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PubMed code 17933529

Compile data set for download or QSAR
Found 35 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))
BDBM12659
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H17F4N5O4S/c1-39(36,37)21-5-3-2-4-15(21)13-6-8-18(17(26)10-13)31-24(35)19-12-22(25(27,28)29)32-34(19)14-7-9-20-16(11-14)23(30)33-38-20/h2-12H,1H3,(H2,30,33)(H,31,35)
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0.0900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224712
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-oxopyridi...)
Show SMILES NC(=O)c1cc(C(=O)N2CCc3cc(ccc23)-n2ccccc2=O)n(n1)-c1ccc2onc(N)c2c1
Show InChI InChI=1S/C25H19N7O4/c26-23-17-12-16(5-7-21(17)36-29-23)32-20(13-18(28-32)24(27)34)25(35)31-10-8-14-11-15(4-6-19(14)31)30-9-2-1-3-22(30)33/h1-7,9,11-13H,8,10H2,(H2,26,29)(H2,27,34)
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224704
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-(pyrrolid...)
Show SMILES NC(=O)c1cc(C(=O)N2CCc3cc(ccc23)-c2ccccc2CN2CCCC2)n(n1)-c1ccc2onc(N)c2c1
Show InChI InChI=1S/C31H29N7O3/c32-29-24-16-22(8-10-28(24)41-35-29)38-27(17-25(34-38)30(33)39)31(40)37-14-11-20-15-19(7-9-26(20)37)23-6-2-1-5-21(23)18-36-12-3-4-13-36/h1-2,5-10,15-17H,3-4,11-14,18H2,(H2,32,35)(H2,33,39)
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0.630n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224711
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-(methylsu...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(N)=O
Show InChI InChI=1S/C27H22N6O5S/c1-39(36,37)24-5-3-2-4-18(24)15-6-8-21-16(12-15)10-11-32(21)27(35)22-14-20(26(29)34)30-33(22)17-7-9-23-19(13-17)25(28)31-38-23/h2-9,12-14H,10-11H2,1H3,(H2,28,31)(H2,29,34)
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0.820n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224697
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-((dimethy...)
Show SMILES CN(C)Cc1ccccc1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(N)=O
Show InChI InChI=1S/C29H27N7O3/c1-34(2)16-19-5-3-4-6-21(19)17-7-9-24-18(13-17)11-12-35(24)29(38)25-15-23(28(31)37)32-36(25)20-8-10-26-22(14-20)27(30)33-39-26/h3-10,13-15H,11-12,16H2,1-2H3,(H2,30,33)(H2,31,37)
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224693
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C27H20F3N5O4S/c1-40(37,38)23-5-3-2-4-18(23)15-6-8-20-16(12-15)10-11-34(20)26(36)21-14-24(27(28,29)30)32-35(21)17-7-9-22-19(13-17)25(31)33-39-22/h2-9,12-14H,10-11H2,1H3,(H2,31,33)
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224705
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-((dimethy...)
Show SMILES CN(C)Cc1nccn1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(N)=O
Show InChI InChI=1S/C26H25N9O3/c1-32(2)14-23-29-8-10-33(23)16-3-5-20-15(11-16)7-9-34(20)26(37)21-13-19(25(28)36)30-35(21)17-4-6-22-18(12-17)24(27)31-38-22/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,27,31)(H2,28,36)
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2.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224698
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-oxopiperi...)
Show SMILES NC(=O)c1cc(C(=O)N2CCc3cc(ccc23)N2CCCCC2=O)n(n1)-c1ccc2onc(N)c2c1
Show InChI InChI=1S/C25H23N7O4/c26-23-17-12-16(5-7-21(17)36-29-23)32-20(13-18(28-32)24(27)34)25(35)31-10-8-14-11-15(4-6-19(14)31)30-9-2-1-3-22(30)33/h4-7,11-13H,1-3,8-10H2,(H2,26,29)(H2,27,34)
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2.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224696
PNG
(2-(1-(1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluor...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)N1CCc2cc(ccc12)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H19F3N6O4S/c27-26(28,29)23-13-20(35(32-23)16-6-8-21-18(12-16)24(30)33-39-21)25(36)34-10-9-15-11-14(5-7-19(15)34)17-3-1-2-4-22(17)40(31,37)38/h1-8,11-13H,9-10H2,(H2,30,33)(H2,31,37,38)
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2.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224699
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-((N-methy...)
Show SMILES CN(Cc1nccn1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(N)=O)C(C)=O
Show InChI InChI=1S/C27H25N9O4/c1-15(37)33(2)14-24-30-8-10-34(24)17-3-5-21-16(11-17)7-9-35(21)27(39)22-13-20(26(29)38)31-36(22)18-4-6-23-19(12-18)25(28)32-40-23/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,32)(H2,29,38)
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4.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224708
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)N1CCc2cc(ccc12)-c1ccccc1CN1CCCC1)C(F)(F)F
Show InChI InChI=1S/C31H27F3N6O2/c32-31(33,34)28-17-26(40(36-28)22-8-10-27-24(16-22)29(35)37-42-27)30(41)39-14-11-20-15-19(7-9-25(20)39)23-6-2-1-5-21(23)18-38-12-3-4-13-38/h1-2,5-10,15-17H,3-4,11-14,18H2,(H2,35,37)
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4.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224703
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-(dimethyl...)
Show SMILES CN(C)CC(=O)N(C)c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(N)=O
Show InChI InChI=1S/C25H26N8O4/c1-30(2)13-22(34)31(3)15-4-6-19-14(10-15)8-9-32(19)25(36)20-12-18(24(27)35)28-33(20)16-5-7-21-17(11-16)23(26)29-37-21/h4-7,10-12H,8-9,13H2,1-3H3,(H2,26,29)(H2,27,35)
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6.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224700
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-((N-methy...)
Show SMILES CN(Cc1nccn1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(N)=O)S(C)(=O)=O
Show InChI InChI=1S/C26H25N9O5S/c1-32(41(2,38)39)14-23-29-8-10-33(23)16-3-5-20-15(11-16)7-9-34(20)26(37)21-13-19(25(28)36)30-35(21)17-4-6-22-18(12-17)24(27)31-40-22/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,27,31)(H2,28,36)
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6.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224714
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-oxoazepan...)
Show SMILES NC(=O)c1cc(C(=O)N2CCc3cc(ccc23)N2CCCCCC2=O)n(n1)-c1ccc2onc(N)c2c1
Show InChI InChI=1S/C26H25N7O4/c27-24-18-13-17(6-8-22(18)37-30-24)33-21(14-19(29-33)25(28)35)26(36)32-11-9-15-12-16(5-7-20(15)32)31-10-3-1-2-4-23(31)34/h5-8,12-14H,1-4,9-11H2,(H2,27,30)(H2,28,35)
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224694
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CN(C)Cc1ccccc1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-36(2)16-19-5-3-4-6-21(19)17-7-9-23-18(13-17)11-12-37(23)28(39)24-15-26(29(30,31)32)34-38(24)20-8-10-25-22(14-20)27(33)35-40-25/h3-10,13-15H,11-12,16H2,1-2H3,(H2,33,35)
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224692
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCOc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C27H20F3N5O5S/c1-41(37,38)23-5-3-2-4-17(23)15-6-8-19-22(12-15)39-11-10-34(19)26(36)20-14-24(27(28,29)30)32-35(20)16-7-9-21-18(13-16)25(31)33-40-21/h2-9,12-14H,10-11H2,1H3,(H2,31,33)
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71n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224709
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(6-(2-(dimethyl...)
