Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM452523
Substrate
n/a
Meas. Tech.
ChEMBL_2170664 (CHEMBL5055798)
IC50
>10000±n/a nM
Citation
 Terrett, JA; Chen, H; Shore, DG; Villemure, E; Larouche-Gauthier, R; Déry, M; Beaumier, F; Constantineau-Forget, L; Grand-Maître, C; Lépissier, L; Ciblat, S; Sturino, C; Chen, Y; Hu, B; Lu, A; Wang, Y; Cridland, AP; Ward, SI; Hackos, DH; Reese, RM; Shields, SD; Chen, J; Balestrini, A; Riol-Blanco, L; Lee, WP; Liu, J; Suto, E; Wu, X; Zhang, J; Ly, JQ; La, H; Johnson, K; Baumgardner, M; Chou, KJ; Rohou, A; Rougé, L; Safina, BS; Magnuson, S; Volgraf, M Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in a Rodent Asthma Model, and Mechanism-of-Action via Cryogenic Electron Microscopy. J Med Chem 64:3843-3869 (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:
BDBM452523
Synonyms:
1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- furan-3-yl)-1,2,4- oxadiazol-5-yl)methyl)- 7-methyl-1,7-dihydro- 6H-purin-6-one | US10710994, Example 1 | US10710994, Example 132 | US10710994, Example 5 | US10710994, Example 6 | US10710994, Example 70
Type:
Small organic molecule
Emp. Form.:
C19H17ClN6O3
Mol. Mass.:
412.83
SMILES:
Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Structure:
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