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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 = 'BDBM50252297'   
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))
BDBM50252297
PNG
((S)-3-(6-(4-(4-acetylpiperazin-1-yl)piperidin-1-yl...)
Show SMILES CC(=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/C32H38ClN7O3/c1-20-16-25(39-10-7-24(8-11-39)40-14-12-38(13-15-40)21(2)41)18-27-30(20)37-31(36-27)29-26(6-9-34-32(29)43)35-19-28(42)22-4-3-5-23(33)17-22/h3-6,9,16-18,24,28,42H,7-8,10-15,19H2,1-2H3,(H,36,37)(H2,34,35,43)/t28-/m1/s1
PDB
MMDB

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PC cid
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Article
PubMed
n/an/a 0.800n/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