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PubMed code 16213711

Compile data set for download or QSAR
Found 37 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))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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6.30E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to thrombin


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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PubMed
9.42E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to chymotrypsin


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor IX and X


(Homo sapiens (human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to factor IXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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>1.40E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to urokinase


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to tPA


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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>1.94E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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>2.15E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to activated protein C


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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>2.20E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to plasmin


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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>5.50E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to factor VIIa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175078
PNG
((S,Z)-3-(1-(2-methylbenzofuran-5-ylamino)-3-oxo-3-...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(CC(=O)c1nccs1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
Show InChI InChI=1S/C27H31N5O4S/c1-18-14-19-15-20(7-8-23(19)36-18)29-24(16-22(33)26-28-9-13-37-26)30-21-6-2-3-12-32(27(21)35)17-25(34)31-10-4-5-11-31/h7-9,13-15,21H,2-6,10-12,16-17H2,1H3,(H,29,30)/t21-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175076
PNG
((S,Z)-2-(4-methoxybenzoyl)-3-(2-methylbenzofuran-5...)
Show SMILES COc1ccc(cc1)C(=O)C(C#N)C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=Nc1ccc2oc(C)cc2c1
Show InChI InChI=1S/C32H35N5O5/c1-21-17-23-18-24(10-13-28(23)42-21)34-31(26(19-33)30(39)22-8-11-25(41-2)12-9-22)35-27-7-3-4-16-37(32(27)40)20-29(38)36-14-5-6-15-36/h8-13,17-18,26-27H,3-7,14-16,20H2,1-2H3,(H,34,35)/t26?,27-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175097
PNG
((S,Z)-1-(2-cyano-3-(2-methylbenzofuran-5-ylamino)-...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)NC(N)=O
Show InChI InChI=1S/C26H31N7O5/c1-16-12-17-13-18(7-8-21(17)38-16)29-23(19(14-27)24(35)31-26(28)37)30-20-6-2-3-11-33(25(20)36)15-22(34)32-9-4-5-10-32/h7-8,12-13,19-20H,2-6,9-11,15H2,1H3,(H,29,30)(H3,28,31,35,37)/t19?,20-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175093
PNG
((S,Z)-2-(4-chlorobenzoyl)-3-(2-methylbenzofuran-5-...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C31H32ClN5O4/c1-20-16-22-17-24(11-12-27(22)41-20)34-30(25(18-33)29(39)21-7-9-23(32)10-8-21)35-26-6-2-3-15-37(31(26)40)19-28(38)36-13-4-5-14-36/h7-12,16-17,25-26H,2-6,13-15,19H2,1H3,(H,34,35)/t25?,26-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175095
PNG
((S,Z)-2-cyano-3-(2-methylbenzofuran-5-ylamino)-3-(...)
Show SMILES Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)C(C#N)C(N)=O)ccc2o1
Show InChI InChI=1S/C25H30N6O4/c1-16-12-17-13-18(7-8-21(17)35-16)28-24(19(14-26)23(27)33)29-20-6-2-3-11-31(25(20)34)15-22(32)30-9-4-5-10-30/h7-8,12-13,19-20H,2-6,9-11,15H2,1H3,(H2,27,33)(H,28,29)/t19?,20-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175079
PNG
((S,Z)-methyl 2-cyano-3-(2-methylbenzofuran-5-ylami...)
Show SMILES COC(=O)C(C#N)C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=Nc1ccc2oc(C)cc2c1
Show InChI InChI=1S/C26H31N5O5/c1-17-13-18-14-19(8-9-22(18)36-17)28-24(20(15-27)26(34)35-2)29-21-7-3-4-12-31(25(21)33)16-23(32)30-10-5-6-11-30/h8-9,13-14,20-21H,3-7,10-12,16H2,1-2H3,(H,28,29)/t20?,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175081
PNG
((S,Z)-ethyl 2-cyano-3-(2-methylbenzofuran-5-ylamin...)
Show SMILES CCOC(=O)C(C#N)C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=Nc1ccc2oc(C)cc2c1
Show InChI InChI=1S/C27H33N5O5/c1-3-36-27(35)21(16-28)25(29-20-9-10-23-19(15-20)14-18(2)37-23)30-22-8-4-5-13-32(26(22)34)17-24(33)31-11-6-7-12-31/h9-10,14-15,21-22H,3-8,11-13,17H2,1-2H3,(H,29,30)/t21?,22-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM26351
PNG
(2-methylbenzofuran compound, 2 | 2-{[(2-methyl-1-b...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C#N
Show InChI InChI=1S/C25H28N6O3/c1-17-12-18-13-20(7-8-22(18)34-17)28-24(19(14-26)15-27)29-21-6-2-3-11-31(25(21)33)16-23(32)30-9-4-5-10-30/h7-8,12-13,19,21H,2-6,9-11,16H2,1H3,(H,28,29)/t21-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175080
PNG
((S,Z)-3-(2-methylbenzofuran-5-ylamino)-2-(methylsu...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)S(C)(=O)=O
Show InChI InChI=1S/C25H31N5O5S/c1-17-13-18-14-19(8-9-21(18)35-17)27-24(22(15-26)36(2,33)34)28-20-7-3-4-12-30(25(20)32)16-23(31)29-10-5-6-11-29/h8-9,13-14,20,22H,3-7,10-12,16H2,1-2H3,(H,27,28)/t20-,22?/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175083
PNG
((S,Z)-3-(1-(2-methylbenzofuran-5-ylamino)-2-nitrov...)
Show SMILES Cc1cc2cc(NC(C[N+]([O-])=O)=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
Show InChI InChI=1S/C23H29N5O5/c1-16-12-17-13-18(7-8-20(17)33-16)24-21(14-28(31)32)25-19-6-2-3-11-27(23(19)30)15-22(29)26-9-4-5-10-26/h7-8,12-13,19H,2-6,9-11,14-15H2,1H3,(H,24,25)/t19-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175099
PNG
((S,Z)-3-(2-methylbenzofuran-5-ylamino)-2-(4-methyl...)
Show SMILES CC1CCN(CC1)C(=O)C(C#N)C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=Nc1ccc2oc(C)cc2c1
Show InChI InChI=1S/C31H40N6O4/c1-21-10-15-36(16-11-21)30(39)25(19-32)29(33-24-8-9-27-23(18-24)17-22(2)41-27)34-26-7-3-4-14-37(31(26)40)20-28(38)35-12-5-6-13-35/h8-9,17-18,21,25-26H,3-7,10-16,20H2,1-2H3,(H,33,34)/t25?,26-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175084
PNG
((S,Z)-tert-butyl 2-cyano-3-(2-methylbenzofuran-5-y...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OC(C)(C)C
Show InChI InChI=1S/C29H37N5O5/c1-19-15-20-16-21(10-11-24(20)38-19)31-26(22(17-30)28(37)39-29(2,3)4)32-23-9-5-6-14-34(27(23)36)18-25(35)33-12-7-8-13-33/h10-11,15-16,22-23H,5-9,12-14,18H2,1-4H3,(H,31,32)/t22?,23-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM26350
PNG
((S)-1-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)aze...)
Show SMILES Cc1cccc(NC(=S)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
Show InChI InChI=1S/C20H28N4O2S/c1-15-7-6-8-16(13-15)21-20(27)22-17-9-2-3-12-24(19(17)26)14-18(25)23-10-4-5-11-23/h6-8,13,17H,2-5,9-12,14H2,1H3,(H2,21,22,27)/t17-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175077
PNG
((S,Z)-3-(1-(benzofuran-5-ylamino)-2-nitrovinylamin...)
Show SMILES [O-][N+](=O)CC(Nc1ccc2occc2c1)=N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
Show InChI InChI=1S/C22H27N5O5/c28-21(25-9-3-4-10-25)15-26-11-2-1-5-18(22(26)29)24-20(14-27(30)31)23-17-6-7-19-16(13-17)8-12-32-19/h6-8,12-13,18H,1-5,9-11,14-15H2,(H,23,24)/t18-/m0/s1
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n/an/a 539n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175088
PNG
((S,Z)-2-(isopropylsulfonyl)-3-(2-methylbenzofuran-...)
Show SMILES CC(C)S(=O)(=O)C(C#N)C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=Nc1ccc2oc(C)cc2c1
Show InChI InChI=1S/C27H35N5O5S/c1-18(2)38(35,36)24(16-28)26(29-21-9-10-23-20(15-21)14-19(3)37-23)30-22-8-4-5-13-32(27(22)34)17-25(33)31-11-6-7-12-31/h9-10,14-15,18,22,24H,4-8,11-13,17H2,1-3H3,(H,29,30)/t22-,24?/m0/s1
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n/an/a 647n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175082
PNG
((S,Z)-diethyl 1-cyano-2-(2-methylbenzofuran-5-ylam...)
Show SMILES CCOP(=O)(OCC)C(C#N)C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)=Nc1ccc2oc(C)cc2c1
Show InChI InChI=1S/C28H38N5O6P/c1-4-37-40(36,38-5-2)25(18-29)27(30-22-11-12-24-21(17-22)16-20(3)39-24)31-23-10-6-7-15-33(28(23)35)19-26(34)32-13-8-9-14-32/h11-12,16-17,23,25H,4-10,13-15,19H2,1-3H3,(H,30,31)/t23-,25?/m0/s1
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n/an/a 658n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175086
PNG
((S,Z)-3-(1-(naphthalen-2-ylamino)-2-nitrovinylamin...)
Show SMILES [O-][N+](=O)CC(Nc1ccc2ccccc2c1)=N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
Show InChI InChI=1S/C24H29N5O4/c30-23(27-12-5-6-13-27)17-28-14-4-3-9-21(24(28)31)26-22(16-29(32)33)25-20-11-10-18-7-1-2-8-19(18)15-20/h1-2,7-8,10-11,15,21H,3-6,9,12-14,16-17H2,(H,25,26)/t21-/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
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175091
PNG
((S,Z)-3-(1-(2,3-dihydrobenzofuran-5-ylamino)-2-nit...)
Show SMILES [O-][N+](=O)CC(Nc1ccc2OCCc2c1)=N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
Show InChI InChI=1S/C22H29N5O5/c28-21(25-9-3-4-10-25)15-26-11-2-1-5-18(22(26)29)24-20(14-27(30)31)23-17-6-7-19-16(13-17)8-12-32-19/h6-7,13,18H,1-5,8-12,14-15H2,(H,23,24)/t18-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175089
PNG
((S,Z)-3-(1-(3-(dimethylamino)phenylamino)-2-nitrov...)
Show SMILES CN(C)c1cccc(NC(C[N+]([O-])=O)=N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
Show InChI InChI=1S/C22H32N6O4/c1-25(2)18-9-7-8-17(14-18)23-20(15-28(31)32)24-19-10-3-4-13-27(22(19)30)16-21(29)26-11-5-6-12-26/h7-9,14,19H,3-6,10-13,15-16H2,1-2H3,(H,23,24)/t19-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175092
PNG
((S,Z)-3-(1-(4-methoxyphenylamino)-2-nitrovinylamin...)
Show SMILES COc1ccc(NC(C[N+]([O-])=O)=N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
Show InChI InChI=1S/C21H29N5O5/c1-31-17-9-7-16(8-10-17)22-19(14-26(29)30)23-18-6-2-3-13-25(21(18)28)15-20(27)24-11-4-5-12-24/h7-10,18H,2-6,11-15H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175096
PNG
((S,Z)-3-(1-(4-methoxy-3-methylphenylamino)-2-nitro...)
Show SMILES COc1ccc(NC(C[N+]([O-])=O)=N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1C
Show InChI InChI=1S/C22H31N5O5/c1-16-13-17(8-9-19(16)32-2)23-20(14-27(30)31)24-18-7-3-4-12-26(22(18)29)15-21(28)25-10-5-6-11-25/h8-9,13,18H,3-7,10-12,14-15H2,1-2H3,(H,23,24)/t18-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175098
PNG
((S,Z)-3-(1-(m-toluidino)-2-nitrovinylamino)-1-(2-o...)
Show SMILES Cc1cccc(NC(C[N+]([O-])=O)=N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
Show InChI InChI=1S/C21H29N5O4/c1-16-7-6-8-17(13-16)22-19(14-26(29)30)23-18-9-2-3-12-25(21(18)28)15-20(27)24-10-4-5-11-24/h6-8,13,18H,2-5,9-12,14-15H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175087
PNG
((S,Z)-3-(1-(3-methoxyphenylamino)-2-nitrovinylamin...)
Show SMILES COc1cccc(NC(C[N+]([O-])=O)=N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
Show InChI InChI=1S/C21H29N5O5/c1-31-17-8-6-7-16(13-17)22-19(14-26(29)30)23-18-9-2-3-12-25(21(18)28)15-20(27)24-10-4-5-11-24/h6-8,13,18H,2-5,9-12,14-15H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175085
PNG
((S,Z)-3-(2-nitro-1-(phenylamino)vinylamino)-1-(2-o...)
Show SMILES [O-][N+](=O)CC(Nc1ccccc1)=N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
Show InChI InChI=1S/C20H27N5O4/c26-19(23-11-6-7-12-23)15-24-13-5-4-10-17(20(24)27)22-18(14-25(28)29)21-16-8-2-1-3-9-16/h1-3,8-9,17H,4-7,10-15H2,(H,21,22)/t17-/m0/s1
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n/an/a 1.65E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175074
PNG
((S,Z)-3-(1-(p-toluidino)-2-nitrovinylamino)-1-(2-o...)
Show SMILES Cc1ccc(NC(C[N+]([O-])=O)=N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
Show InChI InChI=1S/C21H29N5O4/c1-16-7-9-17(10-8-16)22-19(14-26(29)30)23-18-6-2-3-13-25(21(18)28)15-20(27)24-11-4-5-12-24/h7-10,18H,2-6,11-15H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a>3.40E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50175090
PNG
((S,Z)-3-(1-(4-(dimethylamino)phenylamino)-2-nitrov...)
Show SMILES CN(C)c1ccc(NC(C[N+]([O-])=O)=N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
Show InChI InChI=1S/C22H32N6O4/c1-25(2)18-10-8-17(9-11-18)23-20(15-28(31)32)24-19-7-3-4-14-27(22(19)30)16-21(29)26-12-5-6-13-26/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,24)/t19-/m0/s1
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n/an/a>3.40E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human FXa


Bioorg Med Chem Lett 15: 5453-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.107
BindingDB Entry DOI: 10.7270/Q2KH0MW5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%