Show SMILES CN(C)CC(=O)N(C)c1ccc2CCN(C(=O)c3cc(nn3-c3ccc4onc(N)c4c3)C(N)=O)c2c1
Show InChI InChI=1S/C25H26N8O4/c1-30(2)13-22(34)31(3)15-5-4-14-8-9-32(19(14)11-15)25(36)20-12-18(24(27)35)28-33(20)16-6-7-21-17(10-16)23(26)29-37-21/h4-7,10-12H,8-9,13H2,1-3H3,(H2,26,29)(H2,27,35)
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350n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224701
PNG
(1-(1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorome...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCC(=O)c2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H20F3N5O5S/c1-42(39,40)24-5-3-2-4-17(24)15-6-8-20-18(12-15)22(37)10-11-35(20)27(38)21-14-25(28(29,30)31)33-36(21)16-7-9-23-19(13-16)26(32)34-41-23/h2-9,12-14H,10-11H2,1H3,(H2,32,34)
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500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224713
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(6-(2-oxoazepan...)
Show SMILES NC(=O)c1cc(C(=O)N2CCc3ccc(cc23)N2CCCCCC2=O)n(n1)-c1ccc2onc(N)c2c1
Show InChI InChI=1S/C26H25N7O4/c27-24-18-12-17(7-8-22(18)37-30-24)33-21(14-19(29-33)25(28)35)26(36)32-11-9-15-5-6-16(13-20(15)32)31-10-3-1-2-4-23(31)34/h5-8,12-14H,1-4,9-11H2,(H2,27,30)(H2,28,35)
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1.10E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224707
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(6-(2-(methylsu...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2CCN(C(=O)c3cc(nn3-c3ccc4onc(N)c4c3)C(N)=O)c2c1
Show InChI InChI=1S/C27H22N6O5S/c1-39(36,37)24-5-3-2-4-18(24)16-7-6-15-10-11-32(21(15)12-16)27(35)22-14-20(26(29)34)30-33(22)17-8-9-23-19(13-17)25(28)31-38-23/h2-9,12-14H,10-11H2,1H3,(H2,28,31)(H2,29,34)
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1.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224695
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCC(O)c2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N5O5S/c1-42(39,40)24-5-3-2-4-17(24)15-6-8-20-18(12-15)22(37)10-11-35(20)27(38)21-14-25(28(29,30)31)33-36(21)16-7-9-23-19(13-16)26(32)34-41-23/h2-9,12-14,22,37H,10-11H2,1H3,(H2,32,34)
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1.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224710
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N5O4S/c1-41(38,39)24-7-3-2-6-19(24)16-8-10-21-17(13-16)5-4-12-35(21)27(37)22-15-25(28(29,30)31)33-36(22)18-9-11-23-20(14-18)26(32)34-40-23/h2-3,6-11,13-15H,4-5,12H2,1H3,(H2,32,34)
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2.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50224702
PNG
(2-(1-(1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluor...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)N1CCCCc2cc(ccc12)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C28H23F3N6O4S/c29-28(30,31)25-15-22(37(34-25)18-9-11-23-20(14-18)26(32)35-41-23)27(38)36-12-4-3-5-17-13-16(8-10-21(17)36)19-6-1-2-7-24(19)42(33,39)40/h1-2,6-11,13-15H,3-5,12H2,(H2,32,35)(H2,33,39,40)
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3.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224695
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCC(O)c2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N5O5S/c1-42(39,40)24-5-3-2-4-17(24)15-6-8-20-18(12-15)22(37)10-11-35(20)27(38)21-14-25(28(29,30)31)33-36(21)16-7-9-23-19(13-16)26(32)34-41-23/h2-9,12-14,22,37H,10-11H2,1H3,(H2,32,34)
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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
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12659
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H17F4N5O4S/c1-39(36,37)21-5-3-2-4-15(21)13-6-8-18(17(26)10-13)31-24(35)19-12-22(25(27,28)29)32-34(19)14-7-9-20-16(11-14)23(30)33-38-20/h2-12H,1H3,(H2,30,33)(H,31,35)
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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
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224710
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N5O4S/c1-41(38,39)24-7-3-2-6-19(24)16-8-10-21-17(13-16)5-4-12-35(21)27(37)22-15-25(28(29,30)31)33-36(22)18-9-11-23-20(14-18)26(32)34-40-23/h2-3,6-11,13-15H,4-5,12H2,1H3,(H2,32,34)
