Table 3. Selected compounds from classes A, B and C for experimental guided docking studies.

Compound #	Class scaffold	R1	R2	R3	IC50 (μM)
2	A	–CH3	–CH3	m–COOH (R)	0.049
6	A	–CH2OC6H5	–CH2OC6H5	m–COOH (R)	0.34
8	A	–CH2OC6H5	–CH2OC6H5	o–COOH(R,S)	0.65
15	A	–CH2OC6H5	–CH2OC6H5	p–COOH(R,S)	1.5
14	B	H	H	H	1.4
27	B	H	–OCH3	H	6.9
36	B	–OCH3	–OCH3	–OCH3	30
40	B	–OCH3	–OCH3	H	43
1	C	–ON=C(C6H5)2	–	–	0.040
3	C	–CH=C(C6H5)2	–	–	0.20
4	C	–OCH(C6H5–m–CF3)2	–	–	0.26
37	C				38
84	C				0.11