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BDBM50004401 2-{3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-3-(1H-imidazol-4-yl)-propionylamino]-4-cyclohexyl-2-hydroxy-butylsulfanyl}-4-methyl-pentanoic acid ethyl ester; hydrate::CHEMBL318113

SMILES: CCOC(=O)[C@@H](CC(C)C)SC[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=PVTFSFOLZGVZIC-PMUGGPHNSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004401   
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))
BDBM50004401
PNG
(2-{3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propi...)
Show SMILES CCOC(=O)[C@@H](CC(C)C)SC[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/C38H59N5O7S/c1-7-49-36(47)33(18-25(2)3)51-23-32(44)29(19-26-14-10-8-11-15-26)41-35(46)31(21-28-22-39-24-40-28)42-34(45)30(20-27-16-12-9-13-17-27)43-37(48)50-38(4,5)6/h9,12-13,16-17,22,24-26,29-33,44H,7-8,10-11,14-15,18-21,23H2,1-6H3,(H,39,40)(H,41,46)(H,42,45)(H,43,48)/t29-,30-,31-,32-,33+/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 305n/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