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BDBM50002994 2-Benzyl-N-[1-[1-cyclohexylmethyl-2-hydroxy-4-(pyridin-2-ylsulfanyl)-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-3-(2-methyl-propane-2-sulfonyl)-propionamide::CHEMBL333706

SMILES: CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1

InChI Key: InChIKey=PKLACMNPILZKAG-DNUNIWOASA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50002994   
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))
BDBM50002994
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-hydroxy-4-(pyr...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Show InChI InChI=1S/C36H51N5O5S2/c1-36(2,3)48(45,46)24-28(20-26-12-6-4-7-13-26)34(43)41-31(22-29-23-37-25-39-29)35(44)40-30(21-27-14-8-5-9-15-27)32(42)17-19-47-33-16-10-11-18-38-33/h4,6-7,10-13,16,18,23,25,27-28,30-32,42H,5,8-9,14-15,17,19-22,24H2,1-3H3,(H,37,39)(H,40,44)(H,41,43)/t28-,30+,31+,32+/m1/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 46n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)