Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50100556
Substrate
n/a
Meas. Tech.
ChEMBL_1456764 (CHEMBL3367086)
IC50
250±n/a nM
Citation
 Park, EJ; Ahn, YG; Jung, SH; Bang, HJ; Kim, M; Hong, DJ; Kim, J; Suh, KH; Kim, YJ; Kim, D; Kim, EY; Lee, K; Min, KH Discovery of novel pyrimidine and malonamide derivatives as TGR5 agonists. Bioorg Med Chem Lett 24:4271-5 (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:
BDBM50100556
Synonyms:
CHEMBL3321845
Type:
Small organic molecule
Emp. Form.:
C20H16Cl2N4O2
Mol. Mass.:
415.273
SMILES:
CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Structure:
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