Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50380673
Substrate
n/a
Meas. Tech.
ChEMBL_813215 (CHEMBL2020947)
IC50
5100±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:
BDBM50380673
Synonyms:
CHEMBL2017279
Type:
Small organic molecule
Emp. Form.:
C26H27N5O4
Mol. Mass.:
473.5237
SMILES:
COc1cc2c(Nc3ccccc3N3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(9.05,-12.9,;9.05,-14.44,;10.38,-15.21,;11.71,-14.43,;13.04,-15.2,;14.37,-14.43,;14.36,-12.89,;13.03,-12.12,;11.71,-12.9,;10.37,-12.15,;10.36,-10.6,;11.69,-9.82,;13.03,-10.59,;14.36,-9.81,;15.69,-10.58,;17.02,-9.82,;17.02,-8.28,;15.69,-7.51,;14.35,-8.27,;15.71,-15.19,;15.72,-16.74,;14.38,-17.51,;13.05,-16.74,;11.71,-17.52,;10.38,-16.75,;9.04,-17.52,;9.01,-19.06,;10.24,-19.99,;7.54,-19.51,;6.66,-18.24,;7.59,-17.02,;7.14,-15.54,;17.04,-14.41,;18.37,-15.17,;17.03,-12.87,)|
Structure:
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