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Target
Cytochrome P450 2C9
Ligand
BDBM50253091
Substrate
n/a
Meas. Tech.
ChEBML_1685400
IC50
>30000±n/a nM
Citation
 Tarr, JC; Wood, MR; Noetzel, MJ; Bertron, JL; Weiner, RL; Rodriguez, AL; Lamsal, A; Byers, FW; Chang, S; Cho, HP; Jones, CK; Niswender, CM; Wood, MW; Brandon, NJ; Duggan, ME; Conn, PJ; Bridges, TM; Lindsley, CW Challenges in the development of an M Bioorg Med Chem Lett 27:2990-2995 (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:
BDBM50253091
Synonyms:
CHEMBL4083081
Type:
Small organic molecule
Emp. Form.:
C18H17F3N6OS
Mol. Mass.:
422.427
SMILES:
Cc1nnc2sc(C(=O)NC3CN(C3)c3ccc(nc3)C(F)(F)F)c(N)c2c1C
Structure:
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