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. 2021 May 7;26(9):2742. doi: 10.3390/molecules26092742

Table 2.

The docking score and binding energies of the top five compounds docked to the PfDegP catalytic pocket (S1).

Structure 2D Structure Title LF Rank Score LF dG LF vs. Score MW Atoms SlogP TPSA RB Rof5
O[C@H]1[C@H]2C=CC=C[C@H]2[S@]3(N1C)[C@H]4CCC[C@H]5CCC[C@@H]([C@H]54)[C@@H](O3)O graphic file with name molecules-26-02742-i007.jpg BTB11534 −21.512 −9.444 −10.711 351.5 24 3.4 52.9 2 0
Clc1ccc(O)c([C@H]2C[C@H](NN2)[C@@H](O)Nc3ccc(NC(=O)C)cc3)c1 graphic file with name molecules-26-02742-i008.jpg MB_552691 −19.348 −12.373 −13.444 376.8 26 2.7 105.6 7 1
Clc1cc(Nc2c3c(ncn2)ccc(c4ccc(o4)C[NH2+]CCS(=O)(=O)C)c3)ccc1OCc5cc(F)ccc5 graphic file with name molecules-26-02742-i009.jpg T0078L −18.51 −11.313 −14.248 582.1 40 5.9 110.9 8 1
FC(F)(F)c1cc(NC(=O)c2ccc(c(Nc3nccc(n3)-c4cnccc4)c2)C)cc(-n5cnc(c5)C)c1 graphic file with name molecules-26-02742-i010.jpg T1524 −17.871 −10984 −12.821 529.5 39 6.4 97.6 7 2
FC(F)(F)c1cc(NC(=O)c2ccc(c(Nc3nccc(n3)-c4cnccn4)c2)C)cc(-n5cnc(c5)C)c1 graphic file with name molecules-26-02742-i011.jpg T2328 −17.553 −10.541 −12.76 530.5 39 5.8 110.5 7 2