Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50283490
Substrate
n/a
Meas. Tech.
ChEMBL_1725556 (CHEMBL4140834)
IC50
>30000±n/a nM
Citation
 Abe, M; Seto, M; Gogliotti, RG; Loch, MT; Bollinger, KA; Chang, S; Engelberg, EM; Luscombe, VB; Harp, JM; Bubser, M; Engers, DW; Jones, CK; Rodriguez, AL; Blobaum, AL; Conn, PJ; Niswender, CM; Lindsley, CW Discovery of VU6005649, a CNS Penetrant mGlu ACS Med Chem Lett 8:1110-1115 (2017) [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:
BDBM50283490
Synonyms:
CHEMBL4172016
Type:
Small organic molecule
Emp. Form.:
C16H12F5N3O
Mol. Mass.:
357.278
SMILES:
COc1cc(F)c(cc1F)-c1c(C)nn2c(cc(C)nc12)C(F)(F)F |(24.3,-44,;25.32,-42.84,;24.84,-41.38,;25.87,-40.23,;25.37,-38.77,;26.4,-37.61,;23.87,-38.46,;22.85,-39.61,;23.33,-41.07,;22.3,-42.22,;23.39,-36.99,;24.29,-35.75,;25.83,-35.74,;23.38,-34.52,;21.92,-35,;20.59,-34.22,;19.26,-35,;19.26,-36.54,;17.92,-37.31,;20.59,-37.3,;21.93,-36.53,;20.59,-32.68,;21.92,-31.91,;19.25,-31.91,;20.57,-31.14,)|
Structure:
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