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Abstract Ebola virus (EBOV) causes outbreaks with high fatality rates, yet potent small-molecule inhibitors targeting EBOV glycoprotein (GP) remain limited. Here, using DNA-encoded chemical libraries, we screen 4.73 billion compounds against EBOV GP and, through stereochemical optimization, identify MWAC-3634. This compound binds GP with high affinity (Kd=40.7 nM), potently neutralizes infection (IC₅₀ = 0.65 nM), shows no detectable cytotoxicity, and exhibits favorable pharmacokinetics in mice.
There are many reported examples of small structural modifications to GPCR-targeted ligands leading to major changes in their functional activity, converting agonists into antagonists or vice versa. These shifts in functional activity are often accompanied by negligible changes in binding affinity.
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