Target
Cytochrome P450 3A4
Ligand
BDBM50283489
Substrate
n/a
Meas. Tech.
ChEMBL_1725558 (CHEMBL4140836)
IC50
>30000±n/a nM
Citation
 Abe, MSeto, MGogliotti, RGLoch, MTBollinger, KAChang, SEngelberg, EMLuscombe, VBHarp, JMBubser, MEngers, DWJones, CKRodriguez, ALBlobaum, ALConn, PJNiswender, CMLindsley, CW Discovery of VU6005649, a CNS Penetrant mGlu ACS Med Chem Lett 8:1110-1115 (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:
BDBM50283489
Synonyms:
CHEMBL4168668
Type:
Small organic molecule
Emp. Form.:
C16H12F5N3O
Mol. Mass.:
357.278
SMILES:
COc1cc(F)c(-c2c(C)nn3c(cc(C)nc23)C(F)(F)F)c(F)c1 |(75.94,-28.33,;76.96,-27.18,;76.48,-25.72,;74.97,-25.41,;74.49,-23.95,;72.98,-23.63,;75.51,-22.79,;75.03,-21.33,;75.93,-20.09,;77.47,-20.08,;75.01,-18.86,;73.56,-19.33,;72.23,-18.56,;70.9,-19.33,;70.9,-20.87,;69.56,-21.65,;72.23,-21.64,;73.57,-20.87,;72.23,-17.02,;73.56,-16.25,;70.89,-16.25,;72.21,-15.48,;77.01,-23.11,;78.04,-21.95,;77.51,-24.56,)|
Structure:
Search PDB for entries with ligand similarity: