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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 = 50029559   
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))
BDBM50029559
PNG
(2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
Show InChI InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
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PC cid
PC sid
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Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 52: 5803-15 (2009)


Article DOI: 10.1021/jm900945d
BindingDB Entry DOI: 10.7270/Q2G44QB1
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50029559
PNG
(2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
Show InChI InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
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UniProtKB/SwissProt

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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 213-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.131
BindingDB Entry DOI: 10.7270/Q2MW2H78
More data for this
Ligand-Target Pair