Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50032986 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)) | BDBM50337452
(2-(4-chloro-2-((2-(6-methyl-2-oxo-3-(2-(pyridin-2-...)Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1 Show InChI InChI=1S/C26H29ClN6O4/c1-17-13-31-25(29-11-9-20-4-2-3-10-28-20)26(36)33(17)15-23(34)30-14-18-12-19(27)5-8-22(18)37-16-24(35)32-21-6-7-21/h2-5,8,10,12-13,21H,6-7,9,11,14-16H2,1H3,(H,29,31)(H,30,34)(H,32,35) | PDB
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| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337453
(2-(4-chloro-2-((2-(6-methyl-2-oxo-3-(2-(pyridin-2-...)Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CCCNC1 Show InChI InChI=1S/C28H34ClN7O4/c1-19-14-34-27(32-12-9-22-5-2-3-11-31-22)28(39)36(19)17-25(37)33-15-20-13-21(29)7-8-24(20)40-18-26(38)35-23-6-4-10-30-16-23/h2-3,5,7-8,11,13-14,23,30H,4,6,9-10,12,15-18H2,1H3,(H,32,34)(H,33,37)(H,35,38) | PDB
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| 0.125 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337470
(2-(2-(5-chloro-4-(2-(5-chloro-2-(2,2,2-trifluoroet...)Show SMILES [O-][n+]1ccccc1CCNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2OCC(F)(F)F)c1=O Show InChI InChI=1S/C22H20Cl2F3N5O4/c23-15-4-5-17(36-13-22(25,26)27)14(9-15)10-29-19(33)12-31-18(24)11-30-20(21(31)34)28-7-6-16-3-1-2-8-32(16)35/h1-5,8-9,11H,6-7,10,12-13H2,(H,28,30)(H,29,33) | PDB
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| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337461
(CHEMBL1682756 | N-(5-chloro-2-(2,2,2-trifluoroetho...)Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(F)(F)F Show InChI InChI=1S/C23H23ClF3N5O3/c1-15-11-31-21(29-9-7-18-4-2-3-8-28-18)22(34)32(15)13-20(33)30-12-16-10-17(24)5-6-19(16)35-14-23(25,26)27/h2-6,8,10-11H,7,9,12-14H2,1H3,(H,29,31)(H,30,33) | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50066333
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1 Show InChI InChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1 | PDB
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| 0.610 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337454
(CHEMBL1682693 | N-(2,5-dichlorobenzyl)-2-(6-methyl...)Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1Cl Show InChI InChI=1S/C21H21Cl2N5O2/c1-14-11-27-20(25-9-7-17-4-2-3-8-24-17)21(30)28(14)13-19(29)26-12-15-10-16(22)5-6-18(15)23/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,25,27)(H,26,29) | PDB
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| 0.75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337468
(2-(2-(5-chloro-4-(2-(2,5-dichlorobenzylamino)-2-ox...)Show SMILES [O-][n+]1ccccc1CCNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2Cl)c1=O Show InChI InChI=1S/C20H18Cl3N5O3/c21-14-4-5-16(22)13(9-14)10-25-18(29)12-27-17(23)11-26-19(20(27)30)24-7-6-15-3-1-2-8-28(15)31/h1-5,8-9,11H,6-7,10,12H2,(H,24,26)(H,25,29) | PDB
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| 0.760 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337467
(2-(2-(5-chloro-4-(2-(5-chloro-2-methylbenzylamino)...)Show SMILES Cc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O Show InChI InChI=1S/C21H21Cl2N5O3/c1-14-5-6-16(22)10-15(14)11-25-19(29)13-27-18(23)12-26-20(21(27)30)24-8-7-17-4-2-3-9-28(17)31/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,24,26)(H,25,29) | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337466
(2-(2-(5-chloro-4-(2-(2-cyano-5-methoxybenzylamino)...)Show SMILES COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3cccc[n+]3[O-])c2=O)c1 Show InChI InChI=1S/C22H21ClN6O4/c1-33-18-6-5-15(11-24)16(10-18)12-26-20(30)14-28-19(23)13-27-21(22(28)31)25-8-7-17-4-2-3-9-29(17)32/h2-6,9-10,13H,7-8,12,14H2,1H3,(H,25,27)(H,26,30) | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337458
(CHEMBL1682697 | N-(5-chloro-2-methylbenzyl)-2-(6-m...)Show SMILES Cc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O Show InChI InChI=1S/C22H24ClN5O2/c1-15-6-7-18(23)11-17(15)13-26-20(29)14-28-16(2)12-27-21(22(28)30)25-10-8-19-5-3-4-9-24-19/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,25,27)(H,26,29) | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337460
