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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50457179'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50457179
PNG
(CHEMBL4204461)
Show SMILES CN(C)c1ccc(cc1Cl)N1C(=O)CN(Cc2ccc(F)cc2)C1=S
Show InChI InChI=1S/C18H17ClFN3OS/c1-21(2)16-8-7-14(9-15(16)19)23-17(24)11-22(18(23)25)10-12-3-5-13(20)6-4-12/h3-9H,10-11H2,1-2H3
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.28E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 8: 886-891 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00230
BindingDB Entry DOI: 10.7270/Q280556R
More data for this
Ligand-Target Pair