Table 2. Predicted binding energy (Autodock 4.2) of D3 agonists towards hD3 and hD2 receptors. Experimental Ki (exp. Ki) with respective references are also shown.
| D3 agonist [reference] | hD3 Ebinding (kcal/mol) | hD2 Ebinding (kcal/mol) | hD3 exp. Ki (nM) | hD2 exp. Ki (nM) |
| Dopamine | −6.5 | −6.0 | 32.5(1) | 598(1) |
| r-7-OH-DPAT [61] | −7.7 | −6.4 | 1.58 | 158 |
| r-7-OH-PIPAT [19] | −8.4 | −7.3 | 2.9(2) | 142(2) |
| Pramipexole [62] | −7.1 | −6.6 | 10.5 | 790 |
| Pramipexole(3) | (−7.1) | (−6.4) | ||
| Ropinirole [62] | −7.0 | −6.4 | 37.2 | 933 |
| Rotigotine [63] | −8.4 | −7.4 | 0.71 | 13.5 |
| Quinpirole [64] | −7.6 | −6.6 | 39 | 1402 |
| PD 128907 [65] | −7.7 | −6.0 | 3.1 | 1573 |
| cis-8-OH-PBZI [66] | −7.1 | ND | 27.4 | ND |
(1)
Average value from PDSP database: http://pdsp.med.unc.edu/indexR.html.
(2)
The Ki is reported for the racemic 7-OH-PIPAT.
(3)
Pramipexole re-docked in two other frames of hD3 and hD2L receptor; see also text.