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Target
Cytochrome P450 3A4
Ligand
BDBM174948
Substrate
US9096593, 7-Benzyloxy-4-trifluoromethylcoumarin (BFC)
Meas. Tech.
Inhibition Enzyme Assay
IC50
5000±n/a nM
Citation
 Zhang, J; Ibrahim, PN; Bremer, R; Spevak, W; Cho, H Compounds and methods for kinase modulation, and indications therefor US Patent  US9096593 Publication Date 8/4/2015 
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:
Human
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Inhibitor
Name:
BDBM174948
Synonyms:
US9096593, P-2049
Type:
Small organic molecule
Emp. Form.:
C21H19F2N5O
Mol. Mass.:
395.4053
SMILES:
COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM21150
Synonyms:
7-(benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one | 7-BFC | 7-benzyloxy-4-trifluoromethylcoumarin | BFC
Type:
Small organic molecule
Emp. Form.:
C17H11F3O3
Mol. Mass.:
320.2626
SMILES:
FC(F)(F)c1cc(=O)oc2cc(OCc3ccccc3)ccc12
Structure:
Search PDB for entries with ligand similarity: