Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50380680
Substrate
n/a
Meas. Tech.
ChEMBL_873609 (CHEMBL2187898)
IC50
1000±n/a nM
Citation
 Seal, J; Lamotte, Y; Donche, F; Bouillot, A; Mirguet, O; Gellibert, F; Nicodeme, E; Krysa, G; Kirilovsky, J; Beinke, S; McCleary, S; Rioja, I; Bamborough, P; Chung, CW; Gordon, L; Lewis, T; Walker, AL; Cutler, L; Lugo, D; Wilson, DM; Witherington, J; Lee, K; Prinjha, RK Identification of a novel series of BET family bromodomain inhibitors: binding mode and profile of I-BET151 (GSK1210151A). Bioorg Med Chem Lett 22:2968-72 (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:
BDBM50380680
Synonyms:
CHEMBL2017288
Type:
Small organic molecule
Emp. Form.:
C24H22N4O3
Mol. Mass.:
414.4565
SMILES:
COc1cc2c3n([C@H](C)c4ccccc4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(3.4,-41.04,;3.4,-42.58,;4.73,-43.35,;6.06,-42.58,;7.4,-43.35,;8.72,-42.57,;9.03,-41.07,;8.26,-39.74,;6.72,-39.74,;9.03,-38.41,;10.56,-38.41,;11.34,-37.08,;10.57,-35.74,;9.02,-35.75,;8.25,-37.08,;10.55,-40.9,;11.31,-39.56,;11.19,-42.29,;10.06,-43.33,;10.07,-44.88,;8.73,-45.66,;7.4,-44.89,;6.07,-45.67,;4.73,-44.9,;3.4,-45.67,;3.36,-47.21,;4.59,-48.14,;1.89,-47.65,;1.01,-46.39,;1.94,-45.16,;1.49,-43.69,)|
Structure:
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