Table 1. Binding Free Energies ΔGbind (kcal/mol) for a Set of 12 Bioactive Ligands and the σ1 Receptor Homology Modela.
| compd | 1c | 1a | 1j | 2a |
|---|---|---|---|---|
| ΔGbind | –12.05 (0.37) | –10.93 (0.44) | –8.38 (0.46) | –8.87 (0.48) |
| Ki (calcd) | 1.48 | 9.80 | 730 | 315 |
| Ki (exp) | 0.098 (0.03) | 3.58 (0.30) | 1017 (117) | 223 (47) |
| compd | 2d | 3a | 3d | 7a |
|---|---|---|---|---|
| ΔGbind | –8.22 (0.42) | –10.53 (0.39) | –10.67 (0.45) | –10.24 (0.39) |
| Ki (calcd) | 945 | 19.1 | 15.3 | 31.4 |
| Ki (exp) | 1147 (206) | 2.60 (1.50) | 7.10 (1.50) | 22.5 (2.45) |
| compd | 7b | FEN | PTZ | HALO |
|---|---|---|---|---|
| ΔGbind | –10.99 (0.43) | –12.44 (0.43) | –10.02 (0.45) | –10.61 (0.42) |
| Ki (calcd) | 8.70 | 0.77 | 45.5 | 16.8 |
| Ki (exp) | 12.9 (1.92) | 0.011 (0.006) | 15.0 (3.0) | 5.70 (1.00) |
a
Errors are given in parentheses as standard errors of the mean. The experimental and calculated Ki (nM), as estimated from the corresponding ΔGbind values, are also reported for comparison.