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Target
Cytochrome P450 3A4
Ligand
BDBM28986
Substrate
n/a
Meas. Tech.
ChEMBL_1523393 (CHEMBL3630420)
IC50
9300±n/a nM
Citation
 Zhao, Z; Pissarnitski, DA; Josien, HB; Wu, WL; Xu, R; Li, H; Clader, JW; Burnett, DA; Terracina, G; Hyde, L; Lee, J; Song, L; Zhang, L; Parker, 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:
BDBM28986
Synonyms:
N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}trifluoromethanesulfonamide | cyclohexyl sulfone-based compound, 32
Type:
Small organic molecule
Emp. Form.:
C19H17ClF5NO4S2
Mol. Mass.:
517.918
SMILES:
Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 |r,wU:11.15,wD:8.8,(-1.46,7.75,;-1.46,6.21,;-2.79,5.44,;-2.79,3.9,;-1.46,3.13,;-1.46,1.59,;-.12,3.9,;-.12,5.44,;1.47,3.37,;2.8,2.6,;4.13,3.37,;4.13,4.91,;2.8,5.68,;1.47,4.91,;5.47,5.68,;5.47,7.22,;3.98,7.62,;5.47,8.76,;6.95,7.62,;6.75,9.15,;7.16,6.09,;8.44,8.02,;1.47,1.83,;3.01,1.83,;-.07,1.83,;1.47,.29,;.13,-.48,;.13,-2.02,;1.47,-2.79,;1.47,-4.33,;2.8,-2.02,;2.8,-.48,)|
Structure:
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