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. 2022 Nov 8;78(Pt 12):730–742. doi: 10.1107/S2053229622010130

Table 6. Energies of o-nitro­sul­fonamides 13 and N-cyclo­amino-o-sul­fan­il­amides 46 with the hCA II (PDB entry 4iwz) and hCA IX (5fl4) isoenzymes.

Entry Docking score E-model Ligand efficiency
  4iwz 5fl4 4iwz 5fl4 4iwz 5fl4
1 −1.351 −0.807 −38.102 −40.980 −0.079 −0.047
2 −2.223 −1.977 −41.329 −42.073 −0.124 −0.110
3 −1.288 −1.538 −40.486 −38.954 −0.061 −0.073
4 −1.645 −1.451 −37.113 −35.898 −0.110 −0.097
5 −1.636 −1.605 −41.034 −34.609 −0.102 −0.100
6 −0.784 −1.368 −47.945 −42.454 −0.041 0.072
A −2.252 −55.202 −0.125
B −1.969 −41.029 −0.082

Note: A is N-(5-sulfamoyl-1,3,4-thia­di­azol-2-yl)-2-(thio­phen-2-yl)acetamide and B is 5-[1-(naph­tha­len-1-yl)-1,2,3-tri­azol-4-yl]thio­phene-2-sul­fonamide.