Reaction Details |
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Target | Cytochrome P450 2C9 |
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Ligand | BDBM50247629 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_567199 (CHEMBL1029111) |
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IC50 | 52000±n/a nM |
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Citation | O'Neill, PM; Shone, AE; Stanford, D; Nixon, G; Asadollahy, E; Park, BK; Maggs, JL; Roberts, P; Stocks, PA; Biagini, G; Bray, PG; Davies, J; Berry, N; Hall, C; Rimmer, K; Winstanley, PA; Hindley, S; Bambal, RB; Davis, CB; Bates, M; Gresham, SL; Brigandi, RA; Gomez-de-Las-Heras, FM; Gargallo, DV; Parapini, S; Vivas, L; Lander, H; Taramelli, D; Ward, SA Synthesis, antimalarial activity, and preclinical pharmacology of a novel series of 4'-fluoro and 4'-chloro analogues of amodiaquine. Identification of a suitable"back-up" compound for N-tert-butyl isoquine. J Med Chem52:1828-44 (2009) [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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BDBM50247629 |
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n/a |
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Name | BDBM50247629 |
Synonyms: | CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fluorophenyl)-7-chloroquinolin-4-amine | TCMDC-135909 | [3-(tert-Butylaminomethyl)-4-fluorophenyl](7-chloro-quinolin-4-yl)amine |
Type | Small organic molecule |
Emp. Form. | C20H21ClFN3 |
Mol. Mass. | 357.852 |
SMILES | CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F |
Structure |
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