| Reaction Details |
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 | Report a problem with these data |
| Target | Cytochrome P450 1A2 |
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| Ligand | BDBM50277511 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_501486 (CHEMBL984125) |
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| IC50 | >100000±n/a nM |
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| Citation |  Jiang, J; Bunda, JL; Doss, GA; Chicchi, GG; Kurtz, MM; Tsao, KL; Tong, X; Zheng, S; Upthagrove, A; Samuel, K; Tschirret-Guth, R; Kumar, S; Wheeldon, A; Carlson, EJ; Hargreaves, R; Burns, D; Hamill, T; Ryan, C; Krause, SM; Eng, W; DeVita, RJ; Mills, SG Potent, brain-penetrant, hydroisoindoline-based human neurokinin-1 receptor antagonists. J Med Chem52:3039-46 (2009) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Cytochrome P450 1A2 |
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| Name: | Cytochrome P450 1A2 |
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| Synonyms: | CP1A2_HUMAN | CYP1A2 | CYPIA2 | Cholesterol 25-hydroxylase | Cytochrome P(3)450 | Cytochrome P450 1A | Cytochrome P450 1A2 (CYP1A2) | Cytochrome P450 4 | Cytochrome P450-P3 |
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| Type: | Enzyme |
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| Mol. Mass.: | 58423.38 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P05177 |
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| Residue: | 516 |
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| Sequence: | MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKN
PHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDG
QSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELM
AGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFP
ILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGN
LIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLS
DRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPEL
WEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLE
FSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN
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| BDBM50277511 |
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| n/a |
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| Name | BDBM50277511 |
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| Synonyms: | 3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-1H-isoindol-2-yl]cyclopent-2-en-1-one | CHEMBL447955 |
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| Type | Small organic molecule |
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| Emp. Form. | C29H28F7NO2 |
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| Mol. Mass. | 555.5269 |
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| SMILES | C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc(F)cc1)C1=CC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:22| |
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| Structure | 
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