Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50259454' 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)) | BDBM50259454
((1R,5S)-3-Acetyl-7-{4-[2-(2,3,6-trifluoro-phenoxy)...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,(14.43,-10.15,;13.07,-9.44,;13,-7.9,;11.76,-10.26,;11.22,-11.73,;9.51,-11.39,;9.9,-9.97,;9.6,-9.03,;8.13,-9.05,;8.84,-10.56,;10.65,-10.89,;8.31,-12.02,;6.59,-8.99,;5.86,-7.63,;5.77,-10.3,;4.23,-10.24,;3.41,-11.55,;4.14,-12.9,;3.33,-14.2,;1.78,-14.15,;1.06,-12.79,;-.48,-12.73,;1.88,-11.48,;1.16,-10.12,;6.49,-11.66,;6.44,-13.2,;7.8,-12.47,;10.08,-8.29,;11.62,-8.29,;12.39,-6.95,;11.61,-5.62,;12.38,-4.28,;13.92,-4.28,;14.68,-2.94,;16.22,-2.93,;16.98,-1.59,;18.53,-1.6,;19.3,-2.93,;19.3,-.26,;18.52,1.06,;16.97,1.04,;16.19,2.37,;16.22,-.28,;14.68,-.29,;10.06,-5.63,;9.3,-6.97,)| Show InChI InChI=1S/C34H32Cl2F3N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(37)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/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 | 0.790 | 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)) | BDBM50259454
((1R,5S)-3-Acetyl-7-{4-[2-(2,3,6-trifluoro-phenoxy)...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,(14.43,-10.15,;13.07,-9.44,;13,-7.9,;11.76,-10.26,;11.22,-11.73,;9.51,-11.39,;9.9,-9.97,;9.6,-9.03,;8.13,-9.05,;8.84,-10.56,;10.65,-10.89,;8.31,-12.02,;6.59,-8.99,;5.86,-7.63,;5.77,-10.3,;4.23,-10.24,;3.41,-11.55,;4.14,-12.9,;3.33,-14.2,;1.78,-14.15,;1.06,-12.79,;-.48,-12.73,;1.88,-11.48,;1.16,-10.12,;6.49,-11.66,;6.44,-13.2,;7.8,-12.47,;10.08,-8.29,;11.62,-8.29,;12.39,-6.95,;11.61,-5.62,;12.38,-4.28,;13.92,-4.28,;14.68,-2.94,;16.22,-2.93,;16.98,-1.59,;18.53,-1.6,;19.3,-2.93,;19.3,-.26,;18.52,1.06,;16.97,1.04,;16.19,2.37,;16.22,-.28,;14.68,-.29,;10.06,-5.63,;9.3,-6.97,)| Show InChI InChI=1S/C34H32Cl2F3N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(37)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/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 | 54 | 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) |
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