Table 1.

Compounds^a and their observed binding affinities.

Compound	R1	R2	R	Kiwild (nM)	Kimut (nM)
1	H	Me	H	113	456
2	H	Me	4-Cl	4.1	127
3	H	Me	4-Me	23.4	186
4	H	Me	3,4-Cl2	1.4	17.8
5	Me	nC6H13	H	1.5	180
6	Me	nC6H13	4-Cl	0.7	564
7	Me	nC6H13	4-Br	3	2186
8	Me	nC6H13	4-Et	1.1	552
9	Me	nC6H13	3,4-Cl2	1.4	107
10	H	nC6H13	4-Me	0.8	823
11	H	Ph	H	49.1	61.8
12	H	Me	4-Et	11	322
13	H	Ph	4-Br	2.9	90.3
14	H	Ph	4-Me	7.7	170
15	H	Ph	4-Et	12.1	86.6
16	H	Ph	3,4-Cl2	1.6	11
17b	Me	Me	4-Cl	1.5	1314
18b	H	H	4-Cl	24.4	646
19	H	Et	4-Cl	3.6	189
20	H	nPr	4-Cl	4.6	107
21	H	nBu	4-Cl	3.7	167
22	H	tBu	4-Cl	3838	82721
23b	Me	Me	4-Br	1.1	1947
24	H	nPr	4-Br	2.6	127
25	H	iPr	4-Br	30	1195
26	H	Et	4-Me	5.9	128
27	H	nPr	4-Me	13.7	188
28	H	iPr	4-Me	167	1460
29b	Me	Me	H	20	1375
30b	Me	Me	4-F	4.6	1633
31b	H	H	H	329	585
32b	Me	Me	3-Cl	3.7	340
33b	Me	Me	3,4-Cl2	1.1	130.7
34	H	Me	3-Cl	10.2	38.7
35	H	Me	4-Br	5.7	202
36	H	iPr	4-Cl	60.5	1538
37	H	Et	4-Br	2.7	99
38b	Me	Me	4-Me	1.8	1584
39b	H	H	4-F	270	469
40	Me	iPr	3-Cl	25.5	2177
41	H	Ph	4-Cl	4.5	49.3
42	H	Ph	3-Cl	11.7	10.5
43	Me	nPr	4-Cl	3.5	9229
44	Me	iPr	4-Cl	36.5	44791
45	Me	nPr	3-Cl	4.6	471
46	Me	nC6H13	3-Cl	2.4	101
47	H	4-C6H5OC6H4	4-Cl	0.4	3.8
48	H	4-C6H5OC6H4	3-Cl	0.7	2.7
49	H	3-C6H5OC6H4	3-Cl	1.1	2.5
50	H	3-C6H5CH2OC6H4	4-Cl	0.7	6.2
51	H	3-C6H5CH2OC6H4	3-Cl	2.3	3.2
52	H	3-(4-ClC6H4O)C6H4	3-Cl	1.3	3.5
53	H	nC7H15	3-Cl	2.7	3.8
54	H	4-PrOC6H4	3-Cl	3.3	9.3
55	H	3-[2,4,5-Cl3C6H2O(CH2)3O)C6H4	3-Cl	4.0	2.6
56	H	3-C6H5OC6H4	4-Cl	0.5	2.7
57	H	3-(4-ClC6H4O)C6H4	4-Cl	1.4	7.5
58	H	3-(3,5-Cl2C6H3O)C6H4	3-Cl	1.8	4.7

^a1–11: BMC²¹; 12–39: JMC2000²² 40–58: JMC2004²⁰;

^bCompounds used for docking