13-8+/t17-,18-/m0/s1
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n/an/a 436n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222066
PNG
((E)-2-(4-chlorophenyl)-N-((1-(1-(pyridin-4-yl)pipe...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)NCC2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)cc1
Show InChI InChI=1S/C24H29ClN4O3S/c25-22-3-1-19(2-4-22)10-16-33(31,32)27-17-20-7-13-29(18-20)24(30)21-8-14-28(15-9-21)23-5-11-26-12-6-23/h1-6,10-12,16,20-21,27H,7-9,13-15,17-18H2/b16-10+
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n/an/a 493n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222073
PNG
((S,E)-2-(5-chlorothiophen-2-yl)-N-((1-(1-(2-methyl...)
Show SMILES Cc1nccc(n1)N1CCC(CC1)C(=O)N1CC[C@H](CNS(=O)(=O)\C=C\c2ccc(Cl)s2)C1
Show InChI InChI=1S/C22H28ClN5O3S2/c1-16-24-9-4-21(26-16)27-11-6-18(7-12-27)22(29)28-10-5-17(15-28)14-25-33(30,31)13-8-19-2-3-20(23)32-19/h2-4,8-9,13,17-18,25H,5-7,10-12,14-15H2,1H3/b13-8+/t17-/m1/s1
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n/an/a 718n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50222062
PNG
((E)-2-(5-(5-chlorothiophen-2-yl)thiophen-2-yl)-N-(...)
Show SMILES Clc1ccc(s1)-c1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C26H29ClN4O3S3/c27-25-4-3-24(36-25)23-2-1-22(35-23)10-16-37(33,34)29-17-19-7-13-31(18-19)26(32)20-8-14-30(15-9-20)21-5-11-28-12-6-21/h1-6,10-12,16,19-20,29H,7-9,13-15,17-18H2/b16-10+/t19-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222067
PNG
(CHEMBL249629 | N-((1-(1-(pyridin-4-yl)piperidine-4...)
Show SMILES O=C(C1CCN(CC1)c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H30N4O3S/c31-26(22-10-15-29(16-11-22)24-7-12-27-13-8-24)30-14-9-20(19-30)18-28-34(32,33)25-6-5-21-3-1-2-4-23(21)17-25/h1-8,12-13,17,20,22,28H,9-11,14-16,18-19H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222076
PNG
((S,E)-N-((1-(4-(1H-imidazol-1-yl)benzoyl)pyrrolidi...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)NC[C@H]2CCN(C2)C(=O)c2ccc(cc2)-n2ccnc2)s1
Show InChI InChI=1S/C21H21ClN4O3S2/c22-20-6-5-19(30-20)8-12-31(28,29)24-13-16-7-10-25(14-16)21(27)17-1-3-18(4-2-17)26-11-9-23-15-26/h1-6,8-9,11-12,15-16,24H,7,10,13-14H2/b12-8+/t16-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50222062
PNG
((E)-2-(5-(5-chlorothiophen-2-yl)thiophen-2-yl)-N-(...)
Show SMILES Clc1ccc(s1)-c1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C26H29ClN4O3S3/c27-25-4-3-24(36-25)23-2-1-22(35-23)10-16-37(33,34)29-17-19-7-13-31(18-19)26(32)20-8-14-30(15-9-20)21-5-11-28-12-6-21/h1-6,10-12,16,19-20,29H,7-9,13-15,17-18H2/b16-10+/t19-/m0/s1
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n/an/a 1.47E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222074
PNG
(4'-((R)-3-{[(E)-2-(5-chloro-thiophen-2-yl)-ethenes...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(cc1)C(=O)N1CC[C@@H](CNS(=O)(=O)\C=C\c2ccc(Cl)s2)C1
Show InChI InChI=1S/C24H24ClN3O5S3/c25-23-10-9-20(34-23)12-14-35(30,31)27-15-17-11-13-28(16-17)24(29)19-7-5-18(6-8-19)21-3-1-2-4-22(21)36(26,32)33/h1-10,12,14,17,27H,11,13,15-16H2,(H2,26,32,33)/b14-12+/t17-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50222062
PNG
((E)-2-(5-(5-chlorothiophen-2-yl)thiophen-2-yl)-N-(...)
Show SMILES Clc1ccc(s1)-c1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C26H29ClN4O3S3/c27-25-4-3-24(36-25)23-2-1-22(35-23)10-16-37(33,34)29-17-19-7-13-31(18-19)26(32)20-8-14-30(15-9-20)21-5-11-28-12-6-21/h1-6,10-12,16,19-20,29H,7-9,13-15,17-18H2/b16-10+/t19-/m0/s1
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n/an/a 2.33E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50222075
PNG
((E)-2-(3-chlorophenyl)-N-((1-(1-(pyridin-4-yl)pipe...)
Show SMILES Clc1cccc(\C=C\S(=O)(=O)NCC2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C24H29ClN4O3S/c25-22-3-1-2-19(16-22)9-15-33(31,32)27-17-20-6-12-29(18-20)24(30)21-7-13-28(14-8-21)23-4-10-26-11-5-23/h1-5,9-11,15-16,20-21,27H,6-8,12-14,17-18H2/b15-9+
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n/an/a 4.30E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50222062
PNG
((E)-2-(5-(5-chlorothiophen-2-yl)thiophen-2-yl)-N-(...)
Show SMILES Clc1ccc(s1)-c1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C26H29ClN4O3S3/c27-25-4-3-24(36-25)23-2-1-22(35-23)10-16-37(33,34)29-17-19-7-13-31(18-19)26(32)20-8-14-30(15-9-20)21-5-11-28-12-6-21/h1-6,10-12,16,19-20,29H,7-9,13-15,17-18H2/b16-10+/t19-/m0/s1
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n/an/a 7.97E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50222062
PNG
((E)-2-(5-(5-chlorothiophen-2-yl)thiophen-2-yl)-N-(...)
Show SMILES Clc1ccc(s1)-c1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C26H29ClN4O3S3/c27-25-4-3-24(36-25)23-2-1-22(35-23)10-16-37(33,34)29-17-19-7-13-31(18-19)26(32)20-8-14-30(15-9-20)21-5-11-28-12-6-21/h1-6,10-12,16,19-20,29H,7-9,13-15,17-18H2/b16-10+/t19-/m0/s1
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n/an/a 1.41E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50222062
PNG
((E)-2-(5-(5-chlorothiophen-2-yl)thiophen-2-yl)-N-(...)
Show SMILES Clc1ccc(s1)-c1ccc(\C=C\S(=O)(=O)NC[C@@H]2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)s1
Show InChI InChI=1S/C26H29ClN4O3S3/c27-25-4-3-24(36-25)23-2-1-22(35-23)10-16-37(33,34)29-17-19-7-13-31(18-19)26(32)20-8-14-30(15-9-20)21-5-11-28-12-6-21/h1-6,10-12,16,19-20,29H,7-9,13-15,17-18H2/b16-10+/t19-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 17: 5952-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.063
BindingDB Entry DOI: 10.7270/Q2J67GNM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%