Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50601513
Substrate
n/a
Meas. Tech.
ChEMBL_2237250 (CHEMBL5151146)
IC50
>50000±n/a nM
Citation
 Zhang, YM; Xu, HY; Hu, HN; Tian, FY; Chen, F; Liu, HN; Zhan, L; Pi, XP; Liu, J; Gao, ZB; Nan, FJ Discovery of HN37 as a Potent and Chemically Stable Antiepileptic Drug Candidate. J Med Chem 64:5816-5837 (2021) [PubMed] 
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:
BDBM50601513
Synonyms:
CHEMBL5180351
Type:
Small organic molecule
Emp. Form.:
C20H21FN2O2
Mol. Mass.:
340.3913
SMILES:
COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc1ccc(F)cc1
Structure:
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