Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50581713
Substrate
n/a
Meas. Tech.
ChEMBL_2152076 (CHEMBL5036623)
IC50
24000±n/a nM
Citation
 De Fusco, C; Schimpl, M; Börjesson, U; Cheung, T; Collie, I; Evans, L; Narasimhan, P; Stubbs, C; Vazquez-Chantada, M; Wagner, DJ; Grondine, M; Sanders, MG; Tentarelli, S; Underwood, E; Argyrou, A; Smith, JM; Lynch, JT; Chiarparin, E; Robb, G; Bagal, SK; Scott, JS Fragment-Based Design of a Potent MAT2a Inhibitor and  J Med Chem 64:6814-6826 (2021) [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:
BDBM50581713
Synonyms:
CHEMBL5085027
Type:
Small organic molecule
Emp. Form.:
C16H15ClN4O
Mol. Mass.:
314.77
SMILES:
CCN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12
Structure:
Search PDB for entries with ligand similarity: