. 2015 Oct 22;24(6):1229–1242. doi: 10.1016/j.sjbs.2015.10.003

Table 1.

2D structure of the selected inhibitors from Drug Bank database and reference compounds respectively with their docking scores.

Drug Bank id	Compound structure	Mol. Wt.	Mol. formula	Docking score
DB08045		360.814	C₁₈H₁₉ClN₃O₃⁺	−14.072
DB01204		446.496	C₂₂H₃₀N₄O₆²⁺	−13.456
DB07766		365.383	C₂₀H₁₉N₃O₄	−11.807
DB01772		409.410	C₂₂H₂₀FN₃O₄	−11.505
DB02594		227.217	C₉H₁₃N₃O₄	−11.469
DB07715		270.237	C₁₅H₁₀O₅	−11.353
DB07163		311.333	C₁₇H₁₆FN₄O⁺	−10.826
DB08133		316.335	C₁₄H₁₂N₄O₃S	−10.679
2-Amino-4-heteroaryl-pyrimidine^r	–	–	–	−8.639

r = reference compound.