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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
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224702
PNG
(2-(1-(1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluor...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)N1CCCCc2cc(ccc12)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C28H23F3N6O4S/c29-28(30,31)25-15-22(37(34-25)18-9-11-23-20(14-18)26(32)35-41-23)27(38)36-12-4-3-5-17-13-16(8-10-21(17)36)19-6-1-2-7-24(19)42(33,39)40/h1-2,6-11,13-15H,3-5,12H2,(H2,32,35)(H2,33,39,40)
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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
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12676
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
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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
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224708
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)N1CCc2cc(ccc12)-c1ccccc1CN1CCCC1)C(F)(F)F
Show InChI InChI=1S/C31H27F3N6O2/c32-31(33,34)28-17-26(40(36-28)22-8-10-27-24(16-22)29(35)37-42-27)30(41)39-14-11-20-15-19(7-9-25(20)39)23-6-2-1-5-21(23)18-38-12-3-4-13-38/h1-2,5-10,15-17H,3-4,11-14,18H2,(H2,35,37)
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1.50E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224694
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CN(C)Cc1ccccc1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-36(2)16-19-5-3-4-6-21(19)17-7-9-23-18(13-17)11-12-37(23)28(39)24-15-26(29(30,31)32)34-38(24)20-8-10-25-22(14-20)27(33)35-40-25/h3-10,13-15H,11-12,16H2,1-2H3,(H2,33,35)
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1.92E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224711
PNG
(1-(3-aminobenzo[d]isoxazol-5-yl)-5-(5-(2-(methylsu...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(N)=O
Show InChI InChI=1S/C27H22N6O5S/c1-39(36,37)24-5-3-2-4-18(24)15-6-8-21-16(12-15)10-11-32(21)27(35)22-14-20(26(29)34)30-33(22)17-7-9-23-19(13-17)25(28)31-38-23/h2-9,12-14H,10-11H2,1H3,(H2,28,31)(H2,29,34)
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>2.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224693
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C27H20F3N5O4S/c1-40(37,38)23-5-3-2-4-18(23)15-6-8-20-16(12-15)10-11-34(20)26(36)21-14-24(27(28,29)30)32-35(21)17-7-9-22-19(13-17)25(31)33-39-22/h2-9,12-14H,10-11H2,1H3,(H2,31,33)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224692
PNG
((1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorometh...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCOc2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C27H20F3N5O5S/c1-41(37,38)23-5-3-2-4-17(23)15-6-8-19-22(12-15)39-11-10-34(19)26(36)20-14-24(27(28,29)30)32-35(20)16-7-9-21-18(13-16)25(31)33-40-21/h2-9,12-14H,10-11H2,1H3,(H2,31,33)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224701
PNG
(1-(1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluorome...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc2N(CCC(=O)c2c1)C(=O)c1cc(nn1-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H20F3N5O5S/c1-42(39,40)24-5-3-2-4-17(24)15-6-8-20-18(12-15)22(37)10-11-35(20)27(38)21-14-25(28(29,30)31)33-36(21)16-7-9-23-19(13-16)26(32)34-41-23/h2-9,12-14H,10-11H2,1H3,(H2,32,34)
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50224696
PNG
(2-(1-(1-(3-aminobenzo[d]isoxazol-5-yl)-3-(trifluor...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)N1CCc2cc(ccc12)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H19F3N6O4S/c27-26(28,29)23-13-20(35(32-23)16-6-8-21-18(12-16)24(30)33-39-21)25(36)34-10-9-15-11-14(5-7-19(15)34)17-3-1-2-4-22(17)40(31,37)38/h1-8,11-13H,9-10H2,(H2,30,33)(H2,31,37,38)
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Article
PubMed
>2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 17: 6481-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.091
BindingDB Entry DOI: 10.7270/Q2GX4B9Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%