Reaction Details  Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50056190
Substrate
n/a
Meas. Tech.
ChEMBL_494882 (CHEMBL949432)
IC50
58000±n/a nM
Citation
 O'Neill, PM; Park, BK; Shone, AE; Maggs, JL; Roberts, P; Stocks, PA; Biagini, GA; Bray, PG; Gibbons, P; Berry, N; Winstanley, PA; Mukhtar, A; Bonar-Law, R; Hindley, S; Bambal, RB; Davis, CB; Bates, M; Hart, TK; Gresham, SL; Lawrence, RM; Brigandi, RA; Gomez-delas-Heras, FM; Gargallo, DV; Ward, SA Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for the 21st century. J Med Chem 52:1408-15 (2010) [PubMed]  Article
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:
BDBM50056190
Synonyms:
4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl-phenol | CHEMBL1235 | Desethyl amodiaquine | Monodesethylamodiaquine | N-Monodesethylamodiaquine (Deaq) | bidesethylamodiaquine | desethylamodiaquine
Type:
Small organic molecule
Emp. Form.:
C18H18ClN3O
Mol. Mass.:
327.808
SMILES:
CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Structure:
Search PDB for entries with ligand similarity: