Here, with a structured-based virtual screening of agents targeting CDRs employing the molecular library, we identified a set of candidates that exhibited a potent tumor cell growth inhibition effect in prostate cancer, especially compounds, including Q199, XDD60, and A79, showed superior anti-tumor efficacy in advanced prostate cancer cell models compared with the clinical prevalent AR antagonist enzalutamide. The gene discussed is AR; the disease is prostate carcinoma.