Table S1 - Tyrosine Kinase Syk Non-Enzymatic Inhibitors and Potential Anti-Allergic Drug-Like Compounds Discovered by Virtual and In Vitro Screening

The 85 most active compounds selected after in silico and in vitro screen. For each compound, the ChemBridge ID and the cluster to which it belongs are reported. Direct binding to Syk of some compounds was measured using fluorescence spectroscopy (Kd: dissociation constant). Antibody inhibition percentage reflects the capacity of each compound to inhibit the binding of scFv G4G11 to Syk (final concentrations of 10 µM for small molecules and 100 nM for G4G11). The ability of each compound to inhibit the liberation of allergic mediators from mast cells is measured (**: IC50 values of cell degranulation ≥20 µM). Some physicochemical properties computed with FAFDrugs2, as well as the possible ADMET problems detected by our tool are reported. The computations involved: molecular weight (MW), logP, topological polar surface area (tPSA), H-bond acceptors and donors (HBA, HBD). (PDF)