Reaction Details |
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Target | Cytochrome P450 2C9 |
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Ligand | BDBM60989 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_936865 (CHEMBL2320747) |
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IC50 | 8200±n/a nM |
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Citation | Sy-Cordero, AA; Graf, TN; Runyon, SP; Wani, MC; Kroll, DJ; Agarwal, R; Brantley, SJ; Paine, MF; Polyak, SJ; Oberlies, NH Enhanced bioactivity of silybin B methylation products. Bioorg Med Chem21:742-7 (2013) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Cytochrome P450 2C9 |
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Name: | Cytochrome P450 2C9 |
Synonyms: | (R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | CP2C9_HUMAN | CYP2C10 | CYP2C9 | CYPIIC9 | Cytochrome P450 2C9 (CYP2C9 ) | Cytochrome P450 2C9 (CYP2C9) | P-450MP | P450 MP-4/MP-8 | P450 PB-1 | S-mephenytoin 4-hydroxylase |
Type: | Enzyme |
Mol. Mass.: | 55636.33 |
Organism: | Homo sapiens (Human) |
Description: | P11712 |
Residue: | 490 |
Sequence: | MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKV
YGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKW
KEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICS
IIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFM
KSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTE
TTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYID
LLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFK
KSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVP
PFYQLCFIPV
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BDBM60989 |
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n/a |
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Name | BDBM60989 |
Synonyms: | (3S)-2-[(2S,3S)-2-(hydroxymethyl)-3-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one | (3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxy-phenyl)-2-methylol-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one | (3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one | (3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one | MLS001332411 | SMR000857154 | Silibinin | cid_16211710 |
Type | Small organic molecule |
Emp. Form. | C25H22O10 |
Mol. Mass. | 482.4362 |
SMILES | COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)C1Oc2cc(O)cc(O)c2C(O)C1=O |
Structure |
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