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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A' and Ligand = 'BDBM50252301'   
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))
BDBM50252301
PNG
((S)-methyl 4-(1-(2-(4-(2-(3-chlorophenyl)-2-hydrox...)
Show SMILES COC(=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/C32H38ClN7O4/c1-20-16-24(38-10-7-23(8-11-38)39-12-14-40(15-13-39)32(43)44-2)18-26-29(20)37-30(36-26)28-25(6-9-34-31(28)42)35-19-27(41)21-4-3-5-22(33)17-21/h3-6,9,16-18,23,27,41H,7-8,10-15,19H2,1-2H3,(H,36,37)(H2,34,35,42)/t27-/m1/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 3.5n/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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50252301
PNG
((S)-methyl 4-(1-(2-(4-(2-(3-chlorophenyl)-2-hydrox...)
Show SMILES COC(=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/C32H38ClN7O4/c1-20-16-24(38-10-7-23(8-11-38)39-12-14-40(15-13-39)32(43)44-2)18-26-29(20)37-30(36-26)28-25(6-9-34-31(28)42)35-19-27(41)21-4-3-5-22(33)17-21/h3-6,9,16-18,23,27,41H,7-8,10-15,19H2,1-2H3,(H,36,37)(H2,34,35,42)/t27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay


Bioorg Med Chem Lett 20: 1744-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.087
BindingDB Entry DOI: 10.7270/Q2MW2H95
More data for this
Ligand-Target Pair