Reaction Details 
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Cytochrome P450 2C9
Ligand
BDBM50546729
Substrate
n/a
Meas. Tech.
ChEMBL_2016622 (CHEMBL4670200)
IC50
>40000±n/a nM
Citation
Drew, SL; Thomas-Tran, R; Beatty, JW; Fournier, J; Lawson, KV; Miles, DH; Mata, G; Sharif, EU; Yan, X; Mailyan, AK; Ginn, E; Chen, J; Wong, K; Soni, D; Dhanota, P; Chen, PY; Shaqfeh, SG; Meleza, C; Pham, AT; Chen, A; Zhao, X; Banuelos, J; Jin, L; Schindler, U; Walters, MJ; Young, SW; Walker, NP; Leleti, MR; Powers, JP; Jeffrey, JL Discovery of Potent and Selective PI3K? Inhibitors. J Med Chem 63:11235-11257 (2020) [PubMed] ArticleMore Info.:
Target
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:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
Inhibitor
Name:
BDBM50546729
Synonyms:
CHEMBL4785086
Type:
Small organic molecule
Emp. Form.:
C22H20F3N5O2
Mol. Mass.:
443.4217
SMILES:
C[C@@H](C1CC1)N1Cc2cc(cc(c2C1=O)C(F)(F)F)-c1ccn2nc(NC(C)=O)cc2n1 |r|
Structure:
