Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM253990
Substrate
n/a
Meas. Tech.
Inhibition Assays
IC50
3000±n/a nM
Citation
 Reiser, U 6-alkynyl-pyridine derivatives US Patent  US9481673 Publication Date 11/1/2016 
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:
BDBM253990
Synonyms:
US9481673, 185
Type:
Small organic molecule
Emp. Form.:
C30H26N6O
Mol. Mass.:
486.567
SMILES:
CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1 |(-5.03,-4.53,;-6.36,-3.76,;-6.36,-2.22,;-7.7,-1.45,;-5.03,-1.45,;-5.03,.09,;-3.7,-2.22,;-2.36,-1.45,;-2.36,.09,;-1.03,.86,;.3,.09,;1.64,.86,;1.64,2.4,;3.1,2.88,;4.01,1.63,;5.54,1.47,;6.17,.06,;7.7,-.1,;5.26,-1.18,;3.73,-1.02,;3.1,.39,;.55,3.49,;.95,4.98,;-.14,6.07,;-1.63,5.67,;-2.03,4.18,;-.94,3.09,;.3,-1.45,;-1.03,-2.22,;1.64,-2.22,;2.97,-2.99,;4.31,-3.76,;4.31,-5.3,;5.64,-6.07,;6.97,-5.3,;6.97,-3.76,;5.64,-2.99,)|
Structure:
Search PDB for entries with ligand similarity: