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TargetCytochrome P450 3A
LigandBDBM50356597
Substrate/Competitorn/a
Meas. Tech.ChEMBL_776115
IC50 1400±n/a nM
Citation Wang, WDevasthale, PWang, AHarrity, TEgan, DMorgan, NCap, MFura, AKlei, HEKish, KWeigelt, CSun, LLevesque, PLi, YXZahler, RKirby, MSHamann, LG 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site. Bioorg Med Chem Lett21:6646-51 (2011) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Cytochrome P450 3A
Name:Cytochrome P450 3A
Synonyms:Albendazole monooxygenase | Albendazole sulfoxidase | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 | Cytochrome P450 3A4 | 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:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50356597
NameBDBM50356597
Synonyms:CHEMBL1910107
TypeSmall organic molecule
Emp. Form.C21H16Cl2FN3O
Mol. Mass.416.276
SMILESCc1nc2C(=O)N(Cc2c(c1CN)-c1ccc(Cl)cc1Cl)c1ccc(F)cc1 |(54.92,-34.84,;53.58,-35.61,;52.25,-34.85,;50.92,-35.62,;49.46,-35.15,;48.98,-33.68,;48.55,-36.39,;49.45,-37.64,;50.92,-37.16,;52.25,-37.93,;53.59,-37.16,;54.93,-37.93,;56.26,-37.16,;52.25,-39.47,;50.92,-40.24,;50.92,-41.78,;52.25,-42.55,;52.25,-44.09,;53.59,-41.77,;53.59,-40.24,;54.92,-39.46,;47.02,-36.39,;46.25,-35.05,;44.71,-35.05,;43.94,-36.39,;42.4,-36.39,;44.71,-37.72,;46.25,-37.72,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a