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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 = 'BDBM50252142'   
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))
BDBM50252142
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES COC1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C27H30ClN5O3/c1-16-12-19(33-10-7-20(36-2)8-11-33)14-22-25(16)32-26(31-22)24-21(6-9-29-27(24)35)30-15-23(34)17-4-3-5-18(28)13-17/h3-6,9,12-14,20,23,34H,7-8,10-11,15H2,1-2H3,(H,31,32)(H2,29,30,35)/t23-/m1/s1
PDB
MMDB

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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4075-80 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.104
BindingDB Entry DOI: 10.7270/Q2V40V03
More data for this
Ligand-Target Pair