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Target
Cytochrome P450 3A4
Ligand
BDBM50549456
Substrate
n/a
Meas. Tech.
ChEMBL_2024869 (CHEMBL4678682)
IC50
>20000±n/a nM
Citation
 Hayashi, K; Kondo, N; Omori, N; Yoshimoto, R; Hato, M; Shigaki, S; Nagasawa, A; Ito, M; Okuno, T Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors. Bioorg Med Chem Lett 33:0 (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:
BDBM50549456
Synonyms:
CHEMBL4778736
Type:
Small organic molecule
Emp. Form.:
C23H26N2O3
Mol. Mass.:
378.4641
SMILES:
Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@H](CC4)C(O)=O)ccc3n2C)c1 |r,wU:13.12,16.19,(5.4,-17.02,;6.94,-17.02,;7.71,-15.68,;9.25,-15.69,;10.02,-17.02,;9.24,-18.35,;10,-19.68,;11.54,-19.69,;12.44,-20.94,;13.91,-20.47,;15.25,-21.24,;16.59,-20.47,;17.92,-21.23,;19.25,-20.46,;19.25,-18.93,;20.59,-18.16,;21.93,-18.94,;21.92,-20.48,;20.59,-21.24,;23.26,-18.17,;24.59,-18.94,;23.27,-16.63,;16.58,-18.91,;15.24,-18.15,;13.92,-18.93,;12.45,-18.44,;11.98,-16.98,;7.7,-18.35,)|
Structure:
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