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BDBM50004405 CHEMBL91839::{1-[1-{1-Cyclohexylmethyl-2-hydroxy-3-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethylsulfanyl]-propylcarbamoyl}-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester; hydrate

SMILES: CN1CCN(CC1)C(=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=PGEVIHBMXCRGGJ-YDPTYEFTSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004405   
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))
BDBM50004405
PNG
(CHEMBL91839 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CN1CCN(CC1)C(=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/C37H57N7O6S/c1-37(2,3)50-36(49)42-30(20-27-13-9-6-10-14-27)34(47)41-31(21-28-22-38-25-39-28)35(48)40-29(19-26-11-7-5-8-12-26)32(45)23-51-24-33(46)44-17-15-43(4)16-18-44/h6,9-10,13-14,22,25-26,29-32,45H,5,7-8,11-12,15-21,23-24H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t29-,30-,31-,32-/m0/s1
PDB
MMDB

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Similars

Article
PubMed
n/an/a 29n/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