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PubMed code 15177477

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))
BDBM11578
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-phenylpyr...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1ccccc1
Show InChI InChI=1S/C17H14Cl2N4/c18-11-6-7-12(14(19)8-11)15-13(9-20)16(21)23-17(22-15)10-4-2-1-3-5-10/h1-8H,9,20H2,(H2,21,22,23)
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Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome Cytochrome P3A4


Bioorg Med Chem Lett 14: 3575-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.048
BindingDB Entry DOI: 10.7270/Q27H1J2V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50148637
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-N2-(2-metho...)
Show SMILES COCCN(C)c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H19Cl2N5O/c1-22(5-6-23-2)15-20-13(11(8-18)14(19)21-15)10-4-3-9(16)7-12(10)17/h3-4,7H,5-6,8,18H2,1-2H3,(H2,19,20,21)
PDB
MMDB

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome cytochrome P450 3A4


Bioorg Med Chem Lett 14: 3575-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.048
BindingDB Entry DOI: 10.7270/Q27H1J2V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%