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BDBM50004406 CHEMBL94596::{1-[1-{1-Cyclohexylmethyl-2-hydroxy-3-[3-methyl-1-(2-morpholin-4-yl-ethylcarbamoyl)-butane-1-sulfonyl]-propylcarbamoyl}-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

SMILES: CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)(=O)C[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=XYHGSCQMKHVELZ-CRDZJPMBSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004406   
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))
BDBM50004406
PNG
(CHEMBL94596 | {1-[1-{1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)(=O)C[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/C42H67N7O9S/c1-29(2)22-37(40(53)44-16-17-49-18-20-57-21-19-49)59(55,56)27-36(50)33(23-30-12-8-6-9-13-30)46-39(52)35(25-32-26-43-28-45-32)47-38(51)34(24-31-14-10-7-11-15-31)48-41(54)58-42(3,4)5/h7,10-11,14-15,26,28-30,33-37,50H,6,8-9,12-13,16-25,27H2,1-5H3,(H,43,45)(H,44,53)(H,46,52)(H,47,51)(H,48,54)/t33-,34-,35-,36-,37?/m0/s1
PDB
MMDB

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Similars

Article
PubMed
n/an/a 77n/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