Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50026821
Substrate
n/a
Meas. Tech.
ChEMBL_1438259 (CHEMBL3381175)
IC50
>10000±n/a nM
Citation
 Buijnsters, P; De Angelis, M; Langlois, X; Rombouts, FJ; Sanderson, W; Tresadern, G; Ritchie, A; Trabanco, AA; VanHoof, G; Roosbroeck, YV; Andrés, JI Structure-Based Design of a Potent, Selective, and Brain Penetrating PDE2 Inhibitor with Demonstrated Target Engagement. ACS Med Chem Lett 5:1049-53 (2014) [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:
BDBM50026821
Synonyms:
CHEMBL3331521 | US11419874, Example 10 | US9669035, B-1b
Type:
Small organic molecule
Emp. Form.:
C24H28N6O2
Mol. Mass.:
432.5181
SMILES:
CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Structure:
Search PDB for entries with ligand similarity: