Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50577263
Substrate
n/a
Meas. Tech.
ChEMBL_2129921 (CHEMBL4839350)
EC50
1900±n/a nM
Citation
 Spock, M; Carter, TR; Bollinger, KA; Han, C; Baker, LA; Rodriguez, AL; Peng, L; Dickerson, JW; Qi, A; Rook, JM; O'Neill, JC; Watson, KJ; Chang, S; Bridges, TM; Engers, JL; Engers, DW; Niswender, CM; Conn, PJ; Lindsley, CW; Bender, AM Discovery of VU6028418: A Highly Selective and Orally Bioavailable M ACS Med Chem Lett 12:1342-1349 (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:
BDBM50577263
Synonyms:
CHEMBL4850236
Type:
Small organic molecule
Emp. Form.:
C23H27F3N4O
Mol. Mass.:
432.4819
SMILES:
[H][C@@]12C[C@H](C[C@]1([H])CN(CC1CCOCC1)C2)Nc1ccc(nn1)-c1cc(F)cc(F)c1F |r|
Structure:
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