Found 28 hits Enz. Inhib. hit(s) with all data for entry = 50036699 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)) | BDBM50454822
(CHEMBL2062141 | L-370518)Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)| Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1 | PDB
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| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards thrombin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50057828
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)| Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards thrombin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50164268
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,4.4,wD:1.0,(9.04,3.54,;7.74,2.72,;6.37,3.44,;5.07,2.63,;5.13,1.09,;3.83,.27,;2.46,.99,;1.17,.16,;1.22,-1.38,;-.2,.88,;.28,2.35,;-.97,3.26,;-2.21,2.35,;-1.74,.88,;-2.49,-.45,;-1.72,-1.78,;-4.03,-.45,;-3.28,-1.78,;-4.41,1.06,;-3.65,2.42,;-4.44,3.73,;-5.98,3.71,;-6.74,2.35,;-5.96,1.04,;-6.48,-.54,;-7.82,-1.31,;-7.85,-2.85,;-6.52,-3.64,;-5.17,-2.88,;-5.15,-1.34,;6.49,.37,;7.79,1.18,)| Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17-,18-,23-/m0/s1 | 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
Binding affinity towards thrombin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062634
((S)-1-[3-(4-Hydroxy-phenyl)-2-phenyl-propionyl]-py...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccc(O)cc2)c2ccccc2)CC1 |wU:9.8,(13.42,-3.24,;12.86,-4.67,;11.67,-6,;12.95,-7.56,;12.95,-9.1,;13.36,-10.6,;12.74,-11.99,;11.2,-12.16,;10.57,-13.57,;10.31,-10.92,;10.78,-9.45,;9.54,-8.54,;8.29,-9.45,;8.77,-10.92,;7.86,-12.16,;8.47,-13.57,;6.33,-11.99,;5.7,-10.6,;4.16,-10.43,;3.27,-11.68,;1.73,-11.52,;1.1,-10.11,;-.42,-9.94,;2.01,-8.87,;3.54,-9.03,;5.42,-13.25,;3.89,-13.08,;2.99,-14.33,;3.61,-15.73,;5.14,-15.89,;6.05,-14.65,;14.14,-7.77,;12.83,-6.12,)| Show InChI InChI=1S/C27H35N3O3/c28-22-12-8-20(9-13-22)18-29-26(32)25-7-4-16-30(25)27(33)24(21-5-2-1-3-6-21)17-19-10-14-23(31)15-11-19/h1-3,5-6,10-11,14-15,20,22,24-25,31H,4,7-9,12-13,16-18,28H2,(H,29,32)/t20?,22?,24?,25-/m0/s1 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards thrombin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062623
((S)-1-[2-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-ac...)Show SMILES COc1cc(ccc1O)C(O)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:17.19,(10.89,-2.92,;9.36,-2.86,;8.54,-4.14,;9.45,-5.36,;8.84,-6.78,;7.33,-6.96,;6.4,-5.72,;7.03,-4.3,;6.1,-3.05,;9.77,-8.01,;8.86,-9.24,;11.28,-8.17,;11.91,-9.57,;12.19,-6.93,;11.72,-5.47,;12.95,-4.57,;14.21,-5.47,;13.72,-6.93,;14.63,-8.17,;14,-9.57,;16.16,-8.01,;16.77,-6.61,;16.37,-5.12,;17.56,-3.8,;16.26,-2.15,;16.28,-.71,;16.84,.74,;15.09,-2.03,;16.37,-3.59,)| Show InChI InChI=1S/C21H31N3O5/c1-29-18-11-14(6-9-17(18)25)19(26)21(28)24-10-2-3-16(24)20(27)23-12-13-4-7-15(22)8-5-13/h6,9,11,13,15-16,19,25-26H,2-5,7-8,10,12,22H2,1H3,(H,23,27)/t13?,15?,16-,19?