Target
Cytochrome P450 3A4
Ligand
BDBM50356573
Substrate
n/a
Meas. Tech.
ChEMBL_776115 (CHEMBL1912811)
IC50
1500±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 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:
BDBM50356573
Synonyms:
CHEMBL1909991
Type:
Small organic molecule
Emp. Form.:
C22H19Cl2N3O2
Mol. Mass.:
428.311
SMILES:
COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O |(-5.92,-13.99,;-5.15,-12.66,;-5.92,-11.33,;-7.46,-11.33,;-8.24,-9.99,;-7.46,-8.66,;-5.92,-8.66,;-5.16,-10,;-3.62,-10,;-2.72,-11.24,;-1.26,-10.77,;-1.25,-9.23,;.07,-8.45,;1.41,-9.22,;2.74,-8.44,;1.41,-10.77,;2.75,-11.54,;4.08,-10.76,;.08,-11.54,;.08,-13.08,;-1.26,-13.84,;-1.26,-15.38,;.08,-16.15,;.08,-17.69,;1.42,-15.38,;1.41,-13.84,;2.74,-13.07,;-2.72,-8.75,;-3.19,-7.29,)|
Structure:
Search PDB for entries with ligand similarity: