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. 2022 Mar 29;12(16):9793–9814. doi: 10.1039/d1ra09466a

Binding energies of synthesized compounds against FK506-binding protein (FKBP) of Aedes aegypti (PDB ID 3UQI).

Ligand Binding energy (kcal mol−1) 2D interactions
CA 2 −7.8 graphic file with name d1ra09466a-u5.jpg
CATD 4 −7.3 graphic file with name d1ra09466a-u6.jpg
CATD 3 −7 graphic file with name d1ra09466a-u7.jpg
ACA 1 −6.9 graphic file with name d1ra09466a-u8.jpg
CA 4 −6.8 graphic file with name d1ra09466a-u9.jpg
CA 14 −6.7 graphic file with name d1ra09466a-u10.jpg
CA 6 −6.5 graphic file with name d1ra09466a-u11.jpg
ACA 3 −6.5 graphic file with name d1ra09466a-u12.jpg
CA 14 −6.4 graphic file with name d1ra09466a-u13.jpg
Co-crystal −4.7 graphic file with name d1ra09466a-u14.jpg