Found 517 hits with Last Name = 'naylor-olsen' and Initial = 'am' 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)) | BDBM50056769
((S)-1-(3,3-Diphenyl-2-phenylmethanesulfonylamino-p...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(16.05,-4.09,;16.82,-5.42,;16.81,-7.08,;17.34,-8.54,;16.12,-9.36,;16.57,-10.83,;15.52,-11.95,;14.02,-11.6,;12.97,-12.72,;13.56,-10.13,;14.5,-8.9,;13.63,-7.64,;12.11,-8.1,;12.12,-9.64,;10.86,-10.51,;10.97,-12.05,;9.46,-9.85,;8.2,-10.74,;6.87,-11.5,;6.09,-10.16,;7.64,-12.86,;5.51,-12.28,;4.18,-11.51,;4.18,-9.97,;2.85,-9.2,;1.52,-9.97,;1.52,-11.53,;2.85,-12.28,;9.33,-8.33,;7.93,-7.68,;7.8,-6.14,;6.4,-5.49,;5.14,-6.38,;5.28,-7.92,;6.68,-8.56,;10.59,-7.44,;9.81,-6.11,;10.59,-4.77,;12.13,-4.77,;12.89,-6.11,;12.13,-7.44,;16.29,-7.89,;15.73,-6.52,)| Show InChI InChI=1S/C34H42N4O4S/c35-29-20-18-25(19-21-29)23-36-33(39)30-17-10-22-38(30)34(40)32(37-43(41,42)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,25,29-32,37H,10,17-24,35H2,(H,36,39)/t25?,29?,30-,32?/m0/s1 | PDB
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| 0.00250 | 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 |
J Med Chem 40: 830-2 (1997)
Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50122190
(CHEMBL296737 | N-(5-chloro-2-ethylcarbamoylmethoxy...)Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C26H29ClN4O6S/c1-3-28-25(33)16-37-23-12-10-21(27)13-20(23)14-29-24(32)15-31-18(2)9-11-22(26(31)34)30-38(35,36)17-19-7-5-4-6-8-19/h4-13,30H,3,14-17H2,1-2H3,(H,28,33)(H,29,32) | PDB
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| 0.0400 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50056772
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C1CCC(N)CC1)C(=O)C(=O)NC |wU:16.18,20.21,wD:2.1,(5.3,-14.61,;6.8,-15.03,;7.89,-13.94,;6.56,-13.17,;6.56,-11.63,;7.89,-10.85,;7.89,-9.32,;6.56,-8.55,;5.21,-9.32,;5.23,-10.86,;9.43,-14.1,;10.06,-15.5,;10.34,-12.86,;9.87,-11.39,;11.11,-10.48,;12.35,-11.39,;11.88,-12.86,;12.79,-14.1,;12.16,-15.5,;14.31,-13.94,;14.94,-12.54,;14.54,-11.04,;15.73,-9.71,;14.4,-8.06,;14.43,-6.61,;15,-5.16,;13.24,-7.94,;14.52,-9.5,;16.43,-12.93,;17.51,-11.84,;16.82,-14.42,;15.73,-15.5,;18.3,-14.82,;19.4,-13.73,)| 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 |
TBA
Curated by ChEMBL
| Assay Description
In vitro inhibition of the compound against human thrombin was determined |
Bioorg Med Chem Lett 7: 67-72 (1997)
Article DOI: 10.1016/S0960-894X(96)00583-5
BindingDB Entry DOI: 10.7270/Q2639PQM |
More data for this
Ligand-Target Pair | |
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 |
J Med Chem 40: 830-2 (1997)
Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW |
More data for this
Ligand-Target Pair | |
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)) | BDBM50056773
((S)-1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine...)Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,(4.23,-10.4,;5.49,-9.52,;5.36,-7.98,;6.62,-7.1,;5.84,-5.77,;6.62,-4.44,;8.16,-4.44,;8.92,-5.77,;8.16,-7.1,;3.97,-7.33,;3.85,-5.81,;2.46,-5.14,;1.19,-6.03,;1.31,-7.56,;2.71,-8.22,;6.89,-10.18,;7,-11.71,;8.15,-9.29,;8.14,-7.75,;9.66,-7.31,;10.53,-8.57,;9.59,-9.8,;10.05,-11.26,;9,-12.39,;11.55,-11.61,;12.6,-10.48,;12.15,-9.01,;13.36,-8.19,;12.84,-6.74,;12.85,-5.08,;12.08,-3.75,;11.76,-6.18,;12.31,-7.56,)| 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 |
J Med Chem 40: 830-2 (1997)
Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50063555
(1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-c...)Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:26.28,wD:29.32,(6.26,-10.67,;4.93,-9.9,;3.6,-10.69,;3.6,-12.23,;2.27,-13,;2.27,-14.52,;3.6,-15.29,;4.95,-14.51,;4.93,-12.98,;2.27,-9.92,;2.27,-8.36,;.92,-7.59,;-.41,-8.36,;-.41,-9.92,;.92,-10.69,;4.93,-8.36,;3.6,-7.59,;6.26,-7.59,;5.79,-6.14,;7.03,-5.23,;8.27,-6.14,;7.8,-7.59,;8.69,-8.85,;8.69,-10.39,;10.02,-8.06,;11.36,-8.83,;12.68,-8.05,;12.65,-6.51,;14,-5.72,;15.34,-6.47,;16.67,-5.7,;15.36,-8.01,;14.05,-8.8,)| 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? | 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 |
J Med Chem 41: 1011-3 (1998)
Article DOI: 10.1021/jm9706933
BindingDB Entry DOI: 10.7270/Q2ZG6RCF |
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)) | BDBM50070824
(CHEMBL47920 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C22H24ClN5O4S/c1-14-3-9-19(27-33(31,32)13-16-4-7-18(23)8-5-16)22(30)28(14)12-21(29)25-11-17-6-10-20(24)26-15(17)2/h3-10,27H,11-13H2,1-2H3,(H2,24,26)(H,25,29) | PDB
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| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Compound was evaluated to inhibit the thrombin enzyme |
Bioorg Med Chem Lett 8: 1719-24 (1999)
BindingDB Entry DOI: 10.7270/Q2319V13 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372032
(CHEMBL270649)Show SMILES CCC(C)(C)NC(=O)Cn1cnc(C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C25H33N5O4S/c1-6-25(4,5)27-23(31)15-29-17-26-19(3)22(29)14-30-18(2)12-13-21(24(30)32)28-35(33,34)16-20-10-8-7-9-11-20/h7-13,17,28H,6,14-16H2,1-5H3,(H,27,31) | PDB
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| 0.190 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50126493
(2-(3-Amino-4-cyclobutylmethanesulfonyl-6-methyl-2-...)Show SMILES Cc1cc(c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C)S(=O)(=O)CC1CCC1 Show InChI InChI=1S/C20H27N5O4S/c1-12-8-16(30(28,29)11-14-4-3-5-14)19(22)20(27)25(12)10-18(26)23-9-15-6-7-17(21)24-13(15)2/h6-8,14H,3-5,9-11,22H2,1-2H3,(H2,21,24)(H,23,26) | PDB
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| 0.200 | 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 human thrombin |
Bioorg Med Chem Lett 13: 1441-4 (2003)
BindingDB Entry DOI: 10.7270/Q2736Q8C |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337483
(CHEMBL1682777 | N1-(5-chloro-2-(1H-tetrazol-1-yl)b...)Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C25H31ClN6O2/c1-16(2)13-31(14-17(3)4)25(34)20-9-18(5)8-19(10-20)24(33)27-12-21-11-22(26)6-7-23(21)32-15-28-29-30-32/h6-11,15-17H,12-14H2,1-5H3,(H,27,33) | PDB
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| 0.270 | 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: 1536-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337479
(CHEMBL1682781 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...)Show SMILES CC(C)c1ccncc1-c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C24H23ClN6O/c1-15(2)21-6-7-26-13-22(21)17-8-16(3)9-18(10-17)24(32)27-12-19-11-20(25)4-5-23(19)31-14-28-29-30-31/h4-11,13-15H,12H2,1-3H3,(H,27,32) | PDB
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| 0.270 | 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: 1536-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50060708
((S)-1-(3-Benzo[1,3]dioxol-5-yl-3-pyridin-3-yl-prop...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2cccnc2)c2ccc3OCOc3c2)CC1 |wU:9.8,(3.95,-11.95,;2.99,-10.74,;1.67,-9.97,;2.29,-8.27,;1.9,-7.1,;.49,-6.47,;.33,-4.95,;-1.06,-4.31,;-2.31,-5.22,;-1.22,-2.77,;-.09,-1.75,;-.71,-.35,;-2.24,-.51,;-2.56,-2,;-3.97,-2.64,;-4.13,-4.16,;-5.21,-1.7,;-5.23,-.17,;-6.56,.6,;-6.56,2.15,;-7.87,2.92,;-9.22,2.15,;-9.21,.6,;-7.87,-.16,;-3.89,.6,;-2.54,-.17,;-1.21,.6,;-1.21,2.15,;-.06,3.2,;-.71,4.62,;-2.25,4.43,;-2.56,2.91,;-3.89,2.14,;3.22,-7.87,;2.58,-9.48,)| Show InChI InChI=1S/C27H34N4O4/c28-21-8-5-18(6-9-21)15-30-27(33)23-4-2-12-31(23)26(32)14-22(20-3-1-11-29-16-20)19-7-10-24-25(13-19)35-17-34-24/h1,3,7,10-11,13,16,18,21-23H,2,4-6,8-9,12,14-15,17,28H2,(H,30,33)/t18?,21?,22?,23-/m0/s1 | PDB
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PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | 2.51E+3 | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Thrombin |
J Med Chem 40: 3687-93 (1997)
Article DOI: 10.1021/jm970397q
BindingDB Entry DOI: 10.7270/Q20Z73ZQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372045
(CHEMBL271649)Show SMILES Cc1ncn(CC(=O)NC(C)(C)CN)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C24H32N6O4S/c1-17-10-11-20(28-35(33,34)14-19-8-6-5-7-9-19)23(32)30(17)12-21-18(2)26-16-29(21)13-22(31)27-24(3,4)15-25/h5-11,16,28H,12-15,25H2,1-4H3,(H,27,31) | PDB
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| 0.300 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50066331
((S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-...)Show SMILES CCN(CC)C(=O)CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl Show InChI InChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24+/m0/s1 | PDB
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PubMed
| 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
Binding affinity of the compound was evaluated on serine protease thrombin. |
J Med Chem 41: 3210-9 (1998)
Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372039
(CHEMBL402095)Show SMILES Cc1ncn(CC(=O)NC2CCCNC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O |w:9.8| Show InChI InChI=1S/C25H32N6O4S/c1-18-10-11-22(29-36(34,35)16-20-7-4-3-5-8-20)25(33)31(18)14-23-19(2)27-17-30(23)15-24(32)28-21-9-6-12-26-13-21/h3-5,7-8,10-11,17,21,26,29H,6,9,12-16H2,1-2H3,(H,28,32) | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50069189
(CHEMBL353431 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...)Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C23H27N5O4S/c1-15-11-21(24)26-17(3)19(15)12-25-22(29)13-28-16(2)9-10-20(23(28)30)27-33(31,32)14-18-7-5-4-6-8-18/h4-11,27H,12-14H2,1-3H3,(H2,24,26)(H,25,29) | PDB
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| 0.330 | 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 evaluated |
Bioorg Med Chem Lett 8: 817-22 (1999)
BindingDB Entry DOI: 10.7270/Q2JH3K9Z |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067795
(CHEMBL138855 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...)Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O Show InChI InChI=1S/C23H28N6O2/c1-15-11-20(24)28-17(3)19(15)13-26-21(30)14-29-16(2)12-27-22(23(29)31)25-10-9-18-7-5-4-6-8-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,24,28)(H,25,27)(H,26,30) | PDB
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| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against thrombin (IIa) was determined |
J Med Chem 41: 4466-74 (1998)
Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372046
(CHEMBL401682)Show SMILES Cc1ncn(CC(=O)NC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C24H31N5O4S/c1-17-11-12-20(27-34(32,33)15-19-9-7-6-8-10-19)23(31)29(17)13-21-18(2)25-16-28(21)14-22(30)26-24(3,4)5/h6-12,16,27H,13-15H2,1-5H3,(H,26,30) | PDB
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| 0.360 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50056774
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1 |wU:9.8,wD:16.25,(16.18,-5.42,;16.95,-6.75,;16.92,-8.41,;17.46,-9.87,;16.25,-10.69,;16.69,-12.16,;15.64,-13.28,;14.15,-12.93,;13.1,-14.05,;13.68,-11.46,;14.61,-10.23,;13.75,-8.97,;12.23,-9.43,;12.23,-10.97,;10.97,-11.84,;11.09,-13.38,;9.57,-11.18,;9.46,-9.66,;10.72,-8.77,;12.26,-8.77,;13,-7.44,;12.26,-6.1,;10.72,-6.1,;9.92,-7.44,;8.31,-12.07,;6.98,-12.83,;7.75,-14.19,;6.21,-11.49,;5.63,-13.61,;4.3,-12.84,;4.3,-11.3,;2.97,-10.53,;1.64,-11.3,;1.64,-12.86,;2.97,-13.61,;16.41,-9.22,;15.85,-7.85,)| Show InChI InChI=1S/C28H38N4O4S/c29-24-15-13-22(14-16-24)19-30-27(33)26-12-7-17-32(26)28(34)25(18-21-8-3-1-4-9-21)31-37(35,36)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,31H,7,12-20,29H2,(H,30,33)/t22?,24?,25-,26+/m1/s1 | PDB
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| 0.400 | 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 |
J Med Chem 40: 830-2 (1997)
Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50066338
(CHEMBL327115 | [2-({[(S)-1-((R)-2-Amino-2-cyclohex...)Show SMILES CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 Show InChI InChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1 | PDB
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| 0.450 | 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 of the compound was evaluated on serine protease thrombin. |
J Med Chem 41: 3210-9 (1998)
Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372042
(CHEMBL258286)Show SMILES Cc1ncn(CC(=O)OC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C24H30N4O5S/c1-17-11-12-20(26-34(31,32)15-19-9-7-6-8-10-19)23(30)28(17)13-21-18(2)25-16-27(21)14-22(29)33-24(3,4)5/h6-12,16,26H,13-15H2,1-5H3 | PDB
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| 0.480 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50066332
((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(N)=O Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1 | 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
Binding affinity of the compound was evaluated on serine protease thrombin. |
J Med Chem 41: 3210-9 (1998)
Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067796
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28) | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067796
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28) | 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
Binding affinity towards thrombin was evaluated |
Bioorg Med Chem Lett 8: 817-22 (1999)
BindingDB Entry DOI: 10.7270/Q2JH3K9Z |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50069190
(CHEMBL287614 | N-(1-Carbamimidoyl-piperidin-4-ylme...)Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(CC1)C(N)=N Show InChI InChI=1S/C22H30N6O4S/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29) | 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
Binding affinity towards thrombin was evaluated |
Bioorg Med Chem Lett 8: 817-22 (1999)
BindingDB Entry DOI: 10.7270/Q2JH3K9Z |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067796
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28) | 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
Compound was evaluated to inhibit the thrombin enzyme |
Bioorg Med Chem Lett 8: 1719-24 (1999)
BindingDB Entry DOI: 10.7270/Q2319V13 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067796
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28) | 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
Inhibitory activity of the compound against thrombin (IIa) was determined |
J Med Chem 41: 4466-74 (1998)
Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50069190
(CHEMBL287614 | N-(1-Carbamimidoyl-piperidin-4-ylme...)Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(CC1)C(N)=N Show InChI InChI=1S/C22H30N6O4S/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29) | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity against human thrombin |
Bioorg Med Chem Lett 7: 1497-1500 (1997)
Article DOI: 10.1016/S0960-894X(97)00257-6
BindingDB Entry DOI: 10.7270/Q2P55P15 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067798
(CHEMBL336438 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)Show SMILES C[C@H](Cc1ccccc1)Nc1ncc(C)n(CC(=O)NCc2ccc(N)nc2C)c1=O Show InChI InChI=1S/C23H28N6O2/c1-15(11-18-7-5-4-6-8-18)27-22-23(31)29(16(2)12-26-22)14-21(30)25-13-19-9-10-20(24)28-17(19)3/h4-10,12,15H,11,13-14H2,1-3H3,(H2,24,28)(H,25,30)(H,26,27)/t15-/m1/s1 | PDB
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PC cid
PC sid
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| Article
PubMed
| 0.520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against thrombin (IIa) was determined |
J Med Chem 41: 4466-74 (1998)
Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0 |
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
Binding affinity of the compound was evaluated on serine protease thrombin. |
J Med Chem 41: 3210-9 (1998)
Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372038
(CHEMBL409921)Show SMILES Cc1ncn(CC(=O)NN2CCCCC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C25H32N6O4S/c1-19-11-12-22(28-36(34,35)17-21-9-5-3-6-10-21)25(33)31(19)15-23-20(2)26-18-29(23)16-24(32)27-30-13-7-4-8-14-30/h3,5-6,9-12,18,28H,4,7-8,13-17H2,1-2H3,(H,27,32) | PDB
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| 0.650 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372041
(CHEMBL258066)Show SMILES Cc1ncn(CC(=O)NCC(C)(C)N)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C24H32N6O4S/c1-17-10-11-20(28-35(33,34)14-19-8-6-5-7-9-19)23(32)30(17)12-21-18(2)27-16-29(21)13-22(31)26-15-24(3,4)25/h5-11,16,28H,12-15,25H2,1-4H3,(H,26,31) | PDB
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| 0.680 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337485
(CHEMBL1682775 | N1-(2-(aminomethyl)-5-chlorobenzyl...)Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1CN Show InChI InChI=1S/C25H34ClN3O2/c1-16(2)14-29(15-17(3)4)25(31)21-9-18(5)8-20(10-21)24(30)28-13-22-11-23(26)7-6-19(22)12-27/h6-11,16-17H,12-15,27H2,1-5H3,(H,28,30) | PDB
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| Article
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| 0.680 | 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: 1536-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337487
(CHEMBL1682773 | methyl 2-(4-chloro-2-(2-(3-(diisob...)Show SMILES COC(=O)COc1ccc(Cl)cc1CCOc1cc(C)cc(c1)C(=O)N(CC(C)C)CC(C)C Show InChI InChI=1S/C27H36ClNO5/c1-18(2)15-29(16-19(3)4)27(31)22-11-20(5)12-24(14-22)33-10-9-21-13-23(28)7-8-25(21)34-17-26(30)32-6/h7-8,11-14,18-19H,9-10,15-17H2,1-6H3 | PDB
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| 0.730 | 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: 1536-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50066334
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1 | PDB
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Article
PubMed
| 0.740 | 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 of the compound was evaluated on serine protease thrombin. |
J Med Chem 41: 3210-9 (1998)
Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50126483
(2-[3-Amino-4-(cyclobutylmethyl-sulfamoyl)-6-methyl...)Show SMILES Cc1cc(c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C)S(=O)(=O)NCC1CCC1 Show InChI InChI=1S/C20H28N6O4S/c1-12-8-16(31(29,30)24-9-14-4-3-5-14)19(22)20(28)26(12)11-18(27)23-10-15-6-7-17(21)25-13(15)2/h6-8,14,24H,3-5,9-11,22H2,1-2H3,(H2,21,25)(H,23,27) | 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 human thrombin |
Bioorg Med Chem Lett 13: 1441-4 (2003)
BindingDB Entry DOI: 10.7270/Q2736Q8C |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337478
(3-(3-(5-chloro-2-(1H-tetrazol-1-yl)benzylcarbamoyl...)Show SMILES CC(C)c1cc[n+]([O-])cc1-c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C24H23ClN6O2/c1-15(2)21-6-7-30(33)13-22(21)17-8-16(3)9-18(10-17)24(32)26-12-19-11-20(25)4-5-23(19)31-14-27-28-29-31/h4-11,13-15H,12H2,1-3H3,(H,26,32) | PDB
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| 0.770 | 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: 1536-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067797
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29) | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against thrombin (IIa) was determined |
J Med Chem 41: 4466-74 (1998)
Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50067797
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29) | PDB
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| 0.800 | 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 13: 795-8 (2003)
BindingDB Entry DOI: 10.7270/Q29C6WSJ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50060760
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1 Show InChI InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1 | PDB
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PubMed
| 0.820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human thrombin(IIa) |
J Med Chem 40: 3726-33 (1997)
Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372033
(CHEMBL270650)Show SMILES Cc1ncn(CC(=O)NCC(F)(F)F)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C22H24F3N5O4S/c1-15-8-9-18(28-35(33,34)12-17-6-4-3-5-7-17)21(32)30(15)10-19-16(2)27-14-29(19)11-20(31)26-13-22(23,24)25/h3-9,14,28H,10-13H2,1-2H3,(H,26,31) | PDB
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| 0.830 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50070823
(CHEMBL45480 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)Show SMILES CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C24H29N5O4S/c1-3-7-20-11-12-21(28-34(32,33)16-18-8-5-4-6-9-18)24(31)29(20)15-23(30)26-14-19-10-13-22(25)27-17(19)2/h4-6,8-13,28H,3,7,14-16H2,1-2H3,(H2,25,27)(H,26,30) | PDB
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| 0.850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Compound was evaluated to inhibit the thrombin enzyme |
Bioorg Med Chem Lett 8: 1719-24 (1999)
BindingDB Entry DOI: 10.7270/Q2319V13 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372037
(CHEMBL270252)Show SMILES Cc1ncn(CC(=O)NCCN)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C22H28N6O4S/c1-16-8-9-19(26-33(31,32)14-18-6-4-3-5-7-18)22(30)28(16)12-20-17(2)25-15-27(20)13-21(29)24-11-10-23/h3-9,15,26H,10-14,23H2,1-2H3,(H,24,29) | PDB
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| 0.900 | 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337488
(3-(5-chloro-2-(1H-1,2,4-triazol-1-yl)phenethoxy)-N...)Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(OCCc2cc(Cl)ccc2-n2cncn2)c1 Show InChI InChI=1S/C26H33ClN4O2/c1-18(2)14-30(15-19(3)4)26(32)22-10-20(5)11-24(13-22)33-9-8-21-12-23(27)6-7-25(21)31-17-28-16-29-31/h6-7,10-13,16-19H,8-9,14-15H2,1-5H3 | PDB
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| Article
PubMed
| 0.930 | 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: 1536-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50337474
(CHEMBL1682786 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...)Show SMILES Cc1cc(cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1)N(C1CCCCC1)S(C)(=O)=O Show InChI InChI=1S/C23H27ClN6O3S/c1-16-10-17(13-21(11-16)30(34(2,32)33)20-6-4-3-5-7-20)23(31)25-14-18-12-19(24)8-9-22(18)29-15-26-27-28-29/h8-13,15,20H,3-7,14H2,1-2H3,(H,25,31) | PDB
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| 0.930 | 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: 1536-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50176241
((S)-1-((R)-2-amino-3,3-diphenylpropanoyl)-N-((E)-3...)Show SMILES Cc1nc[nH]c1C=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 |w:7.8| Show InChI InChI=1S/C27H31N5O2/c1-19-22(31-18-30-19)14-8-16-29-26(33)23-15-9-17-32(23)27(34)25(28)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-14,18,23-25H,9,15-17,28H2,1H3,(H,29,33)(H,30,31)/t23-,25+/m0/s1 | PDB
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| 1 | 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 to thrombin |
Bioorg Med Chem Lett 16: 338-42 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.083
BindingDB Entry DOI: 10.7270/Q20C4V99 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50372031
(CHEMBL270861)Show SMILES Cc1ncn(CC(=O)NCC2CC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O Show InChI InChI=1S/C24H29N5O4S/c1-17-8-11-21(27-34(32,33)15-20-6-4-3-5-7-20)24(31)29(17)13-22-18(2)26-16-28(22)14-23(30)25-12-19-9-10-19/h3-8,11,16,19,27H,9-10,12-15H2,1-2H3,(H,25,30) | PDB
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PubMed
| 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 18: 2062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50124086
(2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H...)Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1 Show InChI InChI=1S/C22H23N7O2/c1-15-11-28-21(25-9-6-17-4-2-3-7-23-17)22(31)29(15)14-20(30)27-12-18-10-16-5-8-24-19(16)13-26-18/h2-5,7-8,10-11,13,24H,6,9,12,14H2,1H3,(H,25,28)(H,27,30) | PDB
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| PubMed
| 1.20 | 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 13: 795-8 (2003)
BindingDB Entry DOI: 10.7270/Q29C6WSJ |
More data for this
Ligand-Target Pair | |
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