Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM253994
Substrate
n/a
Meas. Tech.
Inhibition Assays
IC50
>50000±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:
BDBM253994
Synonyms:
US9481673, (S)-4
Type:
Small organic molecule
Emp. Form.:
C33H30N8O
Mol. Mass.:
554.6443
SMILES:
CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cncn2C)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.32,;-7.34,-2.55,;-7.34,-1.01,;-8.67,-.24,;-6,-.24,;-6,1.3,;-4.67,-1.01,;-3.33,-.24,;-3.33,1.3,;-2,2.07,;-.67,1.3,;.67,2.07,;.67,3.61,;2.13,4.09,;3.04,2.84,;4.57,2.68,;5.19,1.27,;6.68,.88,;4.29,.03,;2.76,.19,;2.13,1.6,;-.67,4.38,;-.67,5.92,;-2.13,6.4,;-3.04,5.15,;-2.13,3.91,;-2.9,2.57,;-.67,-.24,;-2,-1.01,;.67,-1.01,;2,-1.78,;3.33,-2.55,;3.33,-4.09,;4.67,-4.86,;6,-4.09,;7.34,-4.86,;7.34,-6.4,;8.67,-4.09,;8.67,-2.55,;7.34,-1.78,;6,-2.55,;4.67,-1.78,)|
Structure:
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