Reaction Details  Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50578656
Substrate
n/a
Meas. Tech.
ChEMBL_2133670 (CHEMBL4843280)
IC50
2200±n/a nM
Citation
 Hamilton, MM; Mseeh, F; McAfoos, TJ; Leonard, PG; Reyna, NJ; Harris, AL; Xu, A; Han, M; Soth, MJ; Czako, B; Theroff, JP; Mandal, PK; Burke, JP; Virgin-Downey, B; Petrocchi, A; Pfaffinger, D; Rogers, NE; Parker, CA; Yu, SS; Jiang, Y; Krapp, S; Lammens, A; Trevitt, G; Tremblay, MR; Mikule, K; Wilcoxen, K; Cross, JB; Jones, P; Marszalek, JR; Lewis, RT Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J Med Chem 64:11302-11329 (2021) [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:
BDBM50578656
Synonyms:
CHEMBL4858219
Type:
Small organic molecule
Emp. Form.:
C23H22ClF2N3O
Mol. Mass.:
429.89
SMILES:
[H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)c(F)cc12 |r|
Structure:
Search PDB for entries with ligand similarity: