Mean binding energies of 1,2,3-triazole linked and literature ST inhibitors. See Fig. 1 and 2 for structures.
| Compound | Binding energya (kcal mol−1) | Ref | ||||
|---|---|---|---|---|---|---|
| Phosphodiester | Nucl. | ST3Gal I | n b | ST6Gal I | n b | |
| (R)-1 | Cyt | −9.2 ± 0.3 | 3 | −9.6 ± 0.2 | 6 | 25 |
| (R)-2 | Cyt | −9.5 ± 0.3 | 3 | −9.0 ± 0.1 | 6 | 26 |
| (R)-3 | Cyt | −9.2 ± 0.2 | 3 | −9.4 ± 0.2 | 6 | 40 |
| (S)-3 | Cyt | −9.8 ± 0.3 | 3 | −9.8 ± 0.2 | 6 | 40 |
| (R)-14 | Uri | −9.8 ± 0.2 | 3 | −9.8 ± 0.2 | 6 | — |
| Triazole | ||||||
| (R)-5 | Uri | −9.9 ± 0.1 | 5 | −10.1 ± 0.1 | 6 | 32 |
| (R)-13a | Uri | −10.1 ± −0.7 | 4 | −10.0 ± 0.2 | 5 | — |
| (R)-15 | Uri | −10.1 ± 0.3 | 6 | −10.1 ± 0.2 | 6 | — |
| (R)-16 | Uri | −9.9 ± 0.3 | 5 | −10.2 ± 0.3 | 6 | — |
| (R)-17 | Uri | −9.9 ± 0.4 | 5 | −10.4 ± 0.3 | 6 | — |
a
Arithmetic mean of the binding energy ± SEM obtained from docking into six snapshots of the ST3Gal I (UNIPROT ID: Q11201) and ST6Gal I (PDB ID: 4JS2) simulations with the phosphodiester lead compound (R)-1.
b
Number of snapshots (max. possible is 6) with acceptable binding modes that were used to calculate the binding energy in the column immediately to the left.