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Target
Cytochrome P450 3A4
Ligand
BDBM50207061
Substrate
n/a
Meas. Tech.
ChEMBL_1629541 (CHEMBL3872167)
IC50
>50000±n/a nM
Citation
 Adams, GL; Velazquez, F; Jayne, C; Shah, U; Miao, S; Ashley, ER; Madeira, M; Akiyama, TE; Di Salvo, J; Suzuki, T; Wang, N; Truong, Q; Gilbert, E; Zhou, D; Verras, A; Kirkland, M; Pachanski, M; Powles, M; Yin, W; Ujjainwalla, F; Venkatraman, S; Edmondson, SD Discovery of Chromane Propionic Acid Analogues as Selective Agonists of GPR120 with ACS Med Chem Lett 8:96-101 (2017) [PubMed]  Article 
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:
BDBM50207061
Synonyms:
CHEMBL3980898
Type:
Small organic molecule
Emp. Form.:
C22H23F2NO5
Mol. Mass.:
419.4185
SMILES:
CO[C@H]1C[C@@H](C1)Oc1cc(F)c(F)c(n1)-c1ccc2O[C@@H](CCC(O)=O)CCc2c1 |r,wU:4.6,wD:20.22,2.1,(19.4,-3.02,;19.4,-4.56,;20.74,-5.33,;21.14,-6.82,;22.62,-6.41,;22.23,-4.93,;23.96,-7.18,;25.29,-6.4,;25.28,-4.85,;26.62,-4.08,;26.62,-2.54,;27.95,-4.85,;29.29,-4.08,;27.95,-6.39,;26.62,-7.16,;29.28,-7.16,;29.28,-8.71,;30.61,-9.48,;31.94,-8.71,;33.28,-9.49,;34.63,-8.72,;35.96,-9.49,;37.3,-8.72,;38.63,-9.5,;38.63,-11.04,;39.97,-8.73,;34.63,-7.16,;33.28,-6.38,;31.94,-7.16,;30.61,-6.39,)|
Structure:
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