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Compile Data Set for Download or QSAR

Found 512 hits with Last Name = 'cacciola' and Initial = 'j'   
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


(Homo sapiens (Human))
BDBM50096105
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C22H17F3N8O3S/c23-22(24,25)18-9-16(33(32-18)14-5-3-4-12(8-14)19(26)27)20(34)31-21-29-10-13(11-30-21)15-6-1-2-7-17(15)37(28,35)36/h1-11H,(H3,26,27)(H2,28,35,36)(H,29,30,31,34)
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0.00100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096099
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00500n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096101
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cn2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H21N7O3S/c1-14-11-19(30(29-14)17-6-4-5-15(12-17)22(24)25)23(31)28-21-10-9-16(13-27-21)18-7-2-3-8-20(18)34(26,32)33/h2-13H,1H3,(H3,24,25)(H2,26,32,33)(H,27,28,31)
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0.00700n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096110
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)cc1
Show InChI InChI=1S/C25H20F3N5O3S/c1-37(35,36)21-8-3-2-7-19(21)15-9-11-17(12-10-15)31-24(34)20-14-22(25(26,27)28)32-33(20)18-6-4-5-16(13-18)23(29)30/h2-14H,1H3,(H3,29,30)(H,31,34)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096091
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O3S/c1-16-14-22(30(29-16)20-7-5-6-18(15-20)24(26)27)25(31)28-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(2,32)33/h3-15H,1-2H3,(H3,26,27)(H,28,31)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096085
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Cl)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21ClN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096108
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096098
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Br)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.0100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096111
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H19F3N6O3S/c25-24(26,27)21-13-19(33(32-21)17-5-3-4-15(12-17)22(28)29)23(34)31-16-10-8-14(9-11-16)18-6-1-2-7-20(18)37(30,35)36/h1-13H,(H3,28,29)(H,31,34)(H2,30,35,36)
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0.0150n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096096
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H22FN5O3S/c1-15-12-22(31(30-15)18-7-5-6-17(13-18)24(27)28)25(32)29-21-11-10-16(14-20(21)26)19-8-3-4-9-23(19)35(2,33)34/h3-14H,1-2H3,(H3,27,28)(H,29,32)
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0.0200n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against rabbit FXa.


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096094
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2C(F)(F)F)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H20F3N5O/c1-15-13-22(33(32-15)19-6-4-5-17(14-19)23(29)30)24(34)31-18-11-9-16(10-12-18)20-7-2-3-8-21(20)25(26,27)28/h2-14H,1H3,(H3,29,30)(H,31,34)
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0.0400n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1
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0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1
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0.0400n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096112
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ncc(cn2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C22H20N8O3S/c1-13-9-18(30(29-13)16-6-4-5-14(10-16)20(23)24)21(31)28-22-26-11-15(12-27-22)17-7-2-3-8-19(17)34(25,32)33/h2-12H,1H3,(H3,23,24)(H2,25,32,33)(H,26,27,28,31)
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0.0410n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-1


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096090
PNG
(5-Butyl-2-(3-carbamimidoyl-phenyl)-2H-pyrazole-3-c...)
Show SMILES CCCCc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C27H28N6O3S/c1-2-3-8-21-17-24(33(32-21)22-9-6-7-19(16-22)26(28)29)27(34)31-20-14-12-18(13-15-20)23-10-4-5-11-25(23)37(30,35)36/h4-7,9-17H,2-3,8H2,1H3,(H3,28,29)(H,31,34)(H2,30,35,36)
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0.0600n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069928
PNG
(Boropeptide analogue | CHEMBL102385)
Show SMILES NC(=N)NCCCC(NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C26H36BN5O4/c28-25(29)30-17-7-12-22(27(35)36)31-23(33)18-32(24(34)14-13-20-8-3-1-4-9-20)19-26(15-16-26)21-10-5-2-6-11-21/h1-6,8-11,22,35-36H,7,12-19H2,(H,31,33)(H4,28,29,30)
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0.0600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069926
PNG
(Boropeptide analogue | CHEMBL105137)
Show SMILES CC(C)(CN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H38BN5O4/c1-26(2,21-12-7-4-8-13-21)19-32(24(34)16-15-20-10-5-3-6-11-20)18-23(33)31-22(27(35)36)14-9-17-30-25(28)29/h3-8,10-13,22,35-36H,9,14-19H2,1-2H3,(H,31,33)(H4,28,29,30)
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0.0600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288621
PNG
((S)-1-[3-(2-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)25-20-28(33)34(3)29(21-25)45-36(46-34)30(15-6-7-16-40)41-31(43)27-14-9-17-42(27)32(44)24-12-8-10-22(19-24)18-23-11-4-5-13-26(23)35(37,38)39;/h4-5,8,10-13,19,25,27-30H,6-7,9,14-18,20-21,40H2,1-3H3,(H,41,43);1H/t25-,27-,28-,29+,30-,34-;/m0./s1
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0.0700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288628
PNG
((S)-1-(3-Benzo[1,3]dioxol-5-ylmethyl-benzoyl)-pyrr...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccc3OCOc3c2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H46BN3O6.ClH/c1-34(2)25-19-29(34)35(3)30(20-25)44-36(45-35)31(11-4-5-14-37)38-32(40)26-10-7-15-39(26)33(41)24-9-6-8-22(17-24)16-23-12-13-27-28(18-23)43-21-42-27;/h6,8-9,12-13,17-18,25-26,29-31H,4-5,7,10-11,14-16,19-21,37H2,1-3H3,(H,38,40);1H/t25-,26-,29-,30+,31-,35-;/m0./s1
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0.0900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50000020
PNG
(CHEMBL2448361)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Sc2ccccc2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C33H44BN3O4S.ClH/c1-32(2)23-20-27(32)33(3)28(21-23)40-34(41-33)29(16-7-8-17-35)36-30(38)26-15-10-18-37(26)31(39)22-11-9-14-25(19-22)42-24-12-5-4-6-13-24;/h4-6,9,11-14,19,23,26-29H,7-8,10,15-18,20-21,35H2,1-3H3,(H,36,38);1H/t23-,26-,27-,28+,29-,33-;/m0./s1
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<0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12870
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2[nH]c(=O)n(-c3ccc(cc3)-c3ccccc3CN3CC[C@@H](O)C3)c(=O)c12)C(F)(F)F |r|
Show InChI InChI=1S/C30H24F3N7O4/c31-30(32,33)26-24-25(40(36-26)19-9-10-23-22(13-19)27(34)37-44-23)28(42)39(29(43)35-24)18-7-5-16(6-8-18)21-4-2-1-3-17(21)14-38-12-11-20(41)15-38/h1-10,13,20,41H,11-12,14-15H2,(H2,34,37)(H,35,43)/t20-/m1/s1
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0.110 -56.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 5176-82 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.002
BindingDB Entry DOI: 10.7270/Q29K48GC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087533
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES NC(=N)c1cccc(c1)-c1nocc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
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0.150n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096095
PNG
(2-(3-Carbamimidoyl-phenyl)-2H-pyrazole-3-carboxyli...)
Show SMILES NC(=N)c1cccc(c1)-n1nccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O3S/c24-22(25)16-4-3-5-18(14-16)29-20(12-13-27-29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-21(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
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0.160n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288631
PNG
((S)-1-[3-(3-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cccc(c2)C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)26-20-28(33)34(3)29(21-26)45-36(46-34)30(14-4-5-15-40)41-31(43)27-13-8-16-42(27)32(44)24-11-6-9-22(18-24)17-23-10-7-12-25(19-23)35(37,38)39;/h6-7,9-12,18-19,26-30H,4-5,8,13-17,20-21,40H2,1-3H3,(H,41,43);1H/t26-,27-,28-,29+,30-,34-;/m0./s1
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0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12864
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethyl...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)-n1c(C)nc2c(nn(-c3ccc4onc(N)c4c3)c2c1=O)C(F)(F)F
Show InChI InChI=1S/C29H24F3N7O2/c1-16-34-24-25(39(35-26(24)29(30,31)32)20-12-13-23-22(14-20)27(33)36-41-23)28(40)38(16)19-10-8-17(9-11-19)21-7-5-4-6-18(21)15-37(2)3/h4-14H,15H2,1-3H3,(H2,33,36)
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0.170 -55.2n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 5176-82 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.002
BindingDB Entry DOI: 10.7270/Q29K48GC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12866
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...)
Show SMILES Cc1nc2c(nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r|
Show InChI InChI=1S/C31H26F3N7O3/c1-17-36-26-27(41(37-28(26)31(32,33)34)21-10-11-25-24(14-21)29(35)38-44-25)30(43)40(17)20-8-6-18(7-9-20)23-5-3-2-4-19(23)15-39-13-12-22(42)16-39/h2-11,14,22,42H,12-13,15-16H2,1H3,(H2,35,38)/t22-/m1/s1
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0.180 -55.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 5176-82 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.002
BindingDB Entry DOI: 10.7270/Q29K48GC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288634
PNG
((S)-1-(3-Benzyl-benzoyl)-pyrrolidine-2-carboxylic ...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C34H46BN3O4.ClH/c1-33(2)26-21-28(33)34(3)29(22-26)41-35(42-34)30(16-7-8-17-36)37-31(39)27-15-10-18-38(27)32(40)25-14-9-13-24(20-25)19-23-11-5-4-6-12-23;/h4-6,9,11-14,20,26-30H,7-8,10,15-19,21-22,36H2,1-3H3,(H,37,39);1H/t26-,27-,28-,29+,30-,34-;/m0./s1
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0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(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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0.190 -54.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 3755-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.044
BindingDB Entry DOI: 10.7270/Q2319T41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288623
PNG
((S)-1-[3-(2-Methoxy-phenylsulfanyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Sc2ccccc2OC)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C34H46BN3O5S.ClH/c1-33(2)23-20-28(33)34(3)29(21-23)42-35(43-34)30(16-7-8-17-36)37-31(39)25-13-10-18-38(25)32(40)22-11-9-12-24(19-22)44-27-15-6-5-14-26(27)41-4;/h5-6,9,11-12,14-15,19,23,25,28-30H,7-8,10,13,16-18,20-21,36H2,1-4H3,(H,37,39);1H/t23-,25-,28-,29+,30-,34-;/m0./s1
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0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12868
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2NCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r|
Show InChI InChI=1S/C30H26F3N7O3/c31-30(32,33)27-25-26(40(36-27)20-9-10-24-23(13-20)28(34)37-43-24)29(42)39(16-35-25)19-7-5-17(6-8-19)22-4-2-1-3-18(22)14-38-12-11-21(41)15-38/h1-10,13,21,35,41H,11-12,14-16H2,(H2,34,37)/t21-/m1/s1
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0.210 -54.7n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 5176-82 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.002
BindingDB Entry DOI: 10.7270/Q29K48GC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288627
PNG
((S)-1-[3-(4-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccc(cc2)C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)26-20-28(33)34(3)29(21-26)45-36(46-34)30(11-4-5-16-40)41-31(43)27-10-7-17-42(27)32(44)24-9-6-8-23(19-24)18-22-12-14-25(15-13-22)35(37,38)39;/h6,8-9,12-15,19,26-30H,4-5,7,10-11,16-18,20-21,40H2,1-3H3,(H,41,43);1H/t26-,27-,28-,29+,30-,34-;/m0./s1
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0.220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12871
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(4-hydrox...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2[nH]c(=O)n(-c3ccc(cc3)-c3ccccc3CN3CCC(O)CC3)c(=O)c12)C(F)(F)F
Show InChI InChI=1S/C31H26F3N7O4/c32-31(33,34)27-25-26(41(37-27)20-9-10-24-23(15-20)28(35)38-45-24)29(43)40(30(44)36-25)19-7-5-17(6-8-19)22-4-2-1-3-18(22)16-39-13-11-21(42)12-14-39/h1-10,15,21,42H,11-14,16H2,(H2,35,38)(H,36,44)
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0.220 -54.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 5176-82 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.002
BindingDB Entry DOI: 10.7270/Q29K48GC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288629
PNG
((S)-1-[3-(2-Bromo-benzyl)-benzoyl]-pyrrolidine-2-c...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2Br)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C34H45BBrN3O4.ClH/c1-33(2)25-20-28(33)34(3)29(21-25)42-35(43-34)30(15-6-7-16-37)38-31(40)27-14-9-17-39(27)32(41)24-12-8-10-22(19-24)18-23-11-4-5-13-26(23)36;/h4-5,8,10-13,19,25,27-30H,6-7,9,14-18,20-21,37H2,1-3H3,(H,38,40);1H/t25-,27-,28-,29+,30-,34-;/m0./s1
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0.230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288414
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O
Show InChI InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
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Article
0.240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288620
PNG
(Boropeptide | CHEMBL3038261)
Show SMILES Cl.CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O
Show InChI InChI=1S/C21H33BN4O5.ClH/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23;/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28);1H/t17-,18+,19+;/m1./s1
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0.240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288637
PNG
((S)-1-[3-(2-Methyl-benzyl)-benzoyl]-pyrrolidine-2-...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2C)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H48BN3O4.ClH/c1-23-11-5-6-13-25(23)19-24-12-9-14-26(20-24)33(41)39-18-10-15-28(39)32(40)38-31(16-7-8-17-37)36-42-30-22-27-21-29(34(27,2)3)35(30,4)43-36;/h5-6,9,11-14,20,27-31H,7-8,10,15-19,21-22,37H2,1-4H3,(H,38,40);1H/t27-,28-,29-,30+,31-,35-;/m0./s1
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0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12687
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethyl...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)N1CNc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H24F3N7O2/c1-36(2)14-17-5-3-4-6-20(17)16-7-9-18(10-8-16)37-15-33-23-24(27(37)39)38(34-25(23)28(29,30)31)19-11-12-22-21(13-19)26(32)35-40-22/h3-13,33H,14-15H2,1-2H3,(H2,32,35)
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PubMed
0.25 -54.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 5176-82 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.002
BindingDB Entry DOI: 10.7270/Q29K48GC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288630
PNG
((S)-1-(2-Phenoxy-benzoyl)-pyrrolidine-2-carboxylic...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Oc1ccccc1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C33H44BN3O5.ClH/c1-32(2)22-20-27(32)33(3)28(21-22)41-34(42-33)29(17-9-10-18-35)36-30(38)25-15-11-19-37(25)31(39)24-14-7-8-16-26(24)40-23-12-5-4-6-13-23;/h4-8,12-14,16,22,25,27-29H,9-11,15,17-21,35H2,1-3H3,(H,36,38);1H/t22-,25-,27-,28+,29-,33-;/m0./s1
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0.270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12860
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethyl...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)-n1c(C)nc2c(C)nn(-c3ccc4onc(N)c4c3)c2c1=O
Show InChI InChI=1S/C29H27N7O2/c1-17-26-27(36(32-17)22-13-14-25-24(15-22)28(30)33-38-25)29(37)35(18(2)31-26)21-11-9-19(10-12-21)23-8-6-5-7-20(23)16-34(3)4/h5-15H,16H2,1-4H3,(H2,30,33)
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0.270 -54.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 5176-82 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.002
BindingDB Entry DOI: 10.7270/Q29K48GC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069933
PNG
(Boropeptide analogue | CHEMBL102916)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H38BN3O4/c1-20-16-21(2)18-23(17-20)13-15-30(26(32)12-11-22-8-4-3-5-9-22)19-25(31)29-24(27(33)34)10-6-7-14-28/h3-5,8-9,16-18,24,33-34H,6-7,10-15,19,28H2,1-2H3,(H,29,31)
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0.280n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096102
PNG
(4-Bromo-1-(3-carbamimidoyl-phenyl)-1H-pyrrole-2-ca...)
Show SMILES NC(=N)c1cccc(c1)-n1cc(Br)cc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H20BrN5O3S/c25-17-13-21(30(14-17)19-5-3-4-16(12-19)23(26)27)24(31)29-18-10-8-15(9-11-18)20-6-1-2-7-22(20)34(28,32)33/h1-14H,(H3,26,27)(H,29,31)(H2,28,32,33)
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0.290n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288636
PNG
((S)-1-(2-Benzyl-benzoyl)-pyrrolidine-2-carboxylic ...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cc1ccccc1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C34H46BN3O4.ClH/c1-33(2)25-21-28(33)34(3)29(22-25)41-35(42-34)30(17-9-10-18-36)37-31(39)27-16-11-19-38(27)32(40)26-15-8-7-14-24(26)20-23-12-5-4-6-13-23;/h4-8,12-15,25,27-30H,9-11,16-22,36H2,1-3H3,(H,37,39);1H/t25-,27-,28-,29+,30-,34-;/m0./s1
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0.290n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50130561
PNG
((R)-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dime...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C28H39N3O2/c1-19(2)26(30-27(33)25-14-21-8-5-6-9-22(21)16-29-25)18-31-13-12-28(4,20(3)17-31)23-10-7-11-24(32)15-23/h5-11,15,19-20,25-26,29,32H,12-14,16-18H2,1-4H3,(H,30,33)/t20-,25+,26+,28+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069935
PNG
(Boropeptide analogue | CHEMBL320213)
Show SMILES Cc1cc(C)cc(c1)C(C)(C)CN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H42BN5O4/c1-20-15-21(2)17-23(16-20)28(3,4)19-34(26(36)13-12-22-9-6-5-7-10-22)18-25(35)33-24(29(37)38)11-8-14-32-27(30)31/h5-7,9-10,15-17,24,37-38H,8,11-14,18-19H2,1-4H3,(H,33,35)(H4,30,31,32)
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0.300n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against rabbit factor Xa


J Med Chem 44: 566-78 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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