Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50008679 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
(Homo sapiens (Human)) | BDBM50072740
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50217503
(CHEMBL352928)Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)C(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 Show InChI InChI=1S/C30H35N7O4S/c31-30(32)33-16-6-10-22(27(40)29-35-21-9-4-5-11-24(21)42-29)34-28(41)23-14-13-20-17-36(18-26(39)37(20)23)25(38)15-12-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18H2,(H,34,41)(H4,31,32,33)/t20-,22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50217503
(CHEMBL352928)Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)C(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 Show InChI InChI=1S/C30H35N7O4S/c31-30(32)33-16-6-10-22(27(40)29-35-21-9-4-5-11-24(21)42-29)34-28(41)23-14-13-20-17-36(18-26(39)37(20)23)25(38)15-12-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18H2,(H,34,41)(H4,31,32,33)/t20-,22-,23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076017
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nc3ccccc3s2)C1 Show InChI InChI=1S/C33H39N7O4S/c34-33(35)38-16-6-9-22(18-38)17-25(30(43)32-37-24-10-4-5-11-27(24)45-32)36-31(44)26-14-13-23-19-39(20-29(42)40(23)26)28(41)15-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22-23,25-26H,6,9,12-20H2,(H3,34,35)(H,36,44)/t22?,23-,25-,26-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076012
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nc2CCCc2s1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)32-15-5-9-21(26(39)28-34-20-8-4-10-23(20)41-28)33-27(40)22-13-12-19-16-35(17-25(38)36(19)22)24(37)14-11-18-6-2-1-3-7-18/h1-3,6-7,19,21-22H,4-5,8-17H2,(H,33,40)(H4,30,31,32)/t19-,21-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50072740
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076022
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cc1nc(sc1CCO)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C29H39N7O5S/c1-18-23(13-15-37)42-28(33-18)26(40)21(8-5-14-32-29(30)31)34-27(41)22-11-10-20-16-35(17-25(39)36(20)22)24(38)12-9-19-6-3-2-4-7-19/h2-4,6-7,20-22,37H,5,8-17H2,1H3,(H,34,41)(H4,30,31,32)/t20-,21-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076023
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N5O4S/c27-13-5-4-8-20(24(34)26-28-14-15-36-26)29-25(35)21-11-10-19-16-30(17-23(33)31(19)21)22(32)12-9-18-6-2-1-3-7-18/h1-3,6-7,14-15,19-21H,4-5,8-13,16-17,27H2,(H,29,35)/t19-,20-,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076022
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cc1nc(sc1CCO)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C29H39N7O5S/c1-18-23(13-15-37)42-28(33-18)26(40)21(8-5-14-32-29(30)31)34-27(41)22-11-10-20-16-35(17-25(39)36(20)22)24(38)12-9-19-6-3-2-4-7-19/h2-4,6-7,20-22,37H,5,8-17H2,1H3,(H,34,41)(H4,30,31,32)/t20-,21-,22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076012
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nc2CCCc2s1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)32-15-5-9-21(26(39)28-34-20-8-4-10-23(20)41-28)33-27(40)22-13-12-19-16-35(17-25(38)36(19)22)24(37)14-11-18-6-2-1-3-7-18/h1-3,6-7,19,21-22H,4-5,8-17H2,(H,33,40)(H4,30,31,32)/t19-,21-,22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076015
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cc1csc(n1)C(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C27H35N7O4S/c1-17-16-39-26(31-17)24(37)20(8-5-13-30-27(28)29)32-25(38)21-11-10-19-14-33(15-23(36)34(19)21)22(35)12-9-18-6-3-2-4-7-18/h2-4,6-7,16,19-21H,5,8-15H2,1H3,(H,32,38)(H4,28,29,30)/t19-,20?,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076015
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cc1csc(n1)C(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C27H35N7O4S/c1-17-16-39-26(31-17)24(37)20(8-5-13-30-27(28)29)32-25(38)21-11-10-19-14-33(15-23(36)34(19)21)22(35)12-9-18-6-3-2-4-7-18/h2-4,6-7,16,19-21H,5,8-15H2,1H3,(H,32,38)(H4,28,29,30)/t19-,20?,21-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50228718
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES [#6]-n1c(nc2ccccc12)-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6@H]-2-[#6]-[#7](-[#6]-[#6](=O)-[#7]-1-2)-[#6](=O)-[#6]-[#6]-c1ccccc1 Show InChI InChI=1S/C31H38N8O4/c1-37-24-12-6-5-10-22(24)35-29(37)28(42)23(11-7-17-34-31(32)33)36-30(43)25-15-14-21-18-38(19-27(41)39(21)25)26(40)16-13-20-8-3-2-4-9-20/h2-6,8-10,12,21,23,25H,7,11,13-19H2,1H3,(H,36,43)(H4,32,33,34)/t21-,23-,25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076013
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)c1cccc(CC(NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nc3ccccc3s2)c1 Show InChI InChI=1S/C34H34N6O4S/c35-32(36)23-10-6-9-22(17-23)18-26(31(43)34-38-25-11-4-5-12-28(25)45-34)37-33(44)27-15-14-24-19-39(20-30(42)40(24)27)29(41)16-13-21-7-2-1-3-8-21/h1-12,17,24,26-27H,13-16,18-20H2,(H3,35,36)(H,37,44)/t24-,26?,27-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076023
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N5O4S/c27-13-5-4-8-20(24(34)26-28-14-15-36-26)29-25(35)21-11-10-19-16-30(17-23(33)31(19)21)22(32)12-9-18-6-2-1-3-7-18/h1-3,6-7,14-15,19-21H,4-5,8-13,16-17,27H2,(H,29,35)/t19-,20-,21-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 77 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076020
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1ccccn1 Show InChI InChI=1S/C28H35N7O4/c29-28(30)32-16-6-10-22(26(38)21-9-4-5-15-31-21)33-27(39)23-13-12-20-17-34(18-25(37)35(20)23)24(36)14-11-19-7-2-1-3-8-19/h1-5,7-9,15,20,22-23H,6,10-14,16-18H2,(H,33,39)(H4,29,30,32)/t20-,22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076020
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1ccccn1 Show InChI InChI=1S/C28H35N7O4/c29-28(30)32-16-6-10-22(26(38)21-9-4-5-15-31-21)33-27(39)23-13-12-20-17-34(18-25(37)35(20)23)24(36)14-11-19-7-2-1-3-8-19/h1-5,7-9,15,20,22-23H,6,10-14,16-18H2,(H,33,39)(H4,29,30,32)/t20-,22-,23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076014
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cn1c(nc2ccccc12)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C35H37N7O4/c1-40-28-13-6-5-12-26(28)38-34(40)32(45)27(19-23-10-7-11-24(18-23)33(36)37)39-35(46)29-16-15-25-20-41(21-31(44)42(25)29)30(43)17-14-22-8-3-2-4-9-22/h2-13,18,25,27,29H,14-17,19-21H2,1H3,(H3,36,37)(H,39,46)/t25-,27-,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 450 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076017
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nc3ccccc3s2)C1 Show InChI InChI=1S/C33H39N7O4S/c34-33(35)38-16-6-9-22(18-38)17-25(30(43)32-37-24-10-4-5-11-27(24)45-32)36-31(44)26-14-13-23-19-39(20-29(42)40(23)26)28(41)15-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22-23,25-26H,6,9,12-20H2,(H3,34,35)(H,36,44)/t22?,23-,25-,26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 590 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076016
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cn1c(nc2ccccc12)C(=O)[C@H](CC1CCCN(C1)C(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C34H42N8O4/c1-39-27-12-6-5-11-25(27)37-32(39)31(45)26(18-23-10-7-17-40(19-23)34(35)36)38-33(46)28-15-14-24-20-41(21-30(44)42(24)28)29(43)16-13-22-8-3-2-4-9-22/h2-6,8-9,11-12,23-24,26,28H,7,10,13-21H2,1H3,(H3,35,36)(H,38,46)/t23?,24-,26-,28-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076013
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)c1cccc(CC(NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nc3ccccc3s2)c1 Show InChI InChI=1S/C34H34N6O4S/c35-32(36)23-10-6-9-22(17-23)18-26(31(43)34-38-25-11-4-5-12-28(25)45-34)37-33(44)27-15-14-24-19-39(20-30(42)40(24)27)29(41)16-13-21-7-2-1-3-8-21/h1-12,17,24,26-27H,13-16,18-20H2,(H3,35,36)(H,37,44)/t24-,26?,27-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 970 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076019
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cn1c(nc2ccccc12)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C31H38N6O4/c1-35-25-13-6-5-11-23(25)33-30(35)29(40)24(12-7-8-18-32)34-31(41)26-16-15-22-19-36(20-28(39)37(22)26)27(38)17-14-21-9-3-2-4-10-21/h2-6,9-11,13,22,24,26H,7-8,12,14-20,32H2,1H3,(H,34,41)/t22-,24-,26-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.05E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50228717
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES [#6]-n1ccnc1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6@H]-2-[#6]-[#7](-[#6]-[#6](=O)-[#7]-1-2)-[#6](=O)-[#6]-[#6]-c1ccccc1 Show InChI InChI=1S/C27H36N8O4/c1-33-15-14-30-25(33)24(38)20(8-5-13-31-27(28)29)32-26(39)21-11-10-19-16-34(17-23(37)35(19)21)22(36)12-9-18-6-3-2-4-7-18/h2-4,6-7,14-15,19-21H,5,8-13,16-17H2,1H3,(H,32,39)(H4,28,29,31)/t19-,20-,21-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.37E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of human Thrombin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50228718
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES [#6]-n1c(nc2ccccc12)-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6@H]-2-[#6]-[#7](-[#6]-[#6](=O)-[#7]-1-2)-[#6](=O)-[#6]-[#6]-c1ccccc1 Show InChI InChI=1S/C31H38N8O4/c1-37-24-12-6-5-10-22(24)35-29(37)28(42)23(11-7-17-34-31(32)33)36-30(43)25-15-14-21-18-38(19-27(41)39(21)25)26(40)16-13-20-8-3-2-4-9-20/h2-6,8-10,12,21,23,25H,7,11,13-19H2,1H3,(H,36,43)(H4,32,33,34)/t21-,23-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.36E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076019
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cn1c(nc2ccccc12)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C31H38N6O4/c1-35-25-13-6-5-11-23(25)33-30(35)29(40)24(12-7-8-18-32)34-31(41)26-16-15-22-19-36(20-28(39)37(22)26)27(38)17-14-21-9-3-2-4-10-21/h2-6,9-11,13,22,24,26H,7-8,12,14-20,32H2,1H3,(H,34,41)/t22-,24-,26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50076014
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES Cn1c(nc2ccccc12)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1 Show InChI InChI=1S/C35H37N7O4/c1-40-28-13-6-5-12-26(28)38-34(40)32(45)27(19-23-10-7-11-24(18-23)33(36)37)39-35(46)29-16-15-25-20-41(21-31(44)42(25)29)30(43)17-14-22-8-3-2-4-9-22/h2-13,18,25,27,29H,14-17,19-21H2,1H3,(H3,36,37)(H,39,46)/t25-,27-,29-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.87E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50228717
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES [#6]-n1ccnc1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6@H]-2-[#6]-[#7](-[#6]-[#6](=O)-[#7]-1-2)-[#6](=O)-[#6]-[#6]-c1ccccc1 Show InChI InChI=1S/C27H36N8O4/c1-33-15-14-30-25(33)24(38)20(8-5-13-31-27(28)29)32-26(39)21-11-10-19-16-34(17-23(37)35(19)21)22(36)12-9-18-6-3-2-4-7-18/h2-4,6-7,14-15,19-21H,5,8-13,16-17H2,1H3,(H,32,39)(H4,28,29,31)/t19-,20-,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.74E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against human trypsin |
Bioorg Med Chem Lett 9: 835-40 (1999)
BindingDB Entry DOI: 10.7270/Q25Q4V8V |
More data for this
Ligand-Target Pair | |
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