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Target
Cytochrome P450 3A4
Ligand
BDBM50164510
Substrate
n/a
Meas. Tech.
ChEMBL_1574682 (CHEMBL3801549)
IC50
24000±n/a nM
Citation
 Mandal, M; Wu, Y; Misiaszek, J; Li, G; Buevich, A; Caldwell, JP; Liu, X; Mazzola, RD; Orth, P; Strickland, C; Voigt, J; Wang, H; Zhu, Z; Chen, X; Grzelak, M; Hyde, LA; Kuvelkar, R; Leach, PT; Terracina, G; Zhang, L; Zhang, Q; Michener, MS; Smith, B; Cox, K; Grotz, D; Favreau, L; Mitra, K; Kazakevich, I; McKittrick, BA; Greenlee, W; Kennedy, ME; Parker, EM; Cumming, JN; Stamford, AW Structure-Based Design of an Iminoheterocyclicß-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central Aß in Nonhuman Primates. J Med Chem 59:3231-48 (2016) [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:
BDBM50164510
Synonyms:
CHEMBL3798544
Type:
Small organic molecule
Emp. Form.:
C18H18FN7O2S
Mol. Mass.:
415.445
SMILES:
[H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r|
Structure:
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