Application of Molecular Modeling to Development of New Factor Xa Inhibitors

Table 3

IDs, structures, SOL scoring function values, and results of experimental measurements of IC₅₀ values of factor Xa inhibition for various compounds.

ID	Structure	SOL score, kcal/mol	Inhibition of hydrolysis rate specific to the factor Xa substrate in the buffer system; IC50, μM
VGY-0018989		−7,46	1,8
VGY-0018863		−7,27	10
VGY-0018521		−7,04	6,3
VGY-0035262		−7,29	3,1
VGY-0160076		−7,02	Not inhibited
VGY-0038035		−7,27	Weakly inhibited
VGY-0006889		−7,09	2,3
VGY-0037972		−7,38	5
VGY-0101011		−7,12	2
VGY-0037900		−7,07	10
VGY-0041455		−7,12	40
VGY-0016013		−7,04	19
VGY-0027889		−7,03	20,6
VGY-0017263		−7,43	Not inhibited
VGY-0015091		−7,26	Not inhibited
VGY-0039772		−7,17	Not inhibited
VGY-0163641		−7,17	12
Rivaroxaban		−7,20	0,21 nM