Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50460863
Substrate
n/a
Meas. Tech.
ChEMBL_1770474 (CHEMBL4222586)
IC50
5700±n/a nM
Citation
 Ginnetti, AT; Paone, DV; Stauffer, SR; Potteiger, CM; Shaw, AW; Deng, J; Mulhearn, JJ; Nguyen, DN; Segerdell, C; Anquandah, J; Calamari, A; Cheng, G; Leitl, MD; Liang, A; Moore, E; Panigel, J; Urban, M; Wang, J; Fillgrove, K; Tang, C; Cook, S; Kane, S; Salvatore, CA; Graham, SL; Burgey, CS Identification of second-generation P2X3 antagonists for treatment of pain. Bioorg Med Chem Lett 28:1392-1396 (2018) [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:
BDBM50460863
Synonyms:
CHEMBL4227228
Type:
Small organic molecule
Emp. Form.:
C28H24FN5O2
Mol. Mass.:
481.5209
SMILES:
C[C@@H](NC(=O)c1cc(cc(c1)-c1ccc(C)cn1)C1=NO[C@@H](C1)c1ccccn1)c1ccc(F)cn1 |r,t:20|
Structure:
Search PDB for entries with ligand similarity: