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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Monomerid = 50264963   
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))
BDBM50264963
PNG
(2,5-bis(3,5-diethyl-4-hydroxybenzylidene)cyclopent...)
Show SMILES CCc1cc(\C=C2/CC\C(=C/c3cc(CC)c(O)c(CC)c3)C2=O)cc(CC)c1O
Show InChI InChI=1S/C27H32O3/c1-5-19-11-17(12-20(6-2)25(19)28)15-23-9-10-24(27(23)30)16-18-13-21(7-3)26(29)22(8-4)14-18/h11-16,28-29H,5-10H2,1-4H3/b23-15+,24-16+
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.77E+7n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50264963
PNG
(2,5-bis(3,5-diethyl-4-hydroxybenzylidene)cyclopent...)
Show SMILES CCc1cc(\C=C2/CC\C(=C/c3cc(CC)c(O)c(CC)c3)C2=O)cc(CC)c1O
Show InChI InChI=1S/C27H32O3/c1-5-19-11-17(12-20(6-2)25(19)28)15-23-9-10-24(27(23)30)16-18-13-21(7-3)26(29)22(8-4)14-18/h11-16,28-29H,5-10H2,1-4H3/b23-15+,24-16+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.77E+7n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair