Table 7. Examples of Known CB1 Ligands or Cannabinoids Identified during the Second Iteration of Virtual Screeninga.
| 5XR8 | 5TGZ | ||||||||||
| ZINC ID | name | pKi | pred. pKi | SP DS | XP DS | SP-constraints DS | XP-constraints DS | SP DS | MM-GBSA ΔGbind (kcal/mol) | SP-constraints DS | MM-GBSA-constraints ΔGbind (kcal/mol) |
| ZINC000001540228 | rimonabant | 8.255 | 7.7 | –8.2 | –11.4 | –94.5 | –11.2 | –94.6 | |||
| ZINC000001542930 | nabilone | 8.756 | 8.1 | –11.2 | –12.3 | –11.1 | –12.3 | –7.4 | –7.8 | ||
| ZINC000001895505 | bazedoxifene | 6.117 | 6.5 | –11.6 | –7.8 | –6.0 | |||||
| ZINC000002008394 | 11-hydroxy-Δ9-THC | 7.1 | –11.0 | –12.1 | –10.9 | –12.0 | –8.2 | –8.4 | |||
| ZINC000005821102 | 9-α,10-α-epoxyhexahydrocannabinol | 6.7 | –10.2 | –11.2 | –10.2 | –11.2 | –6.9 | –8.4 | |||
a
DS, docking score.