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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 = 'BDBM50355394'   
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))
BDBM50355394
PNG
(CHEMBL1834663)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
Show InChI InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
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PC cid
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Article
PubMed
n/an/a<100n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using DBF as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50355394
PNG
(CHEMBL1834663)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
Show InChI InChI=1S/C23H26Cl2N6O3/c1-30(2)12-14-7-6-8-15(9-14)28-18-11-19(27-13-26-18)31(3)23(32)29-22-20(24)16(33-4)10-17(34-5)21(22)25/h6-11,13H,12H2,1-5H3,(H,29,32)(H,26,27,28)
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using DBF as substrate


J Med Chem 54: 7066-83 (2011)


Article DOI: 10.1021/jm2006222
BindingDB Entry DOI: 10.7270/Q22N52N1
More data for this
Ligand-Target Pair