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Pharmacophore elucidation using MOE software.a
aMolecules are illustrated in stick form: gray = carbon, red = oxygen, blue = nitrogen; green mesh balls = hydrophobic center (Uns = unsaturated, Aro = aromatic, Ali = aliphatic); blue mesh balls = possible electron acceptor site; A: enones (active in FP assay), B: acrylates (IC50 < 30 μM), C: acrylamides (active in FP assay).
