Discovery of a natural product inhibitor targeting protein neddylation by structure-based virtual screening

► Identification of natural product NAE inhibitor (1) by virtual screening. ► Compound 1 may be a structural mimic NAE inhibitor to ATP and MLN4924. ► Compound 1 inhibits NAE activity in both cell-free and cell-based assays. ► Compound 1 is selective over analogus E1 enzymes UAE and SAE.