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Target
Cytochrome P450 3A4
Ligand
BDBM50356594
Substrate
n/a
Meas. Tech.
ChEMBL_776115 (CHEMBL1912811)
IC50
>40000±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:
BDBM50356594
Synonyms:
CHEMBL1909647
Type:
Small organic molecule
Emp. Form.:
C15H13Cl2N3O
Mol. Mass.:
322.189
SMILES:
Cc1nc2C(=O)NCc2c(c1CN)-c1ccc(Cl)cc1Cl |(2.06,4.78,;.72,4,;-.61,4.77,;-1.94,3.99,;-3.4,4.47,;-3.88,5.94,;-4.31,3.23,;-3.41,1.98,;-1.94,2.45,;-.61,1.68,;.73,2.45,;2.07,1.69,;3.4,2.46,;-.6,.15,;-1.94,-.62,;-1.94,-2.16,;-.61,-2.93,;-.61,-4.47,;.73,-2.15,;.73,-.62,;2.06,.16,)|
Structure:
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