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Target
Cytochrome P450 2C9
Ligand
BDBM50505569
Substrate
n/a
Meas. Tech.
ChEMBL_1823315 (CHEMBL4323079)
IC50
3500±n/a nM
Citation
 Tadano, G; Komano, K; Yoshida, S; Suzuki, S; Nakahara, K; Fuchino, K; Fujimoto, K; Matsuoka, E; Yamamoto, T; Asada, N; Ito, H; Sakaguchi, G; Kanegawa, N; Kido, Y; Ando, S; Fukushima, T; Teisman, A; Urmaliya, V; Dhuyvetter, D; Borghys, H; Van Den Bergh, A; Austin, N; Gijsen, HJM; Yamano, Y; Iso, Y; Kusakabe, KI Discovery of an Extremely Potent Thiazine-Based ?-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose. J Med Chem 62:9331-9337 (2019) [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:
BDBM50505569
Synonyms:
CHEMBL4557670
Type:
Small organic molecule
Emp. Form.:
C18H18F3N5O2S
Mol. Mass.:
425.428
SMILES:
C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4|
Structure:
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