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. 2021 Oct 6;3(1):44–55. doi: 10.1039/d1cb00135c

Summary of XFS, MST and TSA results for nsp10 targeting fragment hits and calculated properties of the fragments. The ΔTm values of nsp10 in the presence of fragments obtained from nanoDSF and fragment affinities for nsp10 as determined by MST are given. Molecular weight, MW; polar surface areas, PSA; calculated logP, clogP; HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; MolLogS, calculated solubility; lifc, ligand-induced fluorescence change. TSA experiments were conducted in duplicate, whereas MST experiments were carried out in triplicate and are therefore presented individually or as average ± SD. The average Tm of nsp10 without any ligand under the same assay conditions was determined to be 46.6 ± 0.4 °C (n = 11).

Fragment ID Binding site MST nsp10 Kd [mM] TSA nsp10 ΔTm [°C] MW [Da] clogP HBA and HBD tPSA [Å2] MolLogS [Log (moles L−1)]
VT00022 1 & 2 >20 mM Atypical curve 144.07 1.35 1/1 24.39 −1.60
VT00221 2 7.4 ± 3.1 −2.6 and −2.3 144.18 0.80 1/2 38.38 −2.21
VT00239 2 1.9 ± 0.7 −3.6 and −3.5 137.19 −0.42 1/2 41.62 −1.05
VT00265 2 lifc 0 and −1.3 133.15 −0.38 1/3 50.41 −1.10