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Target
Cytochrome P450 2C9
Ligand
BDBM50598999
Substrate
n/a
Meas. Tech.
ChEMBL_2228821 (CHEMBL5142334)
IC50
31800±n/a nM
Citation
 Ju, H; Hou, L; Zhao, F; Zhang, Y; Jia, R; Guizzo, L; Bonomini, A; Zhang, J; Gao, Z; Liang, R; Bertagnin, C; Kong, X; Ma, X; Kang, D; Loregian, A; Huang, B; Liu, X; Zhan, P Iterative Optimization and Structure-Activity Relationship Studies of Oseltamivir Amino Derivatives as Potent and Selective Neuraminidase Inhibitors  J Med Chem 65:11550-11573 (2022) [PubMed] 
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:
BDBM50598999
Synonyms:
CHEMBL5197351
Type:
Small organic molecule
Emp. Form.:
C25H31ClN2O4S
Mol. Mass.:
491.043
SMILES:
CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2Cl)-c2ccsc2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Structure:
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