Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50380670
Substrate
n/a
Meas. Tech.
ChEMBL_813215 (CHEMBL2020947)
IC50
1200±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 2C9
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | CP2C9_HUMAN | CYP2C10 | CYP2C9 | CYPIIC9 | Cytochrome P450 2C9 (CYP2C9 ) | Cytochrome P450 2C9 (CYP2C9) | P-450MP | P450 MP-4/MP-8 | P450 PB-1 | S-mephenytoin 4-hydroxylase
Type:
Enzyme
Mol. Mass.:
55636.33
Organism:
Homo sapiens (Human)
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50380670
Synonyms:
CHEMBL2017274
Type:
Small organic molecule
Emp. Form.:
C26H28N4O3
Mol. Mass.:
444.5255
SMILES:
COc1cc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(23.31,-46.88,;23.31,-48.42,;24.65,-49.19,;25.97,-48.42,;27.31,-49.18,;28.64,-48.41,;28.63,-46.87,;27.29,-46.1,;25.97,-46.88,;24.64,-46.13,;24.62,-44.58,;25.96,-43.8,;27.29,-44.57,;28.62,-43.79,;29.96,-44.56,;28.62,-42.25,;29.95,-43.01,;29.97,-49.17,;29.98,-50.72,;28.65,-51.49,;27.31,-50.72,;25.98,-51.5,;24.64,-50.73,;23.31,-51.5,;23.27,-53.04,;24.5,-53.97,;21.8,-53.49,;20.92,-52.22,;21.85,-51,;21.4,-49.52,;31.3,-48.39,;32.64,-49.15,;31.29,-46.85,)|
Structure:
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