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GS-CAM - d 15 T PP, bis trifluoroacetate salt Glutathione (26.0 mg, 85 mol, 1.1 eq) was added to a solution of IAM- d 15 TPP iodide 40 (51.0 mg, 0.077 mmol, 1.0 eq) and triethylamine (35 mL, 0.255 mmol, 3.0 eq) in methanol (1.0 mL)

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The cluster with greatest number of poses was prioritized and all poses from it were rescored through the Molecular Mechanics with Generalized Born and Surface Area (MMGBSA) solvation module from Schrodingers Prime to estimate respective binding free energy G values in kcal/mol