/m0/s1 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards thrombin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062628
((S)-1-((S)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:14.16,wD:1.0,(3.03,-10.18,;3.66,-11.59,;2.76,-12.82,;1.22,-12.66,;.33,-13.91,;.94,-15.32,;2.48,-15.48,;3.39,-14.24,;5.18,-11.75,;5.81,-13.15,;6.09,-10.51,;5.62,-9.04,;6.86,-8.14,;8.11,-9.04,;7.63,-10.51,;8.54,-11.75,;7.91,-13.15,;10.07,-11.59,;10.68,-10.19,;10.27,-8.7,;10.27,-7.16,;8.99,-5.6,;10.18,-4.27,;10.75,-2.83,;10.16,-5.72,;11.47,-7.37,)| Show InChI InChI=1S/C20H36N4O2/c21-16-10-8-14(9-11-16)13-23-19(25)17-7-4-12-24(17)20(26)18(22)15-5-2-1-3-6-15/h14-18H,1-13,21-22H2,(H,23,25)/t14?,16?,17-,18-/m0/s1 | PDB
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| 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
Binding affinity towards thrombin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50366827
(CHEMBL125181 | L-371912)Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:16.18,21.22,wD:2.1,24.26,(.43,-4.06,;1.52,-5.16,;3.02,-4.76,;3.15,-3.22,;1.89,-2.34,;2.88,-1.15,;2.33,.28,;.82,.53,;-.16,-.66,;.38,-2.08,;4.42,-5.41,;4.55,-6.95,;5.68,-4.53,;5.69,-2.99,;7.17,-2.53,;8.05,-3.8,;7.12,-5.02,;7.89,-6.35,;7.87,-7.89,;9.38,-5.96,;10.46,-7.04,;11.78,-6.27,;13.32,-6.27,;14.89,-4.99,;16.21,-6.19,;17.54,-5.41,;14.77,-6.16,;13.11,-7.46,)| Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1 | PDB
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| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards thrombin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50062624
((S)-1-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-p...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2COc3ccccc3O2)CC1 |wU:9.8,(15.05,-.52,;14.47,-1.96,;14.44,-3.4,;15.77,-5.05,;14.58,-6.38,;14.98,-7.87,;14.35,-9.26,;12.84,-9.43,;12.21,-10.82,;11.93,-8.19,;12.4,-6.73,;11.16,-5.82,;9.93,-6.73,;10.4,-8.19,;9.49,-9.43,;10.12,-10.82,;7.95,-9.26,;7.33,-7.85,;5.81,-7.68,;4.91,-8.91,;3.4,-8.75,;2.47,-9.98,;3.09,-11.4,;4.63,-11.57,;5.51,-10.33,;7.05,-10.5,;14.56,-4.85,;13.28,-3.29,)| Show InChI InChI=1S/C21H29N3O4/c22-15-9-7-14(8-10-15)12-23-20(25)16-4-3-11-24(16)21(26)19-13-27-17-5-1-2-6-18(17)28-19/h1-2,5-6,14-16,19H,3-4,7-13,22H2,(H,23,25)/t14?,15?,16-,19?/m0/s1 | PDB
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| 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
Binding affinity towards thrombin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50164268
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,4.4,wD:1.0,(9.04,3.54,;7.74,2.72,;6.37,3.44,;5.07,2.63,;5.13,1.09,;3.83,.27,;2.46,.99,;1.17,.16,;1.22,-1.38,;-.2,.88,;.28,2.35,;-.97,3.26,;-2.21,2.35,;-1.74,.88,;-2.49,-.45,;-1.72,-1.78,;-4.03,-.45,;-3.28,-1.78,;-4.41,1.06,;-3.65,2.42,;-4.44,3.73,;-5.98,3.71,;-6.74,2.35,;-5.96,1.04,;-6.48,-.54,;-7.82,-1.31,;-7.85,-2.85,;-6.52,-3.64,;-5.17,-2.88,;-5.15,-1.34,;6.49,.37,;7.79,1.18,)| Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17-,18-,23-/m0/s1 | PDB
MMDB
Reactome pathway
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| 860 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards trypsin was determined |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062628
((S)-1-((S)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:14.16,wD:1.0,(3.03,-10.18,;3.66,-11.59,;2.76,-12.82,;1.22,-12.66,;.33,-13.91,;.94,-15.32,;2.48,-15.48,;3.39,-14.24,;5.18,-11.75,;5.81,-13.15,;6.09,-10.51,;5.62,-9.04,;6.86,-8.14,;8.11,-9.04,;7.63,-10.51,;8.54,-11.75,;7.91,-13.15,;10.07,-11.59,;10.68,-10.19,;10.27,-8.7,;10.27,-7.16,;8.99,-5.6,;10.18,-4.27,;10.75,-2.83,;10.16,-5.72,;11.47,-7.37,)| Show InChI InChI=1S/C20H36N4O2/c21-16-10-8-14(9-11-16)13-23-19(25)17-7-4-12-24(17)20(26)18(22)15-5-2-1-3-6-15/h14-18H,1-13,21-22H2,(H,23,25)/t14?,16?,17-,18-/m0/s1 | PDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50164268
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,4.4,wD:1.0,(9.04,3.54,;7.74,2.72,;6.37,3.44,;5.07,2.63,;5.13,1.09,;3.83,.27,;2.46,.99,;1.17,.16,;1.22,-1.38,;-.2,.88,;.28,2.35,;-.97,3.26,;-2.21,2.35,;-1.74,.88,;-2.49,-.45,;-1.72,-1.78,;-4.03,-.45,;-3.28,-1.78,;-4.41,1.06,;-3.65,2.42,;-4.44,3.73,;-5.98,3.71,;-6.74,2.35,;-5.96,1.04,;-6.48,-.54,;-7.82,-1.31,;-7.85,-2.85,;-6.52,-3.64,;-5.17,-2.88,;-5.15,-1.34,;6.49,.37,;7.79,1.18,)| Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17-,18-,23-/m0/s1 | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062631
((S)-1-(3-Phenyl-heptanoyl)-pyrrolidine-2-carboxyli...)Show SMILES CCCCC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1 |wU:12.13,(-.6,-12.34,;.31,-11.1,;1.84,-11.24,;2.74,-10,;4.27,-10.15,;4.9,-11.56,;6.43,-11.72,;7.05,-13.13,;7.34,-10.47,;6.71,-8.91,;8.11,-8.11,;9.35,-9.01,;8.88,-10.47,;9.77,-11.72,;9.15,-13.13,;11.31,-11.56,;11.93,-10.16,;11.52,-8.67,;12.71,-7.34,;11.41,-5.69,;11.43,-4.24,;11.99,-2.8,;10.24,-5.57,;11.52,-7.13,;5.17,-8.91,;3.83,-8.16,;3.83,-6.6,;5.16,-5.84,;6.49,-6.6,;6.5,-8.13,)| Show InChI InChI=1S/C25H39N3O2/c1-2-3-8-21(20-9-5-4-6-10-20)17-24(29)28-16-7-11-23(28)25(30)27-18-19-12-14-22(26)15-13-19/h4-6,9-10,19,21-23H,2-3,7-8,11-18,26H2,1H3,(H,27,30)/t19?,21?,22?,23-/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50366827
(CHEMBL125181 | L-371912)Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:16.18,21.22,wD:2.1,24.26,(.43,-4.06,;1.52,-5.16,;3.02,-4.76,;3.15,-3.22,;1.89,-2.34,;2.88,-1.15,;2.33,.28,;.82,.53,;-.16,-.66,;.38,-2.08,;4.42,-5.41,;4.55,-6.95,;5.68,-4.53,;5.69,-2.99,;7.17,-2.53,;8.05,-3.8,;7.12,-5.02,;7.89,-6.35,;7.87,-7.89,;9.38,-5.96,;10.46,-7.04,;11.78,-6.27,;13.32,-6.27,;14.89,-4.99,;16.21,-6.19,;17.54,-5.41,;14.77,-6.16,;13.11,-7.46,)| Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50062634
((S)-1-[3-(4-Hydroxy-phenyl)-2-phenyl-propionyl]-py...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccc(O)cc2)c2ccccc2)CC1 |wU:9.8,(13.42,-3.24,;12.86,-4.67,;11.67,-6,;12.95,-7.56,;12.95,-9.1,;13.36,-10.6,;12.74,-11.99,;11.2,-12.16,;10.57,-13.57,;10.31,-10.92,;10.78,-9.45,;9.54,-8.54,;8.29,-9.45,;8.77,-10.92,;7.86,-12.16,;8.47,-13.57,;6.33,-11.99,;5.7,-10.6,;4.16,-10.43,;3.27,-11.68,;1.73,-11.52,;1.1,-10.11,;-.42,-9.94,;2.01,-8.87,;3.54,-9.03,;5.42,-13.25,;3.89,-13.08,;2.99,-14.33,;3.61,-15.73,;5.14,-15.89,;6.05,-14.65,;14.14,-7.77,;12.83,-6.12,)| Show InChI InChI=1S/C27H35N3O3/c28-22-12-8-20(9-13-22)18-29-26(32)25-7-4-16-30(25)27(33)24(21-5-2-1-3-6-21)17-19-10-14-23(31)15-11-19/h1-3,5-6,10-11,14-15,20,22,24-25,31H,4,7-9,12-13,16-18,28H2,(H,29,32)/t20?,22?,24?,25-/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062623
((S)-1-[2-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-ac...)Show SMILES COc1cc(ccc1O)C(O)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:17.19,(10.89,-2.92,;9.36,-2.86,;8.54,-4.14,;9.45,-5.36,;8.84,-6.78,;7.33,-6.96,;6.4,-5.72,;7.03,-4.3,;6.1,-3.05,;9.77,-8.01,;8.86,-9.24,;11.28,-8.17,;11.91,-9.57,;12.19,-6.93,;11.72,-5.47,;12.95,-4.57,;14.21,-5.47,;13.72,-6.93,;14.63,-8.17,;14,-9.57,;16.16,-8.01,;16.77,-6.61,;16.37,-5.12,;17.56,-3.8,;16.26,-2.15,;16.28,-.71,;16.84,.74,;15.09,-2.03,;16.37,-3.59,)| Show InChI InChI=1S/C21H31N3O5/c1-29-18-11-14(6-9-17(18)25)19(26)21(28)24-10-2-3-16(24)20(27)23-12-13-4-7-15(22)8-5-13/h6,9,11,13,15-16,19,25-26H,2-5,7-8,10,12,22H2,1H3,(H,23,27)/t13?,15?,16-,19?/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062637
((S)-1-[2-(3,4,5-Trimethoxy-phenyl)-acetyl]-pyrroli...)Show SMILES COc1cc(CC(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)cc(OC)c1OC |wU:12.13,(-.58,-12.31,;.03,-13.72,;1.57,-13.88,;2.47,-12.65,;4,-12.81,;4.91,-11.57,;6.44,-11.73,;7.05,-13.14,;7.35,-10.48,;6.86,-9.01,;8.12,-8.12,;9.36,-9.01,;8.89,-10.48,;9.78,-11.73,;9.15,-13.14,;11.32,-11.57,;11.94,-10.17,;11.53,-8.68,;11.53,-7.14,;10.25,-5.57,;11.44,-4.24,;11.99,-2.81,;11.41,-5.69,;12.72,-7.35,;4.63,-14.21,;3.72,-15.46,;4.35,-16.87,;3.44,-18.1,;2.19,-15.3,;1.28,-16.54,;-.25,-16.38,)| Show InChI InChI=1S/C23H35N3O5/c1-29-19-11-16(12-20(30-2)22(19)31-3)13-21(27)26-10-4-5-18(26)23(28)25-14-15-6-8-17(24)9-7-15/h11-12,15,17-18H,4-10,13-14,24H2,1-3H3,(H,25,28)/t15?,17?,18-/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062620
((S)-1-(2,3-Diphenyl-propionyl)-pyrrolidine-2-carbo...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccccc2)c2ccccc2)CC1 |wU:9.8,(11.99,-2.8,;11.43,-4.24,;11.41,-5.69,;12.71,-7.34,;11.52,-8.67,;11.93,-10.16,;11.31,-11.56,;9.77,-11.72,;9.14,-13.13,;8.88,-10.47,;9.35,-9,;8.11,-8.11,;6.86,-9,;7.34,-10.47,;6.43,-11.72,;7.05,-13.13,;4.9,-11.56,;4.27,-10.15,;2.73,-10,;1.85,-11.24,;.31,-11.08,;-.32,-9.66,;.59,-8.42,;2.12,-8.58,;3.99,-12.8,;4.62,-14.2,;3.71,-15.45,;2.19,-15.29,;1.57,-13.88,;2.47,-12.64,;11.52,-7.13,;10.24,-5.57,)| Show InChI InChI=1S/C27H35N3O2/c28-23-15-13-21(14-16-23)19-29-26(31)25-12-7-17-30(25)27(32)24(22-10-5-2-6-11-22)18-20-8-3-1-4-9-20/h1-6,8-11,21,23-25H,7,12-19,28H2,(H,29,31)/t21?,23?,24?,25-/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062636
((S)-1-((2R,3S)-1-Methyl-5-oxo-3-pyridin-3-yl-pyrro...)Show SMILES CN1[C@H]([C@@H](CC1=O)c1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:19.22,3.7,wD:2.14,(4.17,-14.2,;3.85,-12.7,;4.9,-11.56,;4.12,-10.21,;2.61,-10.54,;2.45,-12.07,;1.12,-12.84,;4.74,-8.81,;3.83,-7.58,;4.46,-6.17,;6,-6.01,;6.9,-7.25,;6.27,-8.65,;6.43,-11.72,;7.04,-13.12,;7.34,-10.47,;6.86,-9,;8.11,-8.11,;9.35,-9,;8.88,-10.47,;9.77,-11.72,;9.14,-13.12,;11.31,-11.56,;11.93,-10.16,;11.52,-8.67,;12.7,-7.34,;11.4,-5.68,;11.42,-4.24,;11.98,-2.8,;10.24,-5.57,;11.52,-7.13,)| Show InChI InChI=1S/C23H33N5O3/c1-27-20(29)12-18(16-4-2-10-25-14-16)21(27)23(31)28-11-3-5-19(28)22(30)26-13-15-6-8-17(24)9-7-15/h2,4,10,14-15,17-19,21H,3,5-9,11-13,24H2,1H3,(H,26,30)/t15?,17?,18-,19-,21+/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062625
((S)-1-(3-Oxo-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2CC(=O)N3CCc4ccccc4C23)CC1 |wU:9.8,(12.01,-2.81,;11.45,-4.25,;11.43,-5.7,;12.73,-7.36,;11.54,-8.69,;11.96,-10.18,;11.33,-11.58,;9.79,-11.75,;9.16,-13.15,;8.9,-10.49,;9.37,-9.02,;8.13,-8.13,;6.87,-9.02,;7.36,-10.49,;6.44,-11.75,;7.06,-13.15,;4.91,-11.58,;3.86,-12.73,;2.46,-12.1,;1.13,-12.87,;2.62,-10.56,;1.6,-9.43,;2.08,-7.97,;3.58,-7.64,;4.06,-6.2,;5.57,-5.89,;6.58,-7.04,;6.1,-8.48,;4.6,-8.8,;4.13,-10.26,;11.54,-7.15,;10.26,-5.58,)| Show InChI InChI=1S/C25H34N4O3/c26-18-9-7-16(8-10-18)15-27-24(31)21-6-3-12-28(21)25(32)20-14-22(30)29-13-11-17-4-1-2-5-19(17)23(20)29/h1-2,4-5,16,18,20-21,23H,3,6-15,26H2,(H,27,31)/t16?,18?,20?,21-,23?/m0/s1 | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062624
