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Target
Cytochrome P450 3A4
Ligand
BDBM50583069
Substrate
n/a
Meas. Tech.
ChEMBL_2156515 (CHEMBL5041175)
IC50
2037±n/a nM
Citation
 Urgaonkar, S; Nosol, K; Said, AM; Nasief, NN; Bu, Y; Locher, KP; Lau, JYN; Smolinski, MP Discovery and Characterization of Potent Dual P-Glycoprotein and CYP3A4 Inhibitors: Design, Synthesis, Cryo-EM Analysis, and Biological Evaluations. J Med Chem 65:191-216 (2022) [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:
BDBM50583069
Synonyms:
CHEMBL5076816 | US11739089, Compound 18
Type:
Small organic molecule
Emp. Form.:
C39H34N8O5
Mol. Mass.:
694.7379
SMILES:
COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(cc1OCc1ccccc1)-c1nnn(n1)-c1ccc(CCN2CCn3cncc3C2)cc1
Structure:
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