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Articleid 50030088

Compile data set for download or QSAR
Found 15 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
Prothrombin


(Homo sapiens (Human))
BDBM50291004
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C24H42N6O6/c1-4-8-15(9-5-2)20(32)28-17(14-19(31)36-3)23(35)29-12-7-11-18(29)21(33)27-16-10-6-13-30(22(16)34)24(25)26/h15-18,22,34H,4-14H2,1-3H3,(H3,25,26)(H,27,33)(H,28,32)/t16-,17-,18?,22?/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme thrombin (FIIa) by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50291004
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C24H42N6O6/c1-4-8-15(9-5-2)20(32)28-17(14-19(31)36-3)23(35)29-12-7-11-18(29)21(33)27-16-10-6-13-30(22(16)34)24(25)26/h15-18,22,34H,4-14H2,1-3H3,(H3,25,26)(H,27,33)(H,28,32)/t16-,17-,18?,22?/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme human trypsin by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50291006
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C23H34N6O7S/c1-36-19(30)13-17(27-37(34,35)14-15-7-3-2-4-8-15)22(33)28-11-6-10-18(28)20(31)26-16-9-5-12-29(21(16)32)23(24)25/h2-4,7-8,16-18,21,27,32H,5-6,9-14H2,1H3,(H3,24,25)(H,26,31)/t16-,17-,18?,21?/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme human trypsin by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50291006
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C23H34N6O7S/c1-36-19(30)13-17(27-37(34,35)14-15-7-3-2-4-8-15)22(33)28-11-6-10-18(28)20(31)26-16-9-5-12-29(21(16)32)23(24)25/h2-4,7-8,16-18,21,27,32H,5-6,9-14H2,1H3,(H3,24,25)(H,26,31)/t16-,17-,18?,21?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme thrombin (FIIa) by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071693
PNG
(CHEMBL38927 | CVS-1578 | N-((S)-1-Carbamimidoyl-2-...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C20H30N6O5S/c21-20(22)26-11-5-8-15(19(26)29)23-17(27)12-25-10-4-9-16(18(25)28)24-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-16,19,24,29H,4-5,8-13H2,(H3,21,22)(H,23,27)/t15-,16-,19?/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme thrombin (FIIa) by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50291005
PNG
(5-Oxo-6-phenylmethanesulfonylamino-hexahydro-thiaz...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O
Show InChI InChI=1S/C21H30N6O5S2/c22-21(23)26-10-4-7-14(19(26)29)24-18(28)16-11-33-17-9-8-15(20(30)27(16)17)25-34(31,32)12-13-5-2-1-3-6-13/h1-3,5-6,14-17,19,25,29H,4,7-12H2,(H3,22,23)(H,24,28)/t14-,15-,16?,17-,19?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme human trypsin by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50291006
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C23H34N6O7S/c1-36-19(30)13-17(27-37(34,35)14-15-7-3-2-4-8-15)22(33)28-11-6-10-18(28)20(31)26-16-9-5-12-29(21(16)32)23(24)25/h2-4,7-8,16-18,21,27,32H,5-6,9-14H2,1H3,(H3,24,25)(H,26,31)/t16-,17-,18?,21?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme plasmin by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50291005
PNG
(5-Oxo-6-phenylmethanesulfonylamino-hexahydro-thiaz...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O
Show InChI InChI=1S/C21H30N6O5S2/c22-21(23)26-10-4-7-14(19(26)29)24-18(28)16-11-33-17-9-8-15(20(30)27(16)17)25-34(31,32)12-13-5-2-1-3-6-13/h1-3,5-6,14-17,19,25,29H,4,7-12H2,(H3,22,23)(H,24,28)/t14-,15-,16?,17-,19?/m0/s1
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme thrombin (FIIa) by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50291006
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C23H34N6O7S/c1-36-19(30)13-17(27-37(34,35)14-15-7-3-2-4-8-15)22(33)28-11-6-10-18(28)20(31)26-16-9-5-12-29(21(16)32)23(24)25/h2-4,7-8,16-18,21,27,32H,5-6,9-14H2,1H3,(H3,24,25)(H,26,31)/t16-,17-,18?,21?/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit Coagulation factor X by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50291004
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C24H42N6O6/c1-4-8-15(9-5-2)20(32)28-17(14-19(31)36-3)23(35)29-12-7-11-18(29)21(33)27-16-10-6-13-30(22(16)34)24(25)26/h15-18,22,34H,4-14H2,1-3H3,(H3,25,26)(H,27,33)(H,28,32)/t16-,17-,18?,22?/m0/s1
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n/an/a 290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit Coagulation factor X by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50291004
PNG
(4-[2-(1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarb...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C24H42N6O6/c1-4-8-15(9-5-2)20(32)28-17(14-19(31)36-3)23(35)29-12-7-11-18(29)21(33)27-16-10-6-13-30(22(16)34)24(25)26/h15-18,22,34H,4-14H2,1-3H3,(H3,25,26)(H,27,33)(H,28,32)/t16-,17-,18?,22?/m0/s1
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n/an/a 315n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme plasmin by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50071693
PNG
(CHEMBL38927 | CVS-1578 | N-((S)-1-Carbamimidoyl-2-...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C20H30N6O5S/c21-20(22)26-11-5-8-15(19(26)29)23-17(27)12-25-10-4-9-16(18(25)28)24-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-16,19,24,29H,4-5,8-13H2,(H3,21,22)(H,23,27)/t15-,16-,19?/m0/s1
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n/an/a 791n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme human trypsin by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50291005
PNG
(5-Oxo-6-phenylmethanesulfonylamino-hexahydro-thiaz...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O
Show InChI InChI=1S/C21H30N6O5S2/c22-21(23)26-10-4-7-14(19(26)29)24-18(28)16-11-33-17-9-8-15(20(30)27(16)17)25-34(31,32)12-13-5-2-1-3-6-13/h1-3,5-6,14-17,19,25,29H,4,7-12H2,(H3,22,23)(H,24,28)/t14-,15-,16?,17-,19?/m0/s1
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n/an/a 923n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit human serine protease enzyme plasmin by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50291005
PNG
(5-Oxo-6-phenylmethanesulfonylamino-hexahydro-thiaz...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O
Show InChI InChI=1S/C21H30N6O5S2/c22-21(23)26-10-4-7-14(19(26)29)24-18(28)16-11-33-17-9-8-15(20(30)27(16)17)25-34(31,32)12-13-5-2-1-3-6-13/h1-3,5-6,14-17,19,25,29H,4,7-12H2,(H3,22,23)(H,24,28)/t14-,15-,16?,17-,19?/m0/s1
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n/an/a>2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit Coagulation factor X by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50071693
PNG
(CHEMBL38927 | CVS-1578 | N-((S)-1-Carbamimidoyl-2-...)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C20H30N6O5S/c21-20(22)26-11-5-8-15(19(26)29)23-17(27)12-25-10-4-9-16(18(25)28)24-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-16,19,24,29H,4-5,8-13H2,(H3,21,22)(H,23,27)/t15-,16-,19?/m0/s1
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n/an/a>2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory concentration required to inhibit Coagulation factor X by 50%


Bioorg Med Chem Lett 7: 331-336 (1997)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%