Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50249411
Substrate
n/a
Meas. Tech.
ChEMBL_499499 (CHEMBL1021991)
IC50
>10000±n/a nM
Citation
 Morley, AD; Kenny, PW; Burton, B; Heald, RA; Macfaul, PA; Mullett, J; Page, K; Porres, SS; Ribeiro, LR; Smith, P; Ward, S; Wilkinson, TJ 5-Aminopyrimidin-2-ylnitriles as cathepsin K inhibitors. Bioorg Med Chem Lett 19:1658-61 (2009) [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:
BDBM50249411
Synonyms:
5-amino-4-morpholino-6-(neopentylamino)pyrimidine-2-carbonitrile | CHEMBL471757
Type:
Small organic molecule
Emp. Form.:
C14H22N6O
Mol. Mass.:
290.3641
SMILES:
CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N
Structure:
Search PDB for entries with ligand similarity: