Reaction Details Report a problem with these data
Target
Cytochrome P450 2A6
Ligand
BDBM50358750
Substrate
n/a
Meas. Tech.
ChEMBL_789591 (CHEMBL1924632)
IC50
>100000±n/a nM
Citation
 Rahnasto, MK; Raunio, HA; Wittekindt, C; Salminen, KA; Leppänen, J; Juvonen, RO; Poso, A; Lahtela-Kakkonen, MK Identification of novel CYP2A6 inhibitors by virtual screening. Bioorg Med Chem 19:7186-93 (2011) [PubMed]  Article 
Target
Name:
Cytochrome P450 2A6
Synonyms:
1,4-cineole 2-exo-monooxygenase | 1.14.13.- | CP2A6_HUMAN | CYP2A3 | CYP2A6 | CYPIIA6 | Coumarin 7-hydroxylase | Cytochrome P450 2A6 | Cytochrome P450 IIA3 | Cytochrome P450(I)
Type:
Protein
Mol. Mass.:
56514.34
Organism:
Homo sapiens (Human)
Description:
P11509
Residue:
494
Sequence:
MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR
  
Inhibitor
Name:
BDBM50358750
Synonyms:
CHEMBL1922277
Type:
Small organic molecule
Emp. Form.:
C9H5ClF3NO
Mol. Mass.:
235.59
SMILES:
FC(F)(F)COc1cccc(Cl)c1C#N
Structure:
Search PDB for entries with ligand similarity: