Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50041691
Substrate
n/a
Meas. Tech.
ChEMBL_1446302 (CHEMBL3373696)
IC50
>50000±n/a nM
Citation
 Buzard, DJ; Kim, SH; Lopez, L; Kawasaki, A; Zhu, X; Moody, J; Thoresen, L; Calderon, I; Ullman, B; Han, S; Lehmann, J; Gharbaoui, T; Sengupta, D; Calvano, L; Montalban, AG; Ma, YA; Sage, C; Gao, Y; Semple, G; Edwards, J; Barden, J; Morgan, M; Chen, W; Usmani, K; Chen, C; Sadeque, A; Christopher, RJ; Thatte, J; Fu, L; Solomon, M; Mills, D; Whelan, K; Al-Shamma, H; Gatlin, J; Le, M; Gaidarov, I; Anthony, T; Unett, DJ; Blackburn, A; Rueter, J; Stirn, S; Behan, DP; Jones, RM Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor. ACS Med Chem Lett 5:1313-7 (2014) [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:
BDBM50041691
Synonyms:
CHEMBL3358920 | US11149292, Compound (R)-2-(7-(4-cyclopentyl-3-(trifluoromethyl)benzyloxy)-
Type:
Small organic molecule
Emp. Form.:
C26H26F3NO3
Mol. Mass.:
457.4847
SMILES:
OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21 |r|
Structure:
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