(CHEMBL1682699 | N-(2-cyano-5-methylbenzyl)-2-(6-me...)Show SMILES Cc1ccc(C#N)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1 Show InChI InChI=1S/C23H24N6O2/c1-16-6-7-18(12-24)19(11-16)14-27-21(30)15-29-17(2)13-28-22(23(29)31)26-10-8-20-5-3-4-9-25-20/h3-7,9,11,13H,8,10,14-15H2,1-2H3,(H,26,28)(H,27,30) | PDB
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337462
(CHEMBL1682757 | N-(5-methyl-2-(2,2,2-trifluoroetho...)Show SMILES Cc1ccc(OCC(F)(F)F)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1 Show InChI InChI=1S/C24H26F3N5O3/c1-16-6-7-20(35-15-24(25,26)27)18(11-16)13-30-21(33)14-32-17(2)12-31-22(23(32)34)29-10-8-19-5-3-4-9-28-19/h3-7,9,11-12H,8,10,13-15H2,1-2H3,(H,29,31)(H,30,33) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337471
(2-(6-chloro-2-oxo-3-(2-(pyridin-2-yl)ethylamino)py...)Show SMILES COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3ccccn3)c2=O)c1 Show InChI InChI=1S/C22H21ClN6O3/c1-32-18-6-5-15(11-24)16(10-18)12-27-20(30)14-29-19(23)13-28-21(22(29)31)26-9-7-17-4-2-3-8-25-17/h2-6,8,10,13H,7,9,12,14H2,1H3,(H,26,28)(H,27,30) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337459
(CHEMBL1682698 | N-(2-cyano-5-methoxybenzyl)-2-(6-m...)Show SMILES COc1ccc(C#N)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1 Show InChI InChI=1S/C23H24N6O3/c1-16-13-28-22(26-10-8-19-5-3-4-9-25-19)23(31)29(16)15-21(30)27-14-18-11-20(32-2)7-6-17(18)12-24/h3-7,9,11,13H,8,10,14-15H2,1-2H3,(H,26,28)(H,27,30) | PDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337465
((+/-)-N-(2-cyano-5-methoxybenzyl)-2-(6-methyl-2-ox...)Show SMILES COc1ccc(C#N)c(CNC(=O)Cn2c(C)cnc(NCCC3CCCCN3)c2=O)c1 Show InChI InChI=1S/C23H30N6O3/c1-16-13-28-22(26-10-8-19-5-3-4-9-25-19)23(31)29(16)15-21(30)27-14-18-11-20(32-2)7-6-17(18)12-24/h6-7,11,13,19,25H,3-5,8-10,14-15H2,1-2H3,(H,26,28)(H,27,30) | PDB
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| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337469
(2-(2-(5-chloro-4-(2-(5-chloro-2-methoxybenzylamino...)Show SMILES COc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O Show InChI InChI=1S/C21H21Cl2N5O4/c1-32-17-6-5-15(22)10-14(17)11-25-19(29)13-27-18(23)12-26-20(21(27)30)24-8-7-16-4-2-3-9-28(16)31/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,24,26)(H,25,29) | PDB
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| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337456
(CHEMBL1682695 | N-(5-chloro-2-methoxybenzyl)-2-(6-...)Show SMILES COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O Show InChI InChI=1S/C22H24ClN5O3/c1-15-12-27-21(25-10-8-18-5-3-4-9-24-18)22(30)28(15)14-20(29)26-13-16-11-17(23)6-7-19(16)31-2/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,25,27)(H,26,29) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337464
((+/-)-N-(5-chloro-2-methylbenzyl)-2-(6-methyl-2-ox...)Show SMILES Cc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCC2CCCCN2)c1=O Show InChI InChI=1S/C22H30ClN5O2/c1-15-6-7-18(23)11-17(15)13-26-20(29)14-28-16(2)12-27-21(22(28)30)25-10-8-19-5-3-4-9-24-19/h6-7,11-12,19,24H,3-5,8-10,13-14H2,1-2H3,(H,25,27)(H,26,29) | PDB
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337455
(CHEMBL1682694 | N-(3-chlorobenzyl)-2-(6-methyl-2-o...)Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cccc(Cl)c1 Show InChI InChI=1S/C21H22ClN5O2/c1-15-12-26-20(24-10-8-18-7-2-3-9-23-18)21(29)27(15)14-19(28)25-13-16-5-4-6-17(22)11-16/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,24,26)(H,25,28) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337463
((+/-)-N-(5-chloro-2-methoxybenzyl)-2-(6-methyl-2-o...)Show SMILES COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCC2CCCCN2)c1=O Show InChI InChI=1S/C22H30ClN5O3/c1-15-12-27-21(25-10-8-18-5-3-4-9-24-18)22(30)28(15)14-20(29)26-13-16-11-17(23)6-7-19(16)31-2/h6-7,11-12,18,24H,3-5,8-10,13-14H2,1-2H3,(H,25,27)(H,26,29) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337457
(CHEMBL1682696 | N-(2-methoxy-5-methylbenzyl)-2-(6-...)Show SMILES COc1ccc(C)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O Show InChI InChI=1S/C23H27N5O3/c1-16-7-8-20(31-3)18(12-16)14-26-21(29)15-28-17(2)13-27-22(23(28)30)25-11-9-19-6-4-5-10-24-19/h4-8,10,12-13H,9,11,14-15H2,1-3H3,(H,25,27)(H,26,29) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 21: 1532-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2 |
More data for this
Ligand-Target Pair | |
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