Reaction Details  Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50056190
Substrate
n/a
Meas. Tech.
ChEMBL_567193 (CHEMBL1029105)
IC50
24000±n/a nM
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 Chem 52:1828-44 (2009) [PubMed]  Article
Target
Name:
Cytochrome P450 3A4
Synonyms:
Albendazole monooxygenase | Albendazole sulfoxidase | CP3A4_HUMAN | CYP3A3 | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 (CYP3A4) | Cytochrome P450 HLp | Nifedipine oxidase | Quinine 3-monooxygenase | Taurochenodeoxycholate 6-alpha-hydroxylase
Type:
Enzyme
Mol. Mass.:
57349.57
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
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: