Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50380671
Substrate
n/a
Meas. Tech.
ChEMBL_813216 (CHEMBL2020948)
IC50
1900±n/a nM
Citation
 Mirguet, O; Lamotte, Y; Donche, F; Toum, J; Gellibert, F; Bouillot, A; Gosmini, R; Nguyen, VL; Delannée, D; Seal, J; Blandel, F; Boullay, AB; Boursier, E; Martin, S; Brusq, JM; Krysa, G; Riou, A; Tellier, R; Costaz, A; Huet, P; Dudit, Y; Trottet, L; Kirilovsky, J; Nicodeme, 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:
BDBM50380671
Synonyms:
CHEMBL2017275
Type:
Small organic molecule
Emp. Form.:
C28H31N5O4
Mol. Mass.:
501.5768
SMILES:
COc1cc2c(Nc3ccccc3CCN3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(-7.39,1.64,;-7.39,.1,;-6.05,-.67,;-4.72,.1,;-3.39,-.66,;-2.06,.11,;-2.07,1.65,;-3.41,2.41,;-4.72,1.63,;-6.06,2.39,;-6.07,3.94,;-4.74,4.71,;-3.41,3.95,;-2.07,4.72,;-.74,3.96,;.59,4.73,;1.93,3.95,;3.26,4.72,;3.27,6.26,;1.93,7.03,;.59,6.26,;-.73,-.65,;-.72,-2.2,;-2.05,-2.97,;-3.39,-2.21,;-4.72,-2.98,;-6.06,-2.21,;-7.39,-2.98,;-7.42,-4.52,;-6.2,-5.46,;-8.9,-4.97,;-9.78,-3.71,;-8.85,-2.48,;-9.29,-1.01,;.6,.13,;1.94,-.63,;.59,1.67,)|
Structure:
Search PDB for entries with ligand similarity: