This repository particularly contains a curated ligand library generated during the preliminary phase of a computational anticancer drug discovery study. It includes; a. A total ligand library and filtered phytochemical library (Deduplication and PAINS filter) compiled from selected Nepalese medicinal plants retained for subsequent computational screening studies. b. A literature-based summary of the anticancer activities of the selected plant species, including relevant references. Overall, the datasets are provided to improve transparency, facilitate reproducibility of compound selection, and support future investigations involving plant-derived bioactive compounds and computational drug discovery approaches.