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Target
Cytochrome P450 3A4
Ligand
BDBM50063995
Substrate
n/a
Meas. Tech.
ChEMBL_1747140 (CHEMBL4181650)
IC50
>50000±n/a nM
Citation
 Choi, PJ; Sutherland, HS; Tong, AST; Blaser, A; Franzblau, SG; Cooper, CB; Lotlikar, MU; Upton, AM; Guillemont, J; Motte, M; Queguiner, L; Andries, K; Van den Broeck, W; Denny, WA; Palmer, BD Synthesis and evaluation of analogues of the tuberculosis drug bedaquiline containing heterocyclic B-ring units. Bioorg Med Chem Lett 27:5190-5196 (2017) [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:
BDBM50063995
Synonyms:
Bedaquiline | CHEBI:72292 | TMC207
Type:
Small organic molecule
Emp. Form.:
C32H31BrN2O2
Mol. Mass.:
555.505
SMILES:
COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 |r|
Structure:
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