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. 2022 Apr 28;27(9):2823. doi: 10.3390/molecules27092823

Table 6.

Structures of designed hits and their predicted activities against ERα.

# Ligand
Structure		 3DPhypI/3-D QSAR pred. pIC50 # Ligand
Structure		 3DPhypI/3-D QSAR pred. pIC50 b
SB a LB b SB a LB b
3DPQ-1 graphic file with name molecules-27-02823-i042.jpg 9.20 9.17 3DPQ-7 graphic file with name molecules-27-02823-i043.jpg 9.26 9.11
3DPQ-2 graphic file with name molecules-27-02823-i044.jpg 9.21 9.12 3DPQ-8 graphic file with name molecules-27-02823-i045.jpg 9.04 8.95
3DPQ-3 graphic file with name molecules-27-02823-i046.jpg 9.37 9.29 3DPQ-9 graphic file with name molecules-27-02823-i047.jpg 9.31 9.26
3DPQ-4 graphic file with name molecules-27-02823-i048.jpg 9.26 9.22 3DPQ-10 graphic file with name molecules-27-02823-i049.jpg 9.18 9.05
3DPQ-5 graphic file with name molecules-27-02823-i050.jpg 9.05 8.92 3DPQ-11 graphic file with name molecules-27-02823-i051.jpg 9.12 9.28
3DPQ-6 graphic file with name molecules-27-02823-i052.jpg 9.01 8.91 3DPQ-12 graphic file with name molecules-27-02823-i053.jpg 9.42 9.35

a The designed compounds SB predicted activities by the 3DPhypI/3-D QSAR model; b The designed compounds LB predicted activities by the 3DPhypI/3-D QSAR model.