TABLE 1

Log K_D values (affinity) of known and novel compounds detected through docking to the β₂AR structures in active and inactive conformations, as determined from ³H-CGP12177 whole-cell binding (mean S.E.M. of n separate experiments)

Compounds are in order of efficacy ratio at the β₂AR (a measure of intrinsic efficacy; see text and Table 2).

Compound	β₁AR Log	n	β₂AR Log	n
Literature known reference compounds
Cimaterol	−6.4 ± 0.1	3	−7.1 ± 0.1	3
Salbutamol	−5.0 ± 0.1	5	−6.3 ± 0.1	5
Salmeterol	−5.7 ± 0.0	7	−9.1 ± 0.0	7
Denopamine	−6.0 ± 0.1	5	−5.3 ± 0.1	5
CGP12177	−9.4 ± 0.0	3	−9.6 ± 0.1	3
CGP20712A	−8.6 ± 0.2	6	−5.8 ± 0.1	8
ICI118551	−6.8 ± 0.1	7	−9.3 ± 0.1	7
Compounds chosen from docking calculations
1	−6.3 ± 0.0	5	−6.3 ± 0.1	5
2	−6.0 ± 0.0	5	−5.9 ± 0.1	5
3	−5.0 ± 0.1	5	−5.6 ± 0.0	5
4	−5.5 ± 0.1	5	−5.9 ± 0.1	5
5	−5.6 ± 0.0	5	−5.4 ± 0.1	5
6	−5.8 ± 0.0	6	−5.7 ± 0.0	5
7	−5.8 ± 0.0	5	−5.9 ± 0.0	5
8	−5.0 ± 0.0	6	−6.1 ± 0.1	6
9	−5.0 ± 0.1	5		5
10	No binding	5		5
11^a	−5.3 ± 0.0	5	−5.3 ± 0.0	5
12^a	−6.2 ± 0.0	6	−6.1 ± 0.1	6
14^a		6		6
22		5		6
25	No binding	5		5
26	No binding	5		5

↵^a Molecules selected from secondary screen.