Table 4.
Glide GScore docking scores and experimental Ki values.
| Ligand | Glide GScore | Kia |
|---|---|---|
| N-alkyl isatin benzohydrazide | −8.18 | b |
| 3-glucuronide-trans-arachidin-3c | −7.51 | — |
| trans-arachidin-2 (tA2)c | −7.48 | — |
| trans-arachidin-3 (tA3)c | −7.11 | 11.3 ± 0.6 |
| 3-glucuronide-trans-arachidin-2c | −7.00 | — |
| trans-arachidin-1 (tA1)c | −6.95 | 12.6 ± 1.7 |
| 3-glucuronide-trans-arachidin-1c | −6.88 | — |
| trans-resveratrol (tRes)c | −6.66 | 65.5 ± 12.4 |
| 4′-glucuronide-trans-arachidin-3 | −6.54 | — |
| trans-piceatannol (tPice)c | −6.27 | 114 ± 7.8 |
| 4′-glucuronide-trans-piceatannolc | −6.03 | — |
| 3-glucuronide-trans-resveratrolc | −5.95 | — |
| 3-glucuronide-trans-piceatannolc | −5.86 | >100 |
| 4′-glucuronide-trans-arachidin-2 | −5.80 | — |
| 4′-glucuronide-trans-resveratrolc | −5.71 | >100 |
| 4′-glucuronide-trans-arachidin-1 | −5.06 | — |
— No data.
a
In µM.
b
IC50 = 131.1 (±1.7) nM for N′-[(3Z)-1-(4-chlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene] benzohydrazide (54 in Ref. [Diaz et al. 2008]).
c
Compounds docked for the selection of the protein model.