Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM261488
Substrate
n/a
Meas. Tech.
CYP3A4 Inhibition Assay
pH
7.4±n/a
Temperature
298.15±n/a K
IC50
2700±n/a nM
Comments
extracted
Citation
 Shimizu, K; Ohno, K; Miyagi, T; Ueno, Y; Suzuki, H Cyclohexyl pyridine derivative US Patent  US9708266 Publication Date 7/18/2017 
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:
BDBM261488
Synonyms:
US10011568, Ex. No. 11 | US9708266, 11
Type:
Small organic molecule
Emp. Form.:
C35H37F7N2O3
Mol. Mass.:
666.6687
SMILES:
CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@@H](CC1)C(C)(C)C(O)=O |r,wU:35.37,wD:38.44,(1.33,1.82,;1.33,.28,;2.67,-.49,;2.67,-2.03,;4,.28,;3.23,1.62,;4.77,1.62,;5.33,-.49,;5.33,-2.03,;6.67,-2.8,;8,-2.03,;8,-.49,;6.67,.28,;9.34,.28,;10.67,-.49,;9.34,1.82,;10.67,1.05,;6.67,-4.34,;8,-5.11,;5.33,-5.11,;6.67,-5.88,;,-.49,;,-2.03,;-1.33,-2.8,;-2.67,-2.03,;-2.67,-.49,;-1.33,.28,;-1.33,1.82,;,2.59,;,4.13,;-1.33,4.9,;-1.33,6.44,;-2.67,4.13,;-2.67,2.59,;-4,1.82,;-4,-2.8,;-4,-4.34,;-5.33,-5.11,;-6.67,-4.34,;-6.67,-2.8,;-5.33,-2.03,;-8,-5.11,;-8.77,-6.44,;-7.23,-6.44,;-9.34,-4.34,;-10.67,-5.11,;-9.34,-2.8,)|
Structure:
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