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Target
Cytochrome P450 3A4
Ligand
BDBM50576426
Substrate
n/a
Meas. Tech.
ChEMBL_2127224 (CHEMBL4836569)
IC50
<39811±n/a nM
Citation
 Seal, JT; Atkinson, SJ; Bamborough, P; Bassil, A; Chung, CW; Foley, J; Gordon, L; Grandi, P; Gray, JRJ; Harrison, LA; Kruger, RG; Matteo, JJ; McCabe, MT; Messenger, C; Mitchell, D; Phillipou, A; Preston, A; Prinjha, RK; Rianjongdee, F; Rioja, I; Taylor, S; Wall, ID; Watson, RJ; Woolven, JM; Wyce, A; Zhang, XP; Demont, EH Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J Med Chem 64:10772-10805 (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:
BDBM50576426
Synonyms:
CHEMBL4854042
Type:
Small organic molecule
Emp. Form.:
C20H26N4O3
Mol. Mass.:
370.4454
SMILES:
CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n(n1)[C@@H](C)c1ccccc1 |r,wU:10.9,19.21,wD:13.13,(22.91,-23.78,;24.32,-23.16,;25.57,-24.06,;26.97,-23.43,;25.41,-25.6,;26.55,-26.62,;25.92,-28.03,;26.69,-29.36,;25.92,-30.69,;28.23,-29.36,;29,-30.69,;30.54,-30.69,;31.31,-32.02,;30.54,-33.36,;31.31,-34.69,;29,-33.36,;28.23,-32.02,;24.4,-27.87,;24.07,-26.37,;23.36,-29.01,;23.84,-30.47,;21.86,-28.69,;21.38,-27.23,;19.88,-26.9,;18.85,-28.05,;19.32,-29.52,;20.83,-29.83,)|
Structure:
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