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Target
Cytochrome P450 3A4
Ligand
BDBM50356590
Substrate
n/a
Meas. Tech.
ChEMBL_774850 (CHEMBL1913192)
IC50
>17000±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:
BDBM50356590
Synonyms:
CHEMBL1910118
Type:
Small organic molecule
Emp. Form.:
C21H24Cl2N4O2
Mol. Mass.:
435.347
SMILES:
CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O |(39.88,-17.76,;39.11,-19.1,;39.89,-20.43,;39.12,-21.76,;39.89,-23.09,;41.43,-20.43,;42.2,-21.76,;42.19,-19.09,;43.73,-19.09,;44.63,-20.33,;46.09,-19.86,;46.1,-18.32,;47.43,-17.55,;48.76,-18.31,;50.09,-17.53,;48.77,-19.86,;50.1,-20.63,;51.43,-19.86,;47.43,-20.63,;47.43,-22.17,;46.09,-22.94,;46.09,-24.47,;47.43,-25.25,;47.43,-26.79,;48.77,-24.47,;48.76,-22.93,;50.09,-22.16,;44.63,-17.84,;44.16,-16.38,)|
Structure:
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