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Target
Cytochrome P450 3A4
Ligand
BDBM50356577
Substrate
n/a
Meas. Tech.
ChEMBL_776115 (CHEMBL1912811)
IC50
22000±n/a nM
Citation
 Wang, W; Devasthale, P; Wang, A; Harrity, T; Egan, D; Morgan, N; Cap, M; Fura, A; Klei, HE; Kish, K; Weigelt, C; Sun, L; Levesque, P; Li, YX; Zahler, R; Kirby, MS; Hamann, LG 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site. Bioorg Med Chem Lett 21:6646-51 (2011) [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:
BDBM50356577
Synonyms:
CHEMBL1910114
Type:
Small organic molecule
Emp. Form.:
C18H19Cl2N3O2
Mol. Mass.:
380.268
SMILES:
COCCN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O |(38.51,-10.89,;39.27,-9.55,;38.5,-8.22,;39.27,-6.89,;40.8,-6.88,;41.71,-8.13,;43.17,-7.66,;43.17,-6.12,;44.5,-5.34,;45.84,-6.11,;47.17,-5.33,;45.84,-7.66,;47.18,-8.42,;48.51,-7.65,;44.5,-8.43,;44.51,-9.96,;43.17,-10.73,;43.17,-12.27,;44.5,-13.04,;44.51,-14.58,;45.84,-12.27,;45.84,-10.73,;47.17,-9.96,;41.71,-5.64,;41.24,-4.18,)|
Structure:
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