Reaction Details |
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Target | Cytochrome P450 2A6 |
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Ligand | BDBM50219566 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_445841 (CHEMBL896135) |
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IC50 | >500000±n/a nM |
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Citation | Wilson, DP; Wan, ZK; Xu, WX; Kirincich, SJ; Follows, BC; Joseph-McCarthy, D; Foreman, K; Moretto, A; Wu, J; Zhu, M; Binnun, E; Zhang, YL; Tam, M; Erbe, DV; Tobin, J; Xu, X; Leung, L; Shilling, A; Tam, SY; Mansour, TS; Lee, J Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site. J Med Chem50:4681-98 (2007) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Cytochrome P450 2A6 |
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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: | MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMK
ISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSN
GERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSN
VISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQL
LQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFI
GGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQ
RFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEK
GQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGF
ATIPRNYTMSFLPR
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BDBM50219566 |
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n/a |
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Name | BDBM50219566 |
Synonyms: | 4-bromo-3-carboxymethoxy-5-[3-(1-phenylmethanesulfonylpiperidin-4-ylamino)phenyl]thiophene-2-carboxylic acid | 5-(3-(1-(benzylsulfonyl)piperidin-4-ylamino)phenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid | 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID | CHEMBL541214 |
Type | Small organic molecule |
Emp. Form. | C25H25BrN2O7S2 |
Mol. Mass. | 609.509 |
SMILES | OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1 |
Structure |
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