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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A' and Ligand = 'BDBM50022079'   
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 3A


(Homo sapiens (Human))
BDBM50022079
PNG
(CHEMBL3298836)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H27ClFN5O/c1-2-24-26(34-18-20(28)5-12-25(34)31-24)27(35)30-17-19-3-8-22(9-4-19)32-13-15-33(16-14-32)23-10-6-21(29)7-11-23/h3-12,18H,2,13-17H2,1H3,(H,30,35)
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n/an/a 490n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair