O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
Noncovalent compounds 14, 18, 21 and 23 by Jorgensen lab reported in fluorescence inhibition assay as IC50 of 128, 24, 18 and 20 nM, respectively.
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV‐2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations Chun-Hui Zhang,# Elizabeth A. Stone,# Maya Deshmukh,# Joseph A. Ippolito,# Mohammad M. Ghahremanpour, Julian Tirado-Rives, Krasimir A. Spasov, Shuo Zhang, Yuka Takeo, Shalley N. Kudalkar, Zhuobin Liang, Farren Isaacs, Brett Lindenbach, Scott J. Miller, Karen S. Anderson,* and William L. Jorgensen*. DOI: https://dx.doi.org/10.1021/acscentsci.1c00039