Target
Cytochrome P450 3A4
Ligand
BDBM50380672
Substrate
n/a
Meas. Tech.
ChEMBL_813216 (CHEMBL2020948)
IC50
3100±n/a nM
Citation
 Mirguet, OLamotte, YDonche, FToum, JGellibert, FBouillot, AGosmini, RNguyen, VLDelannée, DSeal, JBlandel, FBoullay, ABBoursier, EMartin, SBrusq, JMKrysa, GRiou, ATellier, RCostaz, AHuet, PDudit, YTrottet, LKirilovsky, JNicodeme, E From ApoA1 upregulation to BET family bromodomain inhibition: discovery of I-BET151. Bioorg Med Chem Lett 22:2963-7 (2012) [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:
BDBM50380672
Synonyms:
CHEMBL2017276
Type:
Small organic molecule
Emp. Form.:
C28H23N5O4
Mol. Mass.:
493.5133
SMILES:
COc1cc2c(Nc3ccccc3C(=O)c3ccccn3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(7.23,1.46,;7.23,-.08,;8.56,-.85,;9.89,-.08,;11.22,-.84,;12.55,-.07,;12.54,1.47,;11.21,2.24,;9.89,1.45,;8.55,2.21,;8.54,3.76,;9.87,4.53,;11.21,3.77,;12.54,4.54,;13.87,3.78,;12.54,6.08,;11.2,6.84,;11.19,8.39,;12.53,9.17,;13.87,8.39,;13.87,6.85,;13.89,-.83,;13.9,-2.38,;12.56,-3.15,;11.23,-2.38,;9.89,-3.16,;8.56,-2.39,;7.22,-3.16,;7.19,-4.7,;8.42,-5.63,;5.72,-5.15,;4.84,-3.88,;5.77,-2.66,;5.32,-1.18,;15.22,-.05,;16.55,-.81,;15.21,1.49,)|
Structure:
Search PDB for entries with ligand similarity: