Table 1 Chemical characteristics of select compounds screened via ELIXIR-A
Ligand | Affinity (kcal/mol) on homology model | Affinity (kcal/mol) on 5IRE | Mass | logP |
|---|---|---|---|---|
NAG (substrate) | −5.0 | −4.4 | 221 | – |
ZINC65541163 | −6.1 | −6.1 | 297 | 2.61 |
ZINC33683341 | −7.3 | −6.3/−5.9 | 456 | 7.7 |
ZINC40621658 | −7.4 | −7.8 | 438 | 4.35 |
ZINC49605556 | −8.2 | −7.5 | 732 | 5.75 |