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. Author manuscript; available in PMC: 2020 Jan 10.
Published in final edited form as: J Comput Aided Mol Des. 2019 Jan 10;33(1):1–18. doi: 10.1007/s10822-018-0180-4

Table 1.

Number of ligands for each target, excluding or including Kd and IC50 >10 μM, as indicated. The highest affinity of any ligand in each set is also provided. For CatS, these data are provided for all ligands (CatS All), and for only the 19 ligands with associated ligand-protein crystal structures (CatS Xtal). The asterisk denotes that the dataset consists of Kd values for two compounds for the wild type and five mutants of the nonphosphorylated ABL1 protein: ABL1(F317I), ABL1(F317L), ABL1(H396P), ABL1(Q252H), and ABL1(T315I).

No Kd or IC50
Target All Kd Or IC50 >10 μM Highest Affinity [μM]
CatS All 136 136 0.003
Cats Xtal 19 19 0.015
ABL1* 2 2 0.049
JAK2 SC2 89 37 0.00066
JAK2 SC3 17 11 0.053
p38-α 72 31 0.00028
TIE2 18 8 0.0034
VEGFR2 85 43 0.00062