Found 148 hits with Last Name = 'holland' and Initial = 'dr' 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)) | 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
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound towards Thrombin |
J Med Chem 43: 361-8 (2000)
BindingDB Entry DOI: 10.7270/Q2P26XCW |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50072736
((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)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound towards Thrombin |
J Med Chem 43: 361-8 (2000)
BindingDB Entry DOI: 10.7270/Q2P26XCW |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50072736
((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)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound towards Trypsin |
J Med Chem 43: 361-8 (2000)
BindingDB Entry DOI: 10.7270/Q2P26XCW |
More data for this
Ligand-Target Pair | |
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)) | 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 thrombin(FIIa) |
Bioorg Med Chem Lett 8: 3409-14 (1999)
BindingDB Entry DOI: 10.7270/Q27943VV |
More data for this
Ligand-Target Pair | |
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
Inhibitory activity of the compound towards Trypsin |
J Med Chem 43: 361-8 (2000)
BindingDB Entry DOI: 10.7270/Q2P26XCW |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50072741
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)N1CCC(CC1)[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C28H35N7O4S/c29-28(30)33-13-10-19(11-14-33)24(25(38)27-31-12-15-40-27)32-26(39)21-8-7-20-16-34(17-23(37)35(20)21)22(36)9-6-18-4-2-1-3-5-18/h1-5,12,15,19-21,24H,6-11,13-14,16-17H2,(H3,29,30)(H,32,39)/t20-,21-,24-/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
In vitro inhibitory activity against thrombin(FIIa) |
Bioorg Med Chem Lett 8: 3409-14 (1999)
BindingDB Entry DOI: 10.7270/Q27943VV |
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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093310
(3-{4-[5-(2,6-Dimethyl-piperidin-1-yl)-pentyl]-3-ox...)Show SMILES CC1CCCC(C)N1CCCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N Show InChI InChI=1S/C27H36N4O2/c1-19-10-8-11-20(2)30(19)16-6-3-7-17-31-23-14-4-5-15-24(23)33-25(27(31)32)21-12-9-13-22(18-21)26(28)29/h4-5,9,12-15,18-20,25H,3,6-8,10-11,16-17H2,1-2H3,(H3,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of coagulation factor Xa. |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093310
(3-{4-[5-(2,6-Dimethyl-piperidin-1-yl)-pentyl]-3-ox...)Show SMILES CC1CCCC(C)N1CCCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N Show InChI InChI=1S/C27H36N4O2/c1-19-10-8-11-20(2)30(19)16-6-3-7-17-31-23-14-4-5-15-24(23)33-25(27(31)32)21-12-9-13-22(18-21)26(28)29/h4-5,9,12-15,18-20,25H,3,6-8,10-11,16-17H2,1-2H3,(H3,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
Compound was tested for in vitro inhibitory activity against Prothrombinase |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
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 | |
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
Inhibitory activity of the compound towards Thrombin |
J Med Chem 43: 361-8 (2000)
BindingDB Entry DOI: 10.7270/Q2P26XCW |
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
In vitro inhibitory activity against thrombin(FIIa) |
Bioorg Med Chem Lett 8: 3409-14 (1999)
BindingDB Entry DOI: 10.7270/Q27943VV |
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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093302
(3-{4-[4-(2,6-Dimethyl-piperidin-1-yl)-butyl]-3-oxo...)Show SMILES CC1CCCC(C)N1CCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N Show InChI InChI=1S/C26H34N4O2/c1-18-9-7-10-19(2)29(18)15-5-6-16-30-22-13-3-4-14-23(22)32-24(26(30)31)20-11-8-12-21(17-20)25(27)28/h3-4,8,11-14,17-19,24H,5-7,9-10,15-16H2,1-2H3,(H3,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of coagulation factor Xa. |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
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
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| 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
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| CHEMBL
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PC sid
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| 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)) | BDBM50072736
((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)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1 | PDB
UniProtKB/SwissProt
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound towards Thrombin |
J Med Chem 43: 361-8 (2000)
BindingDB Entry DOI: 10.7270/Q2P26XCW |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50072736
((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)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 30 | 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 thrombin(FIIa) |
Bioorg Med Chem Lett 8: 3409-14 (1999)
BindingDB Entry DOI: 10.7270/Q27943VV |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50215301
(CHEMBL3349354)Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)C(=O)CCc1ccccc1)C(=O)N[C@H](C(=O)c1nccs1)[C@@]1([H])CC[C@H](N)CC1 |wU:4.23,36.40,1.0,32.36,wD:24.26,(11.74,-.27,;11.55,-2.13,;13.01,-1.64,;13.92,-2.88,;13.02,-4.12,;11.56,-3.66,;10.22,-4.44,;10.22,-5.99,;8.88,-3.68,;8.88,-2.14,;10.2,-1.36,;7.54,-1.36,;7.54,.18,;6.2,-2.14,;4.87,-1.38,;3.54,-2.16,;2.2,-1.39,;.87,-2.16,;.87,-3.7,;2.2,-4.47,;3.54,-3.7,;13.5,-5.6,;12.49,-6.74,;15.02,-5.9,;15.5,-7.37,;17.01,-7.69,;18.04,-6.53,;17.5,-9.15,;16.6,-10.4,;17.52,-11.64,;18.97,-11.16,;18.97,-9.62,;14.43,-8.42,;13.98,-6.94,;12.91,-8.14,;11.93,-9.31,;12.45,-10.76,;11.46,-11.95,;13.97,-11.04,;14.96,-9.85,)| Show InChI InChI=1S/C28H35N5O4S/c29-20-9-7-19(8-10-20)25(26(36)28-30-14-15-38-28)31-27(37)22-12-11-21-16-32(17-24(35)33(21)22)23(34)13-6-18-4-2-1-3-5-18/h1-5,14-15,19-22,25H,6-13,16-17,29H2,(H,31,37)/t19-,20-,21-,22-,25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| n/a | n/a | 33 | 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 thrombin(FIIa) |
Bioorg Med Chem Lett 8: 3409-14 (1999)
BindingDB Entry DOI: 10.7270/Q27943VV |
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
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PC sid
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Similars
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| 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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093306
(3-{4-[5-(2,5-Dimethyl-pyrrolidin-1-yl)-pentyl]-3-o...)Show SMILES CC1CCC(C)N1CCCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N Show InChI InChI=1S/C26H34N4O2/c1-18-13-14-19(2)29(18)15-6-3-7-16-30-22-11-4-5-12-23(22)32-24(26(30)31)20-9-8-10-21(17-20)25(27)28/h4-5,8-12,17-19,24H,3,6-7,13-16H2,1-2H3,(H3,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of coagulation factor Xa. |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
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
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PC sid
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Similars
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| 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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093313
(3-[3-Oxo-4-(5-piperidin-1-yl-pentyl)-3,4-dihydro-2...)Show SMILES NC(=N)c1cccc(c1)C1Oc2ccccc2N(CCCCCN2CCCCC2)C1=O Show InChI InChI=1S/C25H32N4O2/c26-24(27)20-11-9-10-19(18-20)23-25(30)29(21-12-3-4-13-22(21)31-23)17-8-2-7-16-28-14-5-1-6-15-28/h3-4,9-13,18,23H,1-2,5-8,14-17H2,(H3,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 53 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of coagulation factor Xa. |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093312
(3-{4-[6-(2,6-Dimethyl-piperidin-1-yl)-hexyl]-3-oxo...)Show SMILES CC1CCCC(C)N1CCCCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N Show InChI InChI=1S/C28H38N4O2/c1-20-11-9-12-21(2)31(20)17-7-3-4-8-18-32-24-15-5-6-16-25(24)34-26(28(32)33)22-13-10-14-23(19-22)27(29)30/h5-6,10,13-16,19-21,26H,3-4,7-9,11-12,17-18H2,1-2H3,(H3,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of coagulation factor Xa. |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50072737
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)c1cccc(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)C(=O)c2nccs2)c1 Show InChI InChI=1S/C30H32N6O4S/c31-28(32)21-8-4-7-20(15-21)16-23(27(39)30-33-13-14-41-30)34-29(40)24-11-10-22-17-35(18-26(38)36(22)24)25(37)12-9-19-5-2-1-3-6-19/h1-8,13-15,22-24H,9-12,16-18H2,(H3,31,32)(H,34,40)/t22-,23-,24-/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
In vitro inhibitory activity against thrombin(FIIa) |
Bioorg Med Chem Lett 8: 3409-14 (1999)
BindingDB Entry DOI: 10.7270/Q27943VV |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093309
(3-[4-(5-Diisopropylamino-pentyl)-3-oxo-3,4-dihydro...)Show SMILES CC(C)N(CCCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N)C(C)C Show InChI InChI=1S/C26H36N4O2/c1-18(2)29(19(3)4)15-8-5-9-16-30-22-13-6-7-14-23(22)32-24(26(30)31)20-11-10-12-21(17-20)25(27)28/h6-7,10-14,17-19,24H,5,8-9,15-16H2,1-4H3,(H3,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of coagulation factor Xa. |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50072739
((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)c2nccs2)C1 Show InChI InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22+,23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 137 | 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 thrombin(FIIa) |
Bioorg Med Chem Lett 8: 3409-14 (1999)
BindingDB Entry DOI: 10.7270/Q27943VV |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50072742
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)Show SMILES NC(=N)N1CCC(CC1)[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C28H35N7O4S/c29-28(30)33-13-10-19(11-14-33)24(25(38)27-31-12-15-40-27)32-26(39)21-8-7-20-16-34(17-23(37)35(20)21)22(36)9-6-18-4-2-1-3-5-18/h1-5,12,15,19-21,24H,6-11,13-14,16-17H2,(H3,29,30)(H,32,39)/t20-,21-,24+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 150 | 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 thrombin(FIIa) |
Bioorg Med Chem Lett 8: 3409-14 (1999)
BindingDB Entry DOI: 10.7270/Q27943VV |
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 | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093299
(3-[4-(5-Morpholin-4-yl-pentyl)-3-oxo-3,4-dihydro-2...)Show SMILES NC(=N)c1cccc(c1)C1Oc2ccccc2N(CCCCCN2CCOCC2)C1=O Show InChI InChI=1S/C24H30N4O3/c25-23(26)19-8-6-7-18(17-19)22-24(29)28(20-9-2-3-10-21(20)31-22)12-5-1-4-11-27-13-15-30-16-14-27/h2-3,6-10,17,22H,1,4-5,11-16H2,(H3,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of coagulation factor Xa. |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50291640
(CHEMBL274146 | Dipeptide Ligand)Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(N)=O Show InChI InChI=1S/C29H35N4O16P3/c1-17(34)31-25(15-19-4-10-22(11-5-19)48-51(41,42)43)28(36)33-26(16-20-6-12-23(13-7-20)49-52(44,45)46)29(37)32-24(27(30)35)14-18-2-8-21(9-3-18)47-50(38,39)40/h2-13,24-26H,14-16H2,1H3,(H2,30,35)(H,31,34)(H,32,37)(H,33,36)(H2,38,39,40)(H2,41,42,43)(H2,44,45,46)/t24-,25-,26-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-labeled phosphopeptide binding to a Src protein tryrosine kinase SH2 domain. |
Bioorg Med Chem Lett 7: 1107-1112 (1997)
Article DOI: 10.1016/S0960-894X(97)00190-X
BindingDB Entry DOI: 10.7270/Q24F1QR8 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50093302
(3-{4-[4-(2,6-Dimethyl-piperidin-1-yl)-butyl]-3-oxo...)Show SMILES CC1CCCC(C)N1CCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N Show InChI InChI=1S/C26H34N4O2/c1-18-9-7-10-19(2)29(18)15-5-6-16-30-22-13-3-4-14-23(22)32-24(26(30)31)20-11-8-12-21(17-20)25(27)28/h3-4,8,11-14,17-19,24H,5-7,9-10,15-16H2,1-2H3,(H3,27,28) | 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 | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against trypsin |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Homo sapiens (Human)) | BDBM50093310
(3-{4-[5-(2,6-Dimethyl-piperidin-1-yl)-pentyl]-3-ox...)Show SMILES CC1CCCC(C)N1CCCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N Show InChI InChI=1S/C27H36N4O2/c1-19-10-8-11-20(2)30(19)16-6-3-7-17-31-23-14-4-5-15-24(23)33-25(27(31)32)21-12-9-13-22(18-21)26(28)29/h4-5,9,12-15,18-20,25H,3,6-8,10-11,16-17H2,1-2H3,(H3,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against trypsin |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
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 | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50060738
(2-[2-(4-Carboxy-2-{4-carboxy-2-[(R)-3-carboxy-2-(4...)Show SMILES CCC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)[C@@H](CC(O)=O)Cc1ccc(OP(O)(O)=O)cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C32H45N4O18P/c1-3-16(2)27(31(48)35-22(32(49)50)10-13-25(41)42)36-30(47)21(9-12-24(39)40)34-29(46)20(8-11-23(37)38)33-28(45)18(15-26(43)44)14-17-4-6-19(7-5-17)54-55(51,52)53/h4-7,16,18,20-22,27H,3,8-15H2,1-2H3,(H,33,45)(H,34,46)(H,35,48)(H,36,47)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16?,18-,20?,21?,22?,27?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-phosphopeptide binding to Src SH2 domain. |
J Med Chem 40: 3719-25 (1997)
Article DOI: 10.1021/jm970402q
BindingDB Entry DOI: 10.7270/Q2D21WQK |
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 | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50060735
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-phosphopeptide binding to Src SH2 domain. |
J Med Chem 40: 3719-25 (1997)
Article DOI: 10.1021/jm970402q
BindingDB Entry DOI: 10.7270/Q2D21WQK |
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)) | BDBM50093306
(3-{4-[5-(2,5-Dimethyl-pyrrolidin-1-yl)-pentyl]-3-o...)Show SMILES CC1CCC(C)N1CCCCCN1C(=O)C(Oc2ccccc12)c1cccc(c1)C(N)=N Show InChI InChI=1S/C26H34N4O2/c1-18-13-14-19(2)29(18)15-6-3-7-16-30-22-11-4-5-12-23(22)32-24(26(30)31)20-9-8-10-21(17-20)25(27)28/h4-5,8-12,17-19,24H,3,6-7,13-16H2,1-2H3,(H3,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 760 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against trypsin |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50060736
((S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)...)Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCCC1CCCCC1 Show InChI InChI=1S/C25H38N3O9P/c1-17(29)27-22(16-19-9-11-20(12-10-19)37-38(34,35)36)25(33)28-21(13-14-23(30)31)24(32)26-15-5-8-18-6-3-2-4-7-18/h9-12,18,21-22H,2-8,13-16H2,1H3,(H,26,32)(H,27,29)(H,28,33)(H,30,31)(H2,34,35,36)/t21-,22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-phosphopeptide binding to Src SH2 domain. |
J Med Chem 40: 3719-25 (1997)
Article DOI: 10.1021/jm970402q
BindingDB Entry DOI: 10.7270/Q2D21WQK |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50093308
(2-(3-Aminomethyl-phenyl)-4-[5-(2,6-dimethyl-piperi...)Show SMILES CC1CCCC(C)N1CCCCCN1C(=O)C(Oc2ccccc12)c1cccc(CN)c1 Show InChI InChI=1S/C27H37N3O2/c1-20-10-8-11-21(2)29(20)16-6-3-7-17-30-24-14-4-5-15-25(24)32-26(27(30)31)23-13-9-12-22(18-23)19-28/h4-5,9,12-15,18,20-21,26H,3,6-8,10-11,16-17,19,28H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 840 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibition of coagulation factor Xa. |
J Med Chem 43: 4063-70 (2000)
BindingDB Entry DOI: 10.7270/Q2W66K1H |
More data for this
Ligand-Target Pair | |
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