Table 1.
| Compound | Kda (μM) | Emodelb (kcal/mol) |
|---|---|---|
| rac-1 | 13 ± 411 | -- |
| rac-2 | 0.9 ± 0.411 | -- |
| (4R,5S)-1 | 12 ± 5 | -101.0 |
| (4S,5R)-1 | 16 ± 5 | -98.9 |
| (4R,5S)-2 | 3 ±1 | -117.4 |
| (4S,5R)-2 | 1.6 ± 0.5 | -117.4 |
| cis-1 | NBc | -- |
| cis-2 | 1.8 ± 0.7 | -- |
a
Kd values determined using FRET-derived binding assay with 100 nM labeled AM1A RNA, see experimental section for details and supplementary material for the binding isotherms. All R2 values ≥ 0.8.
b
Glide calculated Emodel of most energetically favorable docked protonated ligand.
c
NB: No apparent binding was observed at 130 min (the standard incubation time for all other compounds), Kd > 100 μM. At 70 min incubation time, however, a binding isotherm was observed (Kd = 5.1 ± 2.2, R2 = 0.78). This apparent time-dependence will be investigated in future work.