Table 4.

Comparison of best Glide scores and best Glide energies with experimental inhibitory activities [9] (*NA: experimental data not available)

Compound	Glide score		Glide energy		IC50 value*
	1TUB	1JFF	1TUB	1JFF	HepG2	A498	NCl-H226	MDR2780AD
I	−11.457	−13.213	−76.004	−79.718	NA	NA	NA	NA
II	−8.633	−7.800	−56.152	−47.111	NA	NA	NA	NA
III	−8.980	−8.158	−58.302	−48.614	124.0	112.0	132.0	156.0
IV	−8.402	−8.046	−55.411	−49.800	68.0	157.0	94.0	182.0
TXL	−8.986	−8.500	−55.251	−40.916	7.4	96.3	61.2	0.19