Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50549837
Substrate
n/a
Meas. Tech.
ChEMBL_2025888 (CHEMBL4679701)
IC50
7000±n/a nM
Citation
 Bandarage, UK; Aronov, AM; Cao, J; Come, JH; Cottrell, KM; Davies, RJ; Giroux, S; Jacobs, M; Mahajan, S; Messersmith, D; Moody, CS; Swett, R; Xu, J Discovery of a Novel Series of Potent and Selective Alkynylthiazole-Derived PI3K? Inhibitors. ACS Med Chem Lett 12:129-135 (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:
BDBM50549837
Synonyms:
CHEMBL4759283
Type:
Small organic molecule
Emp. Form.:
C20H24N4O4S
Mol. Mass.:
416.494
SMILES:
COc1cc(cnc1OC)C#Cc1sc(NC(=O)NCCOCC2CC2)nc1C
Structure:
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