| Reaction Details |
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 | Report a problem with these data |
| Target | Cytochrome P450 2C9 |
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| Ligand | BDBM597562 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_2245903 (CHEMBL5160113) |
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| IC50 | 4500±n/a nM |
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| Citation |  Taft, BR; Yokokawa, F; Kirrane, T; Mata, AC; Huang, R; Blaquiere, N; Waldron, G; Zou, B; Simon, O; Vankadara, S; Chan, WL; Ding, M; Sim, S; Straimer, J; Guiguemde, A; Lakshminarayana, SB; Jain, JP; Bodenreider, C; Thompson, C; Lanshoeft, C; Shu, W; Fang, E; Qumber, J; Chan, K; Pei, L; Chen, YL; Schulz, H; Lim, J; Abas, SN; Ang, X; Liu, Y; Angulo-Barturen, I; Jiménez-Díaz, MB; Gamo, FJ; Crespo-Fernandez, B; Rosenthal, PJ; Cooper, RA; Tumwebaze, P; Aguiar, ACC; Campo, B; Campbell, S; Wagner, J; Diagana, TT; Sarko, C Discovery and Preclinical Pharmacology of INE963, a Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cures in Uncomplicated Malaria. J Med Chem65:3798-3813 (2022) [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 |
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| 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 |
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| Type: | Enzyme |
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| Mol. Mass.: | 55636.33 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P11712 |
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| Residue: | 490 |
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| Sequence: | MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKV
YGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKW
KEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICS
IIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFM
KSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTE
TTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYID
LLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFK
KSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVP
PFYQLCFIPV
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| BDBM597562 |
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| n/a |
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| Name | BDBM597562 |
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| Synonyms: | US11597733, Example 4-0 |
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| Type | Small organic molecule |
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| Emp. Form. | C19H26N6O2S |
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| Mol. Mass. | 402.514 |
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| SMILES | COc1nc(ccc1-c1cnc2sc(nn12)N1CCC(O)(CN)CC1)C(C)C |
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| Structure | 
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