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1、Articlepubs.acs.org/jmcDiscovery,Synthesis,AndStructure-BasedOptimizationofaSeriesofN?(tert-Butyl)-2?(N?arylamido)-2-(pyridin-3-yl)Acetamides(ML188)asPotentNoncovalentSmallMoleculeInhibitorsoftheSevereAcuteRespiratorySyndromeCoronavirus(SARS-CoV)3CLProtease?,?,§⊥?,?,§?,?,§∥JonJacobs,ValerieGrum-Tok

2、ars,YaZhou,MarkTurlington,S.AdrianSaldanha,∥▽?,?,§▽▽PeterChase,AimeeEggler,EricS.Dawson,YahiraM.Baez-Santos,SakshiTomar,???,?,§,#∥,▽AnnaM.Mielech,SusanC.Baker,CraigW.Lindsley,PeterHodder,AndrewMesecar,*,?,?,§,#andShaunR.Stau?er*?DepartmentofPharmacology,VanderbiltUniversityMedicalCenter,Nashville,T

3、ennessee37232,UnitedStates?VanderbiltCenterforNeuroscienceDrugDiscovery,VanderbiltUniversityMedicalCenter,Nashville,Tennessee37232,UnitedStates§VanderbiltSpecializedChemistryCenterforProbeDevelopment(MLPCN),Nashville,Tennessee37232,UnitedStates⊥DepartmentofMolecularPharmacologyandBiologicalChemistr

4、y,NorthwesternUniversity,Chicago,Illinois60607,UnitedStates∥LeadIdenti?cationDivision,TranslationalResearchInstitute,ScrippsResearchInstituteMolecularScreeningCenter,130ScrippsWay,Jupiter,Florida33458,UnitedStates▽DepartmentofBiologicalSciences,PurdueUniversity,915WestStateStreet,WestLafayette,Indi

5、ana47907,UnitedStates?DepartmentofMicrobiologyandImmunology,LoyolaUniversityMedicalCenter,2160SouthFirstAvenue,Maywood,Illinois60153,UnitedStates#DepartmentofChemistry,VanderbiltUniversity,Nashville,Tennessee37232,UnitedStates*SSupportingInformationABSTRACT:Ahigh-throughputscreenoftheNIHmolecularli

6、brariessamplecollectionandsubsequentoptimizationofaleaddipeptide-likeseriesofsevereacuterespiratorysyndrome(SARS)mainprotease(3CLpro)inhibitorsledtotheidenti?cationofprobecompoundML188(16-(R),(R)-N-(4-(tert-butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-car-boxamide,Pubche

7、mCID:46897844).Unlikethemajorityofreportedcoronavirus3CLproinhibitorsthatactviacovalentmodi?cationoftheenzyme,16-(R)isanoncovalentSARS-CoV3CLproinhibitorwithmoderateMWandgoodenzymeandantiviralinhibitoryacti