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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50172462'   
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 2C9


(Homo sapiens (Human))
BDBM50172462
PNG
(1-[2-Fluoro-4'-(4-trifluoromethyl-cyclohexyloxy)-b...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(OC2CCC(CC2)C(F)(F)F)cc1 |(5.41,-14.61,;4.08,-15.38,;4.08,-16.92,;2.74,-14.63,;1.31,-14.05,;2.4,-12.96,;1.41,-15.41,;.08,-14.64,;-1.25,-15.41,;-1.25,-16.95,;.08,-17.72,;.08,-19.26,;1.41,-16.95,;-2.59,-17.72,;-2.58,-19.26,;-3.91,-20.03,;-5.25,-19.26,;-6.6,-20.03,;-7.93,-19.26,;-7.93,-17.72,;-9.26,-16.95,;-10.59,-17.72,;-10.59,-19.26,;-9.26,-20.03,;-11.92,-16.94,;-13.12,-16.22,;-12.16,-15.34,;-13.42,-17.51,;-5.25,-17.72,;-3.92,-16.95,)|
Show InChI InChI=1S/C23H22F4O3/c24-20-13-16(22(11-12-22)21(28)29)5-10-19(20)14-1-6-17(7-2-14)30-18-8-3-15(4-9-18)23(25,26)27/h1-2,5-7,10,13,15,18H,3-4,8-9,11-12H2,(H,28,29)
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair