Reaction Details |
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Target | Cytochrome P450 2C9 |
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Ligand | BDBM50567967 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_2104170 (CHEMBL4812673) |
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IC50 | 19000±n/a nM |
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Citation | Palmer, MJ; Deng, X; Watts, S; Krilov, G; Gerasyuto, A; Kokkonda, S; El Mazouni, F; White, J; White, KL; Striepen, J; Bath, J; Schindler, KA; Yeo, T; Shackleford, DM; Mok, S; Deni, I; Lawong, A; Huang, A; Chen, G; Wang, W; Jayaseelan, J; Katneni, K; Patil, R; Saunders, J; Shahi, SP; Chittimalla, R; Angulo-Barturen, I; Jiménez-Díaz, MB; Wittlin, S; Tumwebaze, PK; Rosenthal, PJ; Cooper, RA; Aguiar, ACC; Guido, RVC; Pereira, DB; Mittal, N; Winzeler, EA; Tomchick, DR; Laleu, B; Burrows, JN; Rathod, PK; Fidock, DA; Charman, SA; Phillips, MA Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series. J Med Chem64:6085-6136 (2021) [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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BDBM50567967 |
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n/a |
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Name | BDBM50567967 |
Synonyms: | CHEMBL4850393 | US11903936, Compound 35 |
Type | Small organic molecule |
Emp. Form. | C19H20F3N5O |
Mol. Mass. | 391.3902 |
SMILES | CC(NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c1cnn(C)c1 |
Structure |
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