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BDBM50004404 CHEMBL317370::{1-[1-{1-Cyclohexylmethyl-2-hydroxy-3-[(1-oxy-1-aza-bicyclo[2.2.2]oct-3-ylcarbamoyl)-methanesulfonyl]-propylcarbamoyl}-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1C[N+]2([O-])CCC1CC2

InChI Key: InChIKey=CFQJOCYCVRMDEC-JMCMPXHESA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004404   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (human))
BDBM50004404
PNG
(CHEMBL317370 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1C[N+]2([O-])CCC1CC2
Show InChI InChI=1S/C39H59N7O9S/c1-39(2,3)55-38(51)45-31(19-27-12-8-5-9-13-27)36(49)44-32(20-29-21-40-25-41-29)37(50)43-30(18-26-10-6-4-7-11-26)34(47)23-56(53,54)24-35(48)42-33-22-46(52)16-14-28(33)15-17-46/h5,8-9,12-13,21,25-26,28,30-34,47H,4,6-7,10-11,14-20,22-24H2,1-3H3,(H,40,41)(H,42,48)(H,43,50)(H,44,49)(H,45,51)/t28?,30-,31-,32-,33?,34-,46?/m0/s1
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Similars

Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 35: 2772-81 (1992)


Article DOI: 10.1021/jm00093a009
BindingDB Entry DOI: 10.7270/Q2D50KWR
More data for this
Ligand-Target Pair