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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 = 'BDBM50252299'   
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))
BDBM50252299
PNG
((S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(...)
Show SMILES COCCOCC(=O)N1CCN(CC1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r|
Show InChI InChI=1S/C35H44ClN7O5/c1-23-18-27(41-10-7-26(8-11-41)42-12-14-43(15-13-42)31(45)22-48-17-16-47-2)20-29-33(23)40-34(39-29)32-28(6-9-37-35(32)46)38-21-30(44)24-4-3-5-25(36)19-24/h3-6,9,18-20,26,30,44H,7-8,10-17,21-22H2,1-2H3,(H,39,40)(H2,37,38,46)/t30-/m1/s1
PDB
MMDB

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n/an/a 3n/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