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BDBM50004414 CHEMBL96867::{1-[1-{1-Cyclohexylmethyl-3-[(2-dimethylamino-ethylcarbamoyl)-methylsulfanyl]-2-hydroxy-propylcarbamoyl}-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester; hydrate

SMILES: CN(C)CCNC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

InChI Key: InChIKey=IXXYABZMVOOTJB-ORYMTKCHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004414   
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))
BDBM50004414
PNG
(CHEMBL96867 | {1-[1-{1-Cyclohexylmethyl-3-[(2-dime...)
Show SMILES CN(C)CCNC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H57N7O6S/c1-36(2,3)49-35(48)42-29(19-26-14-10-7-11-15-26)33(46)41-30(20-27-21-37-24-39-27)34(47)40-28(18-25-12-8-6-9-13-25)31(44)22-50-23-32(45)38-16-17-43(4)5/h7,10-11,14-15,21,24-25,28-31,44H,6,8-9,12-13,16-20,22-23H2,1-5H3,(H,37,39)(H,38,45)(H,40,47)(H,41,46)(H,42,48)/t28-,29-,30-,31-/m0/s1
PDB
MMDB

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PC sid
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Similars

Article
PubMed
n/an/a 161n/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