Found 16 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Prothrombin
(Homo sapiens (Human)) | BDBM50210424
((2S,3aS,7aS)-1-[3-chloro-2-((S)-(2S,3R)-2-hydroxy-...)Show SMILES CC(C)[C@H](Cl)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C32H42ClN5O4/c1-19(2)27(33)28(37-31(41)26(39)16-20-8-4-3-5-9-20)32(42)38-24-11-7-6-10-23(24)17-25(38)30(40)36-18-21-12-14-22(15-13-21)29(34)35/h3-5,8-9,12-15,19,23-28,39H,6-7,10-11,16-18H2,1-2H3,(H3,34,35)(H,36,40)(H,37,41)/t23-,24-,25-,26+,27-,28+/m0/s1 | PDB
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| CHEMBL
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| Article
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| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210431
((2S,3aS,7aS)-1-[2-((R)-(2S,3R)-2-hydroxy-3-phenyl-...)Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C32H43N5O4/c1-3-20(2)28(36-31(40)27(38)17-21-9-5-4-6-10-21)32(41)37-25-12-8-7-11-24(25)18-26(37)30(39)35-19-22-13-15-23(16-14-22)29(33)34/h4-6,9-10,13-16,20,24-28,38H,3,7-8,11-12,17-19H2,1-2H3,(H3,33,34)(H,35,39)(H,36,40)/t20-,24-,25-,26-,27+,28+/m0/s1 | PDB
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| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210427
((2S,3aS,7aS)-1-[2-cyclohexyl-2-((R)-2-hydroxy-3-ph...)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C(NC(=O)[C@H](O)Cc2ccccc2)C2CCCCC2)cc1 |w:22.24| Show InChI InChI=1S/C34H45N5O4/c35-31(36)25-17-15-23(16-18-25)21-37-32(41)28-20-26-13-7-8-14-27(26)39(28)34(43)30(24-11-5-2-6-12-24)38-33(42)29(40)19-22-9-3-1-4-10-22/h1,3-4,9-10,15-18,24,26-30,40H,2,5-8,11-14,19-21H2,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-,28-,29+,30?/m0/s1 | PDB
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| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210435
((S)-1-[(2R,3R)-2-((R)-2-hydroxy-3-phenyl-propionyl...)Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H37N5O4/c1-3-18(2)24(32-27(36)23(34)16-19-8-5-4-6-9-19)28(37)33-15-7-10-22(33)26(35)31-17-20-11-13-21(14-12-20)25(29)30/h4-6,8-9,11-14,18,22-24,34H,3,7,10,15-17H2,1-2H3,(H3,29,30)(H,31,35)(H,32,36)/t18-,22+,23-,24-/m1/s1 | PDB
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210428
((2S,3aR,5S,6S,7aS)-1-{(S)-3-chloro-2-[(S)-3-hydrox...)Show SMILES CO[C@H](CO)C(=O)N[C@H]([C@@H](Cl)C(C)C)C(=O)N1[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N |t:34| Show InChI InChI=1S/C26H43ClN6O7/c1-13(2)21(27)22(31-24(38)20(12-34)40-3)25(39)33-16-10-19(36)18(35)9-15(16)8-17(33)23(37)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-36H,4,6-12H2,1-3H3,(H3,28,29)(H,30,37)(H,31,38)/t15-,16+,17+,18+,19+,20-,21+,22-/m1/s1 | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210423
((2S,3aS,7aS)-1-[(S)-2-((R)-2-hydroxy-propionylamin...)Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](C)O)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C26H39N5O4/c1-4-15(2)22(30-24(33)16(3)32)26(35)31-20-8-6-5-7-19(20)13-21(31)25(34)29-14-17-9-11-18(12-10-17)23(27)28/h9-12,15-16,19-22,32H,4-8,13-14H2,1-3H3,(H3,27,28)(H,29,34)(H,30,33)/t15-,16+,19-,20-,21-,22+/m0/s1 | PDB
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| n/a | n/a | 53 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210432
((2S,3aS,7aS)-1-[(R)-2-((R)-2-hydroxy-3-phenyl-prop...)Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C32H43N5O4/c1-20(2)16-25(36-31(40)28(38)17-21-8-4-3-5-9-21)32(41)37-26-11-7-6-10-24(26)18-27(37)30(39)35-19-22-12-14-23(15-13-22)29(33)34/h3-5,8-9,12-15,20,24-28,38H,6-7,10-11,16-19H2,1-2H3,(H3,33,34)(H,35,39)(H,36,40)/t24-,25+,26-,27-,28+/m0/s1 | PDB
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| n/a | n/a | 97 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210425
((2S,3aS,7aS)-1-((S)-2-(R)-amino-3-methyl-pentanoyl...)Show SMILES CC[C@H](C)[C@@H](N)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C23H35N5O2/c1-3-14(2)20(24)23(30)28-18-7-5-4-6-17(18)12-19(28)22(29)27-13-15-8-10-16(11-9-15)21(25)26/h8-11,14,17-20H,3-7,12-13,24H2,1-2H3,(H3,25,26)(H,27,29)/t14-,17-,18-,19-,20+/m0/s1 | PDB
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| n/a | n/a | 101 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210429
((2S,3aS,7aS)-1-[(R)-2-((R)-2-hydroxy-3-phenyl-prop...)Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N |t:36| Show InChI InChI=1S/C31H46N6O4/c1-20(2)16-24(35-29(40)27(38)17-21-8-4-3-5-9-21)30(41)37-25-11-7-6-10-23(25)18-26(37)28(39)34-14-12-22-13-15-36(19-22)31(32)33/h3-5,8-9,13,20,23-27,38H,6-7,10-12,14-19H2,1-2H3,(H3,32,33)(H,34,39)(H,35,40)/t23-,24+,25-,26-,27+/m0/s1 | PDB
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| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210433
(CHEMBL397123 | {(S)-1-[(2S,3aS,7aS)-2-(4-carbamimi...)Show SMILES CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H43N5O4/c1-6-17(2)23(32-27(36)37-28(3,4)5)26(35)33-21-10-8-7-9-20(21)15-22(33)25(34)31-16-18-11-13-19(14-12-18)24(29)30/h11-14,17,20-23H,6-10,15-16H2,1-5H3,(H3,29,30)(H,31,34)(H,32,36)/t17-,20-,21-,22-,23+/m0/s1 | PDB
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PC sid
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| n/a | n/a | 171 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210426
((2S,3aS,6R,7aS)-6-hydroxy-1-[(R)-2-((R)-2-hydroxy-...)Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N |t:37| Show InChI InChI=1S/C31H46N6O5/c1-19(2)14-24(35-29(41)27(39)15-20-6-4-3-5-7-20)30(42)37-25-17-23(38)9-8-22(25)16-26(37)28(40)34-12-10-21-11-13-36(18-21)31(32)33/h3-7,11,19,22-27,38-39H,8-10,12-18H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)/t22-,23+,24+,25-,26-,27+/m0/s1 | PDB
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| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210430
((2S,3aS,6R,7aS)-1-[3-chloro-2-((S)-(2S,3R)-2-hydro...)Show SMILES [#6]-[#6](-[#6])-[#6@H](Cl)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#8])-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6@H]-2-[#6]-[#6@H](-[#8])-[#6]-[#6]-[#6@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C29H45ClN6O5/c1-17(2)24(30)25(35-27(40)23(38)14-18-8-4-3-5-9-18)28(41)36-21-16-20(37)11-10-19(21)15-22(36)26(39)33-12-6-7-13-34-29(31)32/h3-5,8-9,17,19-25,37-38H,6-7,10-16H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)/t19-,20+,21-,22-,23+,24-,25+/m0/s1 | PDB
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| n/a | n/a | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210436
((2S,3aS,7aS)-1-[(S)-3-methyl-2-((R)-3-phenyl-propi...)Show SMILES CC[C@H](C)[C@@H](NC(=O)CCc1ccccc1)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C32H43N5O3/c1-3-21(2)29(36-28(38)18-15-22-9-5-4-6-10-22)32(40)37-26-12-8-7-11-25(26)19-27(37)31(39)35-20-23-13-16-24(17-14-23)30(33)34/h4-6,9-10,13-14,16-17,21,25-27,29H,3,7-8,11-12,15,18-20H2,1-2H3,(H3,33,34)(H,35,39)(H,36,38)/t21-,25-,26-,27-,29+/m0/s1 | PDB
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| n/a | n/a | 334 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210434
((2S,3aS,7aS)-1-[(S)-2-((R)-acetylamino)-3-methyl-p...)Show SMILES CC[C@H](C)[C@@H](NC(C)=O)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C25H37N5O3/c1-4-15(2)22(29-16(3)31)25(33)30-20-8-6-5-7-19(20)13-21(30)24(32)28-14-17-9-11-18(12-10-17)23(26)27/h9-12,15,19-22H,4-8,13-14H2,1-3H3,(H3,26,27)(H,28,32)(H,29,31)/t15-,19-,20-,21-,22+/m0/s1 | PDB
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| n/a | n/a | 786 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210437
((2S,3aS,7aS)-1-[(R)-2-((R)-2-hydroxy-3-phenyl-prop...)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#8])-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6@@H](-[#6]-[#6@@H]-2-[#6]-[#6]-[#6]-[#6]-[#6@H]-1-2)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C29H46N6O4/c1-19(2)16-22(34-27(38)25(36)17-20-10-4-3-5-11-20)28(39)35-23-13-7-6-12-21(23)18-24(35)26(37)32-14-8-9-15-33-29(30)31/h3-5,10-11,19,21-25,36H,6-9,12-18H2,1-2H3,(H,32,37)(H,34,38)(H4,30,31,33)/t21-,22+,23-,24-,25+/m0/s1 | PDB
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| CHEMBL
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| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50210438
((2S,3aS,6R,7aS)-6-hydroxy-1-[(R)-2-((R)-2-hydroxy-...)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#8])-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6@H]-2-[#6]-[#6@H](-[#8])-[#6]-[#6]-[#6@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C29H46N6O5/c1-18(2)14-22(34-27(39)25(37)15-19-8-4-3-5-9-19)28(40)35-23-17-21(36)11-10-20(23)16-24(35)26(38)32-12-6-7-13-33-29(30)31/h3-5,8-9,18,20-25,36-37H,6-7,10-17H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)/t20-,21+,22+,23-,24-,25+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Université de Montréal
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 17: 3480-5 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.075
BindingDB Entry DOI: 10.7270/Q25M65FJ |
More data for this
Ligand-Target Pair | |
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