Reaction Details 
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Cytochrome P450 2C9
Ligand
BDBM50020412
Substrate
n/a
Meas. Tech.
ChEMBL_1366635 (CHEMBL3296729)
IC50
>30000±n/a nM
Citation
Hameed P, S; Chinnapattu, M; Shanbag, G; Manjrekar, P; Koushik, K; Raichurkar, A; Patil, V; Jatheendranath, S; Rudrapatna, SS; Barde, SP; Rautela, N; Awasthy, D; Morayya, S; Narayan, C; Kavanagh, S; Saralaya, R; Bharath, S; Viswanath, P; Mukherjee, K; Bandodkar, B; Srivastava, A; Panduga, V; Reddy, J; Prabhakar, KR; Sinha, A; Jiménez-Díaz, MB; Martínez, MS; Angulo-Barturen, I; Ferrer, S; Sanz, LM; Gamo, FJ; Duffy, S; Avery, VM; Magistrado, PA; Lukens, AK; Wirth, DF; Waterson, D; Balasubramanian, V; Iyer, PS; Narayanan, S; Hosagrahara, V; Sambandamurthy, VK; Ramachandran, S Aminoazabenzimidazoles, a novel class of orally active antimalarial agents. J Med Chem 57:5702-13 (2014) [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:
BDBM50020412
Synonyms:
CHEMBL3289811
Type:
Small organic molecule
Emp. Form.:
C19H18ClF3N4O3
Mol. Mass.:
442.819
SMILES:
Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F
Structure:
