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. Author manuscript; available in PMC: 2020 Dec 12.
Published in final edited form as: J Med Chem. 2019 Nov 26;62(23):10645–10663. doi: 10.1021/acs.jmedchem.9b00966

Table 3.

29-Variants Differing in Overall Shape, Size, and Polarity that Did Not Undergo a Docking Routinea

synthesized variant name estimated ΔGbinding (kcal mol−1) estimated Kd (nM) ratio of Kd 29/Kd variant molecular weight (Da) topological polar surface area (Å2) consensus log P
29–238 −9.6 92 0.4 575 129.0 4.8
29–255 −11.0 9 4.4 542 142.5 5.3
29–278 −9.9 55 0.7 543 101.3 5.7
29–280 −9.6 92 0.4 575 101.3 6.0
29–286 −9.9 55 0.7 517 101.3 5.2
ZINC08767731, “29” −10.1 40 1 459 113.8 4.6
a

Estimated Kd values for the ligand interactions with P-gp were calculated from the lowest estimated binding ΔG values from the AutoDock calculations. The ratio of Kd values is given as a relative value for potentially changed affinities exhibited by the respective variants over the parent P-gp inhibitor compound 29. Molecular weights, topological polar surface areas, and consensus log P values were calculated at the SwissADME website (http://www.swissadme.ch/) as described in the Experimental Section.