Reaction Details Report a problem with these data
Target
Cytochrome P450 2A6
Ligand
BDBM50499778
Substrate
n/a
Meas. Tech.
ChEMBL_1541188 (CHEMBL3745190)
Ki
17±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:
BDBM50499778
Synonyms:
CHEMBL3740695
Type:
Small organic molecule
Emp. Form.:
C22H11Cl2N3O3S
Mol. Mass.:
468.312
SMILES:
Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)ccc2oc1=O
Structure:
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