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Target
Cytochrome P450 2C9
Ligand
BDBM50092645
Substrate
n/a
Meas. Tech.
ChEMBL_1554475 (CHEMBL3767772)
IC50
24000±n/a nM
Citation
 Edmondson, SD; Zhu, C; Kar, NF; Di Salvo, J; Nagabukuro, H; Sacre-Salem, B; Dingley, K; Berger, R; Goble, SD; Morriello, G; Harper, B; Moyes, CR; Shen, DM; Wang, L; Ball, R; Fitzmaurice, A; Frenkl, T; Gichuru, LN; Ha, S; Hurley, AL; Jochnowitz, N; Levorse, D; Mistry, S; Miller, RR; Ormes, J; Salituro, GM; Sanfiz, A; Stevenson, AS; Villa, K; Zamlynny, B; Green, S; Struthers, M; Weber, AE Discovery of Vibegron: A Potent and Selectiveß3 Adrenergic Receptor Agonist for the Treatment of Overactive Bladder. J Med Chem 59:609-23 (2016) [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:
BDBM50092645
Synonyms:
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-4-(4-(4-(trifluoromethyl)phenyl)thiazol-2-yl)benzenesulfonamide | CHEMBL111201 | L-796568 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-[4-(4-trifluoromethyl-phenyl)-thiazol-2-yl]-benzenesulfonamide | N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-[3-(4-trifluoromethyl-phenyl)-thiazol-2-yl]-benzenesulfonamide | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-[4-(4-trifluoromethyl-phenyl)-thiazol-2-yl]-benzenesulfonamide
Type:
Small organic molecule
Emp. Form.:
C31H27F3N4O3S2
Mol. Mass.:
624.696
SMILES:
O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Structure:
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