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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50255062'   
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 3A4


(Homo sapiens (Human))
BDBM50255062
PNG
(CHEMBL465925 | {3-[4-((3R,5S)-3,5-Dimethyl-piperaz...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(Cc3ccc(F)cc3)CC2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C31H37FN4O/c1-22-19-35(20-23(2)34-22)21-26-5-9-27(10-6-26)29-4-3-15-33-30(29)31(37)36-16-13-25(14-17-36)18-24-7-11-28(32)12-8-24/h3-12,15,22-23,25,34H,13-14,16-21H2,1-2H3/t22-,23+
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Article
PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50255062
PNG
(CHEMBL465925 | {3-[4-((3R,5S)-3,5-Dimethyl-piperaz...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(Cc3ccc(F)cc3)CC2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C31H37FN4O/c1-22-19-35(20-23(2)34-22)21-26-5-9-27(10-6-26)29-4-3-15-33-30(29)31(37)36-16-13-25(14-17-36)18-24-7-11-28(32)12-8-24/h3-12,15,22-23,25,34H,13-14,16-21H2,1-2H3/t22-,23+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate


Bioorg Med Chem Lett 18: 6429-36 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.072
BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
More data for this
Ligand-Target Pair