Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50259447' 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 |
Renin
(Homo sapiens (Human)) | BDBM50259447
((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-phenoxy)-ethoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccccc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(13.19,-10.07,;11.82,-9.35,;11.76,-7.81,;10.52,-10.18,;9.98,-11.65,;8.26,-11.31,;8.67,-9.91,;8.26,-8.98,;6.88,-8.96,;7.6,-10.47,;9.41,-10.8,;7.07,-11.94,;5.34,-8.91,;4.62,-7.55,;4.52,-10.21,;2.98,-10.16,;2.17,-11.46,;2.9,-12.81,;2.08,-14.12,;.54,-14.07,;-.18,-12.7,;-1.72,-12.65,;.63,-11.4,;-.08,-10.04,;5.25,-11.57,;5.2,-13.11,;6.56,-12.39,;8.84,-8.2,;10.38,-8.2,;11.14,-6.87,;10.37,-5.54,;11.13,-4.2,;12.67,-4.19,;13.44,-2.85,;14.98,-2.85,;15.74,-1.51,;14.97,-.19,;15.73,1.13,;17.28,1.15,;18.05,-.18,;17.29,-1.51,;18.06,-2.85,;8.82,-5.55,;8.06,-6.88,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-24-17-27(22-9-13-26(14-10-22)43-15-16-44-31-8-3-2-6-28(31)35)32(30(20-39)38-24)34(42)40(25-11-12-25)18-23-5-4-7-29(36)33(23)37/h2-10,13-14,24-25,30,38H,11-12,15-20H2,1H3/t24-,30-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Actelion Pharmaceuticals Ltd.
Curated by ChEMBL
| Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay |
J Med Chem 52: 3689-702 (2009)
Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50259447
((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-phenoxy)-ethoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccccc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(13.19,-10.07,;11.82,-9.35,;11.76,-7.81,;10.52,-10.18,;9.98,-11.65,;8.26,-11.31,;8.67,-9.91,;8.26,-8.98,;6.88,-8.96,;7.6,-10.47,;9.41,-10.8,;7.07,-11.94,;5.34,-8.91,;4.62,-7.55,;4.52,-10.21,;2.98,-10.16,;2.17,-11.46,;2.9,-12.81,;2.08,-14.12,;.54,-14.07,;-.18,-12.7,;-1.72,-12.65,;.63,-11.4,;-.08,-10.04,;5.25,-11.57,;5.2,-13.11,;6.56,-12.39,;8.84,-8.2,;10.38,-8.2,;11.14,-6.87,;10.37,-5.54,;11.13,-4.2,;12.67,-4.19,;13.44,-2.85,;14.98,-2.85,;15.74,-1.51,;14.97,-.19,;15.73,1.13,;17.28,1.15,;18.05,-.18,;17.29,-1.51,;18.06,-2.85,;8.82,-5.55,;8.06,-6.88,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-24-17-27(22-9-13-26(14-10-22)43-15-16-44-31-8-3-2-6-28(31)35)32(30(20-39)38-24)34(42)40(25-11-12-25)18-23-5-4-7-29(36)33(23)37/h2-10,13-14,24-25,30,38H,11-12,15-20H2,1H3/t24-,30-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 384 | n/a | n/a | n/a | n/a | n/a | n/a |
Actelion Pharmaceuticals Ltd.
Curated by ChEMBL
| Assay Description Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay |
J Med Chem 52: 3689-702 (2009)
Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391 |
More data for this Ligand-Target Pair | 3D Structure (docked) |