Reaction Details Report a problem with these data
Target
Cytochrome P450 2A6
Ligand
BDBM50499780
Substrate
n/a
Meas. Tech.
ChEMBL_1541188 (CHEMBL3745190)
Ki
3.3±n/a nM
Citation
 Vaarla, K; Kesharwani, RK; Santosh, K; Vedula, RR; Kotamraju, S; Toopurani, MK Synthesis, biological activity evaluation and molecular docking studies of novel coumarin substituted thiazolyl-3-aryl-pyrazole-4-carbaldehydes. Bioorg Med Chem Lett 25:5797-803 (2015) [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:
BDBM50499780
Synonyms:
CHEMBL3740860
Type:
Small organic molecule
Emp. Form.:
C23H14ClN3O4S
Mol. Mass.:
463.893
SMILES:
COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(Cl)cc3)c(=O)oc12
Structure:
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