Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM12358
Substrate
n/a
Meas. Tech.
Inhibition Assay (Testosterone Hydroxylase)
IC50
<2.5e+4±n/a nM
Citation
 Cashman, JR Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer US Patent  US8609708 Publication Date 12/17/2013 
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:
BDBM12358
Synonyms:
3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 | US8609708, 17 | US8609708,17 | nicotine 3-heteroaromatic analogue 11
Type:
Small organic molecule
Emp. Form.:
C10H9NS
Mol. Mass.:
175.25
SMILES:
Cc1cscc1-c1cccnc1
Structure:
Search PDB for entries with ligand similarity: