Found 24 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 |
|---|
Serine protease 1
(Bos taurus (bovine)) | BDBM50288457
(CHEMBL317974 | macrocyclic tripeptide motif)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CNC(=O)\C=C/[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)C1=O)NC=O |c:24| Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27-,28+,29+/m0/s1 | PDB
MMDB
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| CHEMBL
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PC cid
PC sid
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Similars
| Article
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288454
(CHEMBL317527 | N-[3-((5S,20R,22aR)-5-Benzyl-4,7,18...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O Show InChI InChI=1S/C31H47N7O5/c32-31(33)35-19-11-15-23-27(40)29(42)34-18-10-5-3-1-2-4-9-17-26(39)36-24(21-22-13-7-6-8-14-22)30(43)38-20-12-16-25(38)28(41)37-23/h6-8,13-14,23-25H,1-5,9-12,15-21H2,(H,34,42)(H,36,39)(H,37,41)(H4,32,33,35)/t23-,24+,25-/m1/s1 | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288451
(CHEMBL319017 | N-{3-[(5S,15S,19R,21aR)-5-Benzyl-15...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CC(c2ccccc2)c2ccccc2)NC(=O)C1=O Show InChI InChI=1S/C43H54N8O6/c44-43(45)47-25-13-21-33-38(53)41(56)50-34(28-32(30-17-7-2-8-18-30)31-19-9-3-10-20-31)39(54)46-24-12-4-11-23-37(52)48-35(27-29-15-5-1-6-16-29)42(57)51-26-14-22-36(51)40(55)49-33/h1-3,5-10,15-20,32-36H,4,11-14,21-28H2,(H,46,54)(H,48,52)(H,49,55)(H,50,56)(H4,44,45,47)/t33-,34+,35+,36-/m1/s1 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288453
(CHEMBL317353 | N-[3-((5S,15S,19R,21aR)-5-Benzyl-4,...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)C1=O Show InChI InChI=1S/C37H50N8O6/c38-37(39)41-22-10-16-27-32(47)35(50)44-28(20-19-25-12-4-1-5-13-25)33(48)40-21-9-3-8-18-31(46)42-29(24-26-14-6-2-7-15-26)36(51)45-23-11-17-30(45)34(49)43-27/h1-2,4-7,12-15,27-30H,3,8-11,16-24H2,(H,40,48)(H,42,46)(H,43,49)(H,44,50)(H4,38,39,41)/t27-,28+,29+,30-/m1/s1 | PDB
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| Article
| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288457
(CHEMBL317974 | macrocyclic tripeptide motif)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CNC(=O)\C=C/[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)C1=O)NC=O |c:24| Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27-,28+,29+/m0/s1 | PDB
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| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288453
(CHEMBL317353 | N-[3-((5S,15S,19R,21aR)-5-Benzyl-4,...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)C1=O Show InChI InChI=1S/C37H50N8O6/c38-37(39)41-22-10-16-27-32(47)35(50)44-28(20-19-25-12-4-1-5-13-25)33(48)40-21-9-3-8-18-31(46)42-29(24-26-14-6-2-7-15-26)36(51)45-23-11-17-30(45)34(49)43-27/h1-2,4-7,12-15,27-30H,3,8-11,16-24H2,(H,40,48)(H,42,46)(H,43,49)(H,44,50)(H4,38,39,41)/t27-,28+,29+,30-/m1/s1 | PDB
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| Article
| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288451
(CHEMBL319017 | N-{3-[(5S,15S,19R,21aR)-5-Benzyl-15...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CC(c2ccccc2)c2ccccc2)NC(=O)C1=O Show InChI InChI=1S/C43H54N8O6/c44-43(45)47-25-13-21-33-38(53)41(56)50-34(28-32(30-17-7-2-8-18-30)31-19-9-3-10-20-31)39(54)46-24-12-4-11-23-37(52)48-35(27-29-15-5-1-6-16-29)42(57)51-26-14-22-36(51)40(55)49-33/h1-3,5-10,15-20,32-36H,4,11-14,21-28H2,(H,46,54)(H,48,52)(H,49,55)(H,50,56)(H4,44,45,47)/t33-,34+,35+,36-/m1/s1 | PDB
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| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288454
(CHEMBL317527 | N-[3-((5S,20R,22aR)-5-Benzyl-4,7,18...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O Show InChI InChI=1S/C31H47N7O5/c32-31(33)35-19-11-15-23-27(40)29(42)34-18-10-5-3-1-2-4-9-17-26(39)36-24(21-22-13-7-6-8-14-22)30(43)38-20-12-16-25(38)28(41)37-23/h6-8,13-14,23-25H,1-5,9-12,15-21H2,(H,34,42)(H,36,39)(H,37,41)(H4,32,33,35)/t23-,24+,25-/m1/s1 | PDB
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| Article
| 9.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288460
(CHEMBL101049 | N-[3-((5S,18R,20aR)-5-Benzyl-4,7,16...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O Show InChI InChI=1S/C29H43N7O5/c30-29(31)33-17-9-13-21-25(38)27(40)32-16-8-3-1-2-7-15-24(37)34-22(19-20-11-5-4-6-12-20)28(41)36-18-10-14-23(36)26(39)35-21/h4-6,11-12,21-23H,1-3,7-10,13-19H2,(H,32,40)(H,34,37)(H,35,39)(H4,30,31,33)/t21-,22+,23-/m1/s1 | PDB
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| Article
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288458
(CHEMBL431429 | N-[3-((5S,18R,20aR)-4,7,16,17,20-Pe...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C1=O)c1ccccc1 Show InChI InChI=1S/C28H41N7O5/c29-28(30)32-17-9-13-20-24(37)26(39)31-16-8-3-1-2-7-15-22(36)34-23(19-11-5-4-6-12-19)27(40)35-18-10-14-21(35)25(38)33-20/h4-6,11-12,20-21,23H,1-3,7-10,13-18H2,(H,31,39)(H,33,38)(H,34,36)(H4,29,30,32)/t20-,21-,23+/m1/s1 | PDB
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| Article
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288459
(CHEMBL317428 | N-[3-((5S,18R,20aR)-5-Benzyl-2-meth...)Show SMILES COC1C[C@H]2N(C1)C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)C(=O)[C@@H](CCCNC(N)=N)NC2=O Show InChI InChI=1S/C30H45N7O6/c1-43-21-18-24-27(40)36-22(13-10-16-34-30(31)32)26(39)28(41)33-15-9-4-2-3-8-14-25(38)35-23(29(42)37(24)19-21)17-20-11-6-5-7-12-20/h5-7,11-12,21-24H,2-4,8-10,13-19H2,1H3,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t21?,22-,23+,24-/m1/s1 | PDB
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| Article
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288452
(CHEMBL99281 | N-[3-((5S,18R,20aR)-4,7,16,17,20-Pen...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O Show InChI InChI=1S/C30H45N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-24H,1-3,7-10,13-20H2,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t22-,23+,24-/m1/s1 | PDB
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| Article
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288455
(CHEMBL100712 | N-[3-((5S,21R,23aR)-5-Benzyl-4,7,19...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCNC(=O)C1=O Show InChI InChI=1S/C32H49N7O5/c33-32(34)36-20-12-16-24-28(41)30(43)35-19-11-6-4-2-1-3-5-10-18-27(40)37-25(22-23-14-8-7-9-15-23)31(44)39-21-13-17-26(39)29(42)38-24/h7-9,14-15,24-26H,1-6,10-13,16-22H2,(H,35,43)(H,37,40)(H,38,42)(H4,33,34,36)/t24-,25+,26-/m1/s1 | PDB
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| Article
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288452
(CHEMBL99281 | N-[3-((5S,18R,20aR)-4,7,16,17,20-Pen...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O Show InChI InChI=1S/C30H45N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-24H,1-3,7-10,13-20H2,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t22-,23+,24-/m1/s1 | PDB
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| Article
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288460
(CHEMBL101049 | N-[3-((5S,18R,20aR)-5-Benzyl-4,7,16...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O Show InChI InChI=1S/C29H43N7O5/c30-29(31)33-17-9-13-21-25(38)27(40)32-16-8-3-1-2-7-15-24(37)34-22(19-20-11-5-4-6-12-20)28(41)36-18-10-14-23(36)26(39)35-21/h4-6,11-12,21-23H,1-3,7-10,13-19H2,(H,32,40)(H,34,37)(H,35,39)(H4,30,31,33)/t21-,22+,23-/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288455
(CHEMBL100712 | N-[3-((5S,21R,23aR)-5-Benzyl-4,7,19...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCNC(=O)C1=O Show InChI InChI=1S/C32H49N7O5/c33-32(34)36-20-12-16-24-28(41)30(43)35-19-11-6-4-2-1-3-5-10-18-27(40)37-25(22-23-14-8-7-9-15-23)31(44)39-21-13-17-26(39)29(42)38-24/h7-9,14-15,24-26H,1-6,10-13,16-22H2,(H,35,43)(H,37,40)(H,38,42)(H4,33,34,36)/t24-,25+,26-/m1/s1 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288450
(CHEMBL328200 | N-[3-((6S,19R,21aR)-6-Benzyl-5,8,17...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O Show InChI InChI=1S/C30H45N7O5/c31-30(32)34-18-11-14-22-26(39)28(41)33-17-9-3-1-2-7-16-25(38)35-23(20-21-12-5-4-6-13-21)29(42)37-19-10-8-15-24(37)27(40)36-22/h4-6,12-13,22-24H,1-3,7-11,14-20H2,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t22-,23+,24-/m1/s1 | PDB
