Table 1.

Structures and affinities of agonists of the A_2AAR used in docking to the crystallographic structure of the agonist-bound receptor. Unless noted, X = O; Y = N; R', R" = H.

Compound	R	R’	R’’	Ki or IC50, nMa (A2A)
1	CONHC2H5			4
3 (X = S)	H		H	7.19
4	CH2OH	H	H	~20
5	CH2OH		H	5.7
6	CH2OH		H	58.5
7	CH2OH		H	3.8
8	CH2OH		H	372
9	CH2OH		H	270
10	CH2OH		H	290
11	CH2OH	H		49.9
12	CH2OH	H		168
13	CH2OH			20.1
14	CONHC2H5	H	H	2.2
15	CONHC2H5		H	6.4
16	CONHC2H5		H	27
17	CONHC2H5		H	5.73
18	CONHC2H5		H	7.1
19	CONHC2H5		H	0.5
20 (X = CH2, Y = CH)	CONHC2H5	H		56
21			H	n.d.
22			H	2.3

^aK_i or IC₅₀ values are from references 22, 29, 35 – 45, 50.