Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50259433' 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)) | BDBM50259433
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(Cc1cccc(OC)c1C)C1CC1)=C(C2)c1ccc(OCCCOCc2ccccc2OC)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:27,TLB:27:25:7:3.4.2,THB:47:3:7:8.25.26,9:8:7:3.4.2,(8.96,-14.22,;8.96,-12.68,;10.68,-13.02,;11.22,-11.55,;10.11,-12.18,;8.3,-11.85,;6.76,-11.85,;7.76,-13.31,;7.58,-10.34,;6.04,-10.28,;5.32,-8.92,;5.22,-11.59,;3.68,-11.53,;2.87,-12.84,;3.6,-14.19,;2.78,-15.49,;1.24,-15.44,;.52,-14.08,;-1.02,-14.02,;-1.74,-12.66,;1.33,-12.77,;.62,-11.41,;5.94,-12.95,;5.89,-14.48,;7.25,-13.76,;8.55,-10.03,;9.19,-11.19,;9.53,-9.58,;11.07,-9.58,;11.84,-8.24,;11.07,-6.91,;11.83,-5.57,;13.37,-5.57,;14.13,-4.23,;15.67,-4.22,;16.44,-2.89,;17.98,-2.88,;18.74,-1.54,;17.97,-.23,;18.73,1.1,;20.28,1.12,;21.05,-.21,;20.29,-1.54,;21.06,-2.88,;20.29,-4.21,;9.52,-6.92,;8.76,-8.26,;12.52,-10.73,;13.88,-11.44,;12.46,-9.19,)| Show InChI InChI=1S/C39H47N3O6/c1-26-29(10-7-12-36(26)45-3)22-42(32-15-16-32)39(44)38-34(21-31-23-41(27(2)43)24-35(38)40-31)28-13-17-33(18-14-28)48-20-8-19-47-25-30-9-5-6-11-37(30)46-4/h5-7,9-14,17-18,31-32,35,40H,8,15-16,19-25H2,1-4H3/t31-,35-/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 | 0.620 | 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 | |
Renin
(Homo sapiens (Human)) | BDBM50259433
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(Cc1cccc(OC)c1C)C1CC1)=C(C2)c1ccc(OCCCOCc2ccccc2OC)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:27,TLB:27:25:7:3.4.2,THB:47:3:7:8.25.26,9:8:7:3.4.2,(8.96,-14.22,;8.96,-12.68,;10.68,-13.02,;11.22,-11.55,;10.11,-12.18,;8.3,-11.85,;6.76,-11.85,;7.76,-13.31,;7.58,-10.34,;6.04,-10.28,;5.32,-8.92,;5.22,-11.59,;3.68,-11.53,;2.87,-12.84,;3.6,-14.19,;2.78,-15.49,;1.24,-15.44,;.52,-14.08,;-1.02,-14.02,;-1.74,-12.66,;1.33,-12.77,;.62,-11.41,;5.94,-12.95,;5.89,-14.48,;7.25,-13.76,;8.55,-10.03,;9.19,-11.19,;9.53,-9.58,;11.07,-9.58,;11.84,-8.24,;11.07,-6.91,;11.83,-5.57,;13.37,-5.57,;14.13,-4.23,;15.67,-4.22,;16.44,-2.89,;17.98,-2.88,;18.74,-1.54,;17.97,-.23,;18.73,1.1,;20.28,1.12,;21.05,-.21,;20.29,-1.54,;21.06,-2.88,;20.29,-4.21,;9.52,-6.92,;8.76,-8.26,;12.52,-10.73,;13.88,-11.44,;12.46,-9.19,)| Show InChI InChI=1S/C39H47N3O6/c1-26-29(10-7-12-36(26)45-3)22-42(32-15-16-32)39(44)38-34(21-31-23-41(27(2)43)24-35(38)40-31)28-13-17-33(18-14-28)48-20-8-19-47-25-30-9-5-6-11-37(30)46-4/h5-7,9-14,17-18,31-32,35,40H,8,15-16,19-25H2,1-4H3/t31-,35-/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 | 29 | 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 | |