Reaction Details  Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50457876
Substrate
n/a
Meas. Tech.
ChEMBL_1760899 (CHEMBL4195907)
IC50
>20000±n/a nM
Citation
 Reuberson, J; Horsley, H; Franklin, RJ; Ford, D; Neuss, J; Brookings, D; Huang, Q; Vanderhoydonck, B; Gao, LJ; Jang, MY; Herdewijn, P; Ghawalkar, A; Fallah-Arani, F; Khan, AR; Henshall, J; Jairaj, M; Malcolm, S; Ward, E; Shuttleworth, L; Lin, Y; Li, S; Louat, T; Waer, M; Herman, J; Payne, A; Ceska, T; Doyle, C; Pitt, W; Calmiano, M; Augustin, M; Steinbacher, S; Lammens, A; Allen, R Discovery of a Potent, Orally Bioavailable PI4KIII? Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo. J Med Chem 61:6705-6723 (2018) [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:
BDBM50457876
Synonyms:
CHEMBL4209793
Type:
Small organic molecule
Emp. Form.:
C20H26N8O2
Mol. Mass.:
410.4728
SMILES:
COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c2nc(N)nc3n(C)cnc23)c(C)c1 |r|
Structure:
Search PDB for entries with ligand similarity: