Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50110189
Substrate
n/a
Meas. Tech.
ChEMBL_1511560 (CHEMBL3607060)
IC50
14800±n/a nM
Citation
 Zhou, Y; Malosh, C; Conde-Ceide, S; Martínez-Viturro, CM; Alcázar, J; Lavreysen, H; Mackie, C; Bridges, TM; Daniels, JS; Niswender, CM; Jones, CK; Macdonald, GJ; Steckler, T; Conn, PJ; Stauffer, SR; Bartolomé-Nebreda, JM; Lindsley, CW Further optimization of the mGlu5 PAM clinical candidate VU0409551/JNJ-46778212: Progress and challenges towards a back-up compound. Bioorg Med Chem Lett 25:3515-9 (2015) [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:
BDBM50110189
Synonyms:
CHEMBL3605296
Type:
Small organic molecule
Emp. Form.:
C20H17N5O3
Mol. Mass.:
375.3807
SMILES:
O=C(N1CCc2nc(COc3ccccc3)oc2C1)c1n[nH]c2ncccc12
Structure:
Search PDB for entries with ligand similarity: