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PubMed code 18625554

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 3A


(Homo sapiens (human))
BDBM50261746
PNG
(3-chloro-5-(6-chloro-2-fluoro-3-((6-methyl-5-oxo-5...)
Show SMILES CC1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)=NNC1=O
Show InChI InChI=1S/C18H12Cl2FN3O3/c1-9-18(25)24-23-15(26-9)6-11-2-3-14(20)17(16(11)21)27-13-5-10(8-22)4-12(19)7-13/h2-5,7,9H,6H2,1H3,(H,24,25)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4348-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.080
BindingDB Entry DOI: 10.7270/Q2ZK5GG4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50261877
PNG
(3-chloro-5-(2-fluoro-6-methyl-3-((4-methyl-5-oxo-4...)
Show SMILES Cc1ccc(Cc2n[nH]c(=O)n2C)c(F)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C18H14ClFN4O2/c1-10-3-4-12(7-15-22-23-18(25)24(15)2)16(20)17(10)26-14-6-11(9-21)5-13(19)8-14/h3-6,8H,7H2,1-2H3,(H,23,25)
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PC cid
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UniChem

Similars

Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4348-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.080
BindingDB Entry DOI: 10.7270/Q2ZK5GG4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%