Target
Cytochrome P450 3A4
Ligand
BDBM50129272
Substrate
n/a
Meas. Tech.
ChEMBL_1523393 (CHEMBL3630420)
IC50
>20000±n/a nM
Citation
 Zhao, ZPissarnitski, DAJosien, HBWu, WLXu, RLi, HClader, JWBurnett, DATerracina, GHyde, LLee, JSong, LZhang, LParker, EM Discovery of a Novel, Potent Spirocyclic Series of¿-Secretase Inhibitors. J Med Chem 58:8806-17 (2015) [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:
BDBM50129272
Synonyms:
CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-chlorobenzenesulfonyl)-1,4-difluoro-1'-trifluoromethanesulfonyl-6,6a,8,9,10,10a-hexahydrospiro[benzo[c]isochromene-7,3'-pyrrolidine]
Type:
Small organic molecule
Emp. Form.:
C23H21ClF5NO5S2
Mol. Mass.:
585.992
SMILES:
Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1 |r|
Structure:
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