((S)-1-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-p...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2COc3ccccc3O2)CC1 |wU:9.8,(15.05,-.52,;14.47,-1.96,;14.44,-3.4,;15.77,-5.05,;14.58,-6.38,;14.98,-7.87,;14.35,-9.26,;12.84,-9.43,;12.21,-10.82,;11.93,-8.19,;12.4,-6.73,;11.16,-5.82,;9.93,-6.73,;10.4,-8.19,;9.49,-9.43,;10.12,-10.82,;7.95,-9.26,;7.33,-7.85,;5.81,-7.68,;4.91,-8.91,;3.4,-8.75,;2.47,-9.98,;3.09,-11.4,;4.63,-11.57,;5.51,-10.33,;7.05,-10.5,;14.56,-4.85,;13.28,-3.29,)| Show InChI InChI=1S/C21H29N3O4/c22-15-9-7-14(8-10-15)12-23-20(25)16-4-3-11-24(16)21(26)19-13-27-17-5-1-2-6-18(17)28-19/h1-2,5-6,14-16,19H,3-4,7-13,22H2,(H,23,25)/t14?,15?,16-,19?/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062629
((S)-1-(2-9H-Fluoren-9-yl-acetyl)-pyrrolidine-2-car...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3-c3ccccc23)CC1 |wU:9.8,(12.01,-2.81,;11.45,-4.25,;11.43,-5.7,;12.73,-7.36,;11.54,-8.69,;11.96,-10.18,;11.33,-11.58,;9.79,-11.75,;9.16,-13.15,;8.9,-10.49,;9.37,-9.02,;8.13,-8.13,;6.73,-8.93,;7.36,-10.49,;6.44,-11.75,;7.06,-13.15,;4.91,-11.58,;4,-12.83,;4.48,-14.3,;5.88,-14.92,;6.03,-16.45,;4.79,-17.36,;3.39,-16.73,;3.23,-15.2,;1.99,-14.3,;.5,-14.63,;-.53,-13.48,;-.06,-12.03,;1.43,-11.71,;2.46,-12.84,;11.54,-7.15,;10.26,-5.58,)| Show InChI InChI=1S/C27H33N3O2/c28-19-13-11-18(12-14-19)17-29-27(32)25-10-5-15-30(25)26(31)16-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,18-19,24-25H,5,10-17,28H2,(H,29,32)/t18?,19?,25-/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062635
((S)-1-(Adamantane-1-carbonyl)-pyrrolidine-2-carbox...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 |wU:9.8,TLB:19:20:24:17.18.23,THB:21:22:17:25.20.19,21:20:17:24.22.23,19:18:24:25.20.21,(11.99,-2.81,;11.44,-4.24,;11.41,-5.69,;12.72,-7.35,;11.53,-8.68,;11.94,-10.17,;11.32,-11.57,;9.78,-11.73,;9.15,-13.14,;8.89,-10.48,;9.36,-9.01,;8.12,-8.12,;6.86,-9.01,;7.35,-10.48,;6.44,-11.73,;7.05,-13.14,;4.91,-11.57,;4.48,-10.1,;2.97,-9.94,;1.83,-10.78,;2.25,-12.2,;1.47,-13.77,;2.78,-12.93,;2.33,-11.41,;4.3,-13.07,;3.67,-12.29,;11.53,-7.14,;10.25,-5.57,)| Show InChI InChI=1S/C23H37N3O2/c24-19-5-3-15(4-6-19)14-25-21(27)20-2-1-7-26(20)22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h15-20H,1-14,24H2,(H,25,27)/t15?,16?,17?,18?,19?,20-,23?/m0/s1 | PDB
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| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062630
((S)-1-((E)-2-Cyano-3-phenyl-acryloyl)-pyrrolidine-...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(=C\c2ccccc2)\C#N)CC1 |wU:9.8,(11.99,-2.8,;11.43,-4.24,;11.41,-5.69,;12.71,-7.34,;11.52,-8.67,;11.93,-10.16,;11.31,-11.56,;9.77,-11.72,;9.14,-13.13,;8.88,-10.47,;9.35,-9,;8.11,-8.11,;6.86,-9,;7.34,-10.47,;6.43,-11.72,;7.05,-13.13,;4.9,-11.56,;3.99,-12.8,;2.47,-12.64,;1.57,-13.89,;.03,-13.73,;-.6,-12.31,;.31,-11.08,;1.84,-11.24,;4.27,-10.15,;3.64,-8.75,;11.52,-7.13,;10.24,-5.57,)| Show InChI InChI=1S/C22H28N4O2/c23-14-18(13-16-5-2-1-3-6-16)22(28)26-12-4-7-20(26)21(27)25-15-17-8-10-19(24)11-9-17/h1-3,5-6,13,17,19-20H,4,7-12,15,24H2,(H,25,27)/b18-13+/t17?,19?,20-/m0/s1 | PDB
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| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062622
((S)-1-(2,2-Diphenyl-cyclopropanecarbonyl)-pyrrolid...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2CC2(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(11.95,-2.79,;11.39,-4.23,;11.37,-5.67,;12.67,-7.32,;11.48,-8.64,;11.89,-10.13,;11.27,-11.52,;9.74,-11.68,;9.11,-13.08,;8.85,-10.44,;9.32,-8.97,;8.08,-8.08,;6.84,-8.97,;7.32,-10.44,;6.41,-11.68,;7.02,-13.08,;4.89,-11.52,;3.47,-12.15,;3.63,-10.62,;4.03,-9.14,;2.93,-8.04,;3.33,-6.56,;4.83,-6.16,;5.91,-7.25,;5.51,-8.73,;2.14,-10.22,;1.75,-8.72,;.28,-8.32,;-.83,-9.39,;-.43,-10.89,;1.05,-11.3,;11.48,-7.11,;10.2,-5.55,)| Show InChI InChI=1S/C28H35N3O2/c29-23-15-13-20(14-16-23)19-30-26(32)25-12-7-17-31(25)27(33)24-18-28(24,21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,20,23-25H,7,12-19,29H2,(H,30,32)/t20?,23?,24?,25-/m0/s1 | PDB
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| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062627
((S)-1-[3-(2-Methoxy-phenyl)-propionyl]-pyrrolidine...)Show SMILES COc1ccccc1CCC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:16.18,(4.27,-10.16,;2.75,-10,;1.84,-11.24,;.31,-11.08,;-.6,-12.31,;.03,-13.73,;1.57,-13.89,;2.47,-12.64,;3.99,-12.8,;4.9,-11.56,;6.43,-11.72,;7.05,-13.13,;7.34,-10.47,;6.86,-9,;8.11,-8.11,;9.35,-9,;8.88,-10.47,;9.77,-11.72,;9.14,-13.13,;11.31,-11.56,;11.93,-10.16,;11.52,-8.67,;12.71,-7.34,;11.41,-5.69,;11.43,-4.24,;11.99,-2.8,;10.24,-5.57,;11.52,-7.13,)| Show InChI InChI=1S/C22H33N3O3/c1-28-20-7-3-2-5-17(20)10-13-21(26)25-14-4-6-19(25)22(27)24-15-16-8-11-18(23)12-9-16/h2-3,5,7,16,18-19H,4,6,8-15,23H2,1H3,(H,24,27)/t16?,18?,19-/m0/s1 | PDB
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| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062638
((S)-1-(Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2Cc3ccccc23)CC1 |wU:9.8,(12.01,-2.81,;11.45,-4.25,;11.42,-5.7,;12.73,-7.35,;11.54,-8.68,;11.95,-10.18,;11.33,-11.58,;9.79,-11.74,;9.16,-13.15,;8.89,-10.49,;9.37,-9.02,;8.12,-8.12,;6.87,-9.02,;7.35,-10.49,;6.44,-11.74,;7.06,-13.15,;4.91,-11.58,;3.93,-10.4,;2.72,-11.38,;1.24,-11.63,;.7,-13.06,;1.67,-14.22,;3.17,-13.97,;3.7,-12.54,;11.54,-7.14,;10.26,-5.58,)| Show InChI InChI=1S/C21H29N3O2/c22-16-9-7-14(8-10-16)13-23-20(25)19-6-3-11-24(19)21(26)18-12-15-4-1-2-5-17(15)18/h1-2,4-5,14,16,18-19H,3,6-13,22H2,(H,23,25)/t14?,16?,18?,19-/m0/s1 | PDB
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| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062626
((S)-1-(9H-Fluorene-9-carbonyl)-pyrrolidine-2-carbo...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2c3ccccc3-c3ccccc23)CC1 |wU:9.8,(12.01,-2.81,;11.45,-4.25,;10.26,-5.58,;11.54,-7.14,;11.54,-8.68,;11.95,-10.18,;11.33,-11.58,;9.79,-11.74,;9.16,-13.15,;8.89,-10.49,;9.37,-9.02,;8.12,-8.12,;6.87,-9.02,;7.35,-10.49,;6.44,-11.74,;7.06,-13.15,;4.91,-11.58,;3.86,-12.73,;4.05,-14.25,;2.79,-15.16,;1.39,-14.53,;1.22,-13,;2.46,-12.1,;2.62,-10.56,;1.6,-9.43,;2.08,-7.97,;3.58,-7.64,;4.61,-8.8,;4.13,-10.26,;12.73,-7.35,;11.42,-5.7,)| Show InChI InChI=1S/C26H31N3O2/c27-18-13-11-17(12-14-18)16-28-25(30)23-10-5-15-29(23)26(31)24-21-8-3-1-6-19(21)20-7-2-4-9-22(20)24/h1-4,6-9,17-18,23-24H,5,10-16,27H2,(H,28,30)/t17?,18?,23-/m0/s1 | PDB
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| n/a | n/a | 380 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50062633
((S)-1-(1,2,3,4-Tetrahydro-naphthalene-2-carbonyl)-...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2CCc3ccccc3C2)CC1 |wU:9.8,(11.96,-2.8,;11.4,-4.23,;10.22,-5.56,;11.5,-7.12,;11.5,-8.65,;11.91,-10.14,;11.29,-11.54,;9.75,-11.7,;9.12,-13.1,;8.86,-10.45,;9.33,-8.98,;8.09,-8.09,;6.85,-8.98,;7.33,-10.45,;6.42,-11.7,;7.03,-13.1,;4.89,-11.54,;4.49,-10.05,;3,-9.65,;1.91,-10.74,;.44,-10.36,;-.64,-11.43,;-.25,-12.91,;1.24,-13.31,;2.31,-12.22,;3.8,-12.63,;12.68,-7.33,;11.38,-5.67,)| Show InChI InChI=1S/C23H33N3O2/c24-20-11-7-16(8-12-20)15-25-22(27)21-6-3-13-26(21)23(28)19-10-9-17-4-1-2-5-18(17)14-19/h1-2,4-5,16,19-21H,3,6-15,24H2,(H,25,27)/t16?,19?,20?,21-/m0/s1 | PDB
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| n/a | n/a | 910 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate |
J Med Chem 41: 401-6 (1998)
Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2 |
More data for this
Ligand-Target Pair | |
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