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PubMed code 21447734

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
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))
BDBM50117922
PNG
((1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)...)
Show SMILES COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C |r|
Show InChI InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
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PDB
Article
PubMed
280n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculosomes in presence of 1 mM NADPH


Drug Metab Dispos 39: 1188-95 (2011)


Article DOI: 10.1124/dmd.111.038505
BindingDB Entry DOI: 10.7270/Q29888QX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50088498
PNG
(CHEMBL3526662)
Show SMILES CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C26H34FN3O/c1-18(2)25-21-11-10-20(27)17-19(21)12-13-26(25,31)14-16-30(3)15-6-9-24-28-22-7-4-5-8-23(22)29-24/h4-5,7-8,10-11,17-18,25,31H,6,9,12-16H2,1-3H3,(H,28,29)/t25-,26-/m0/s1
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
820n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculosomes in presence of 1 mM NADPH


Drug Metab Dispos 39: 1188-95 (2011)


Article DOI: 10.1124/dmd.111.038505
BindingDB Entry DOI: 10.7270/Q29888QX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%