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| 66 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288450
(CHEMBL328200 | N-[3-((6S,19R,21aR)-6-Benzyl-5,8,17...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O Show InChI InChI=1S/C30H45N7O5/c31-30(32)34-18-11-14-22-26(39)28(41)33-17-9-3-1-2-7-16-25(38)35-23(20-21-12-5-4-6-13-21)29(42)37-19-10-8-15-24(37)27(40)36-22/h4-6,12-13,22-24H,1-3,7-11,14-20H2,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t22-,23+,24-/m1/s1 | PDB
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| CHEMBL
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| Article
| 86 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288459
(CHEMBL317428 | N-[3-((5S,18R,20aR)-5-Benzyl-2-meth...)Show SMILES COC1C[C@H]2N(C1)C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)C(=O)[C@@H](CCCNC(N)=N)NC2=O Show InChI InChI=1S/C30H45N7O6/c1-43-21-18-24-27(40)36-22(13-10-16-34-30(31)32)26(39)28(41)33-15-9-4-2-3-8-14-25(38)35-23(29(42)37(24)19-21)17-20-11-6-5-7-12-20/h5-7,11-12,21-24H,2-4,8-10,13-19H2,1H3,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t21?,22-,23+,24-/m1/s1 | PDB
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| CHEMBL
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| Article
| 159 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288458
(CHEMBL431429 | N-[3-((5S,18R,20aR)-4,7,16,17,20-Pe...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C1=O)c1ccccc1 Show InChI InChI=1S/C28H41N7O5/c29-28(30)32-17-9-13-20-24(37)26(39)31-16-8-3-1-2-7-15-22(36)34-23(19-11-5-4-6-12-19)27(40)35-18-10-14-21(35)25(38)33-20/h4-6,11-12,20-21,23H,1-3,7-10,13-18H2,(H,31,39)(H,33,38)(H,34,36)(H4,29,30,32)/t20-,21-,23+/m1/s1 | PDB
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| CHEMBL
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| Article
| 163 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288456
(CHEMBL430844 | N-[3-((5S,17R,19aR)-5-Benzyl-4,7,15...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)C1=O Show InChI InChI=1S/C28H41N7O5/c29-28(30)32-16-8-12-20-24(37)26(39)31-15-7-2-1-6-14-23(36)33-21(18-19-10-4-3-5-11-19)27(40)35-17-9-13-22(35)25(38)34-20/h3-5,10-11,20-22H,1-2,6-9,12-18H2,(H,31,39)(H,33,36)(H,34,38)(H4,29,30,32)/t20-,21+,22-/m1/s1 | PDB
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| Article
| 280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288461
(CHEMBL98856 | N-[3-((5S,16R,18aR)-5-Benzyl-4,7,14,...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)C1=O Show InChI InChI=1S/C27H39N7O5/c28-27(29)31-15-7-11-19-23(36)25(38)30-14-6-2-5-13-22(35)32-20(17-18-9-3-1-4-10-18)26(39)34-16-8-12-21(34)24(37)33-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,30,38)(H,32,35)(H,33,37)(H4,28,29,31)/t19-,20+,21-/m1/s1 | PDB
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| 473 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50288461
(CHEMBL98856 | N-[3-((5S,16R,18aR)-5-Benzyl-4,7,14,...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)C1=O Show InChI InChI=1S/C27H39N7O5/c28-27(29)31-15-7-11-19-23(36)25(38)30-14-6-2-5-13-22(35)32-20(17-18-9-3-1-4-10-18)26(39)34-16-8-12-21(34)24(37)33-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,30,38)(H,32,35)(H,33,37)(H4,28,29,31)/t19-,20+,21-/m1/s1 | PDB
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| CHEMBL
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| Article
| 710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of bovine trypsin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50288456
(CHEMBL430844 | N-[3-((5S,17R,19aR)-5-Benzyl-4,7,15...)Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)C1=O Show InChI InChI=1S/C28H41N7O5/c29-28(30)32-16-8-12-20-24(37)26(39)31-15-7-2-1-6-14-23(36)33-21(18-19-10-4-3-5-11-19)27(40)35-17-9-13-22(35)25(38)34-20/h3-5,10-11,20-22H,1-2,6-9,12-18H2,(H,31,39)(H,33,36)(H,34,38)(H4,29,30,32)/t20-,21+,22-/m1/s1 | PDB
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| 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin |
Bioorg Med Chem Lett 6: 2947-2952 (1996)
Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5 |
More data for this
Ligand-Target Pair | |
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