Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50380681
Substrate
n/a
Meas. Tech.
ChEMBL_813216 (CHEMBL2020948)
IC50
2400±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:
BDBM50380681
Synonyms:
CHEMBL2017290
Type:
Small organic molecule
Emp. Form.:
C25H24N4O3
Mol. Mass.:
428.4831
SMILES:
CC[C@H](c1ccccc1)n1c2c(cnc3cc(-c4c(C)noc4C)c(OC)cc23)[nH]c1=O |r,wD:2.9,(32.31,-39.16,;33.08,-40.49,;34.62,-40.49,;35.39,-39.16,;36.92,-39.16,;37.69,-37.83,;36.92,-36.5,;35.38,-36.5,;34.61,-37.83,;35.39,-41.83,;35.08,-43.33,;36.42,-44.08,;36.43,-45.64,;35.09,-46.41,;33.76,-45.64,;32.43,-46.42,;31.09,-45.65,;29.76,-46.42,;29.72,-47.96,;30.95,-48.89,;28.25,-48.41,;27.37,-47.14,;28.3,-45.92,;27.85,-44.44,;31.09,-44.11,;29.76,-43.34,;29.76,-41.8,;32.42,-43.34,;33.76,-44.1,;37.55,-43.05,;36.91,-41.65,;37.67,-40.31,)|
Structure:
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