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Target
Cytochrome P450 3A4
Ligand
BDBM50329723
Substrate
n/a
Meas. Tech.
ChEMBL_674334 (CHEMBL1274534)
IC50
>100000±n/a nM
Citation
 Yang, Z; Fairfax, DJ; Maeng, JH; Masih, L; Usyatinsky, A; Hassler, C; Isaacson, S; Fitzpatrick, K; DeOrazio, RJ; Chen, J; Harding, JP; Isherwood, M; Dobritsa, S; Christensen, KL; Wierschke, JD; Bliss, BI; Peterson, LH; Beer, CM; Cioffi, C; Lynch, M; Rennells, WM; Richards, JJ; Rust, T; Khmelnitsky, YL; Cohen, ML; Manning, DD Discovery of 2-substituted benzoxazole carboxamides as 5-HT3 receptor antagonists. Bioorg Med Chem Lett 20:6538-41 (2010) [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:
BDBM50329723
Synonyms:
(S)-2-morpholino-N-(quinuclidin-3-yl)benzo[d]oxazole-4-carboxamide | CHEMBL1271520
Type:
Small organic molecule
Emp. Form.:
C19H24N4O3
Mol. Mass.:
356.4189
SMILES:
O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(nc12)N1CCOCC1 |r,wD:3.2,TLB:2:3:7.6:9.10,(2.46,-6.94,;3.79,-7.71,;5.13,-6.93,;5.12,-5.39,;4.93,-4.01,;6.4,-3.37,;7.75,-3.97,;8.02,-5.37,;6.66,-4.73,;6.91,-2.84,;6.47,-1.73,;3.8,-9.25,;2.47,-10.02,;2.47,-11.56,;3.8,-12.33,;5.14,-11.56,;6.61,-12.04,;7.52,-10.78,;6.61,-9.53,;5.13,-10.01,;9.06,-10.78,;9.83,-12.12,;11.36,-12.12,;12.14,-10.78,;11.36,-9.44,;9.82,-9.45,)|
Structure:
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