Since the co-crystal structures of GDC-6036 and LY3537982 are not available, we decided to investigate the putative binding modes of these two compounds by utilizing the available structural information of SII-P binders and microsecond timescale molecular dynamics (MD) simulations (a total of 100 µs for each compound). Furthermore, we utilized quantum mechanics (QM) calculations to estimate the energetic barriers for the atropisomers of the two compounds.