Reaction Details 
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Cytochrome P450 2C9
Ligand
BDBM50538344
Substrate
n/a
Meas. Tech.
ChEMBL_1972620 (CHEMBL4605438)
IC50
>20000±n/a nM
Citation
Kokkonda, S; Deng, X; White, KL; El Mazouni, F; White, J; Shackleford, DM; Katneni, K; Chiu, FCK; Barker, H; McLaren, J; Crighton, E; Chen, G; Angulo-Barturen, I; Jimenez-Diaz, MB; Ferrer, S; Huertas-Valentin, L; Martinez-Martinez, MS; Lafuente-Monasterio, MJ; Chittimalla, R; Shahi, SP; Wittlin, S; Waterson, D; Burrows, JN; Matthews, D; Tomchick, D; Rathod, PK; Palmer, MJ; Charman, SA; Phillips, MA Lead Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series for the Treatment of Malaria. J Med Chem 63:4929-4956 (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:
BDBM50538344
Synonyms:
CHEMBL4633246
Type:
Small organic molecule
Emp. Form.:
C16H16F3N3O
Mol. Mass.:
323.3129
SMILES:
Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1
Structure:
