Table 6. Energies of o-nitrosulfonamides 1–3 and N-cycloamino-o-sulfanilamides 4–6 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.