Table 2.

Experimental and calculated log(K_i^app) values.^a

Entry	Kiapp (nM)	log(Kiapp)	Calculated log(Kiapp)	Entry	Kiapp (nM)	log(Kiapp)	Calculated log(Kiapp)
	5.1b	−8.3	−8.5		5.1b	−8.3	−8.5
	3.8b	−8.4	−8.4		2.3b	−8.6	−8.3
	410c	−6.4	−4.9		3.5b	−8.5	−8.3
	3,300d	−5.5	−5.0		3.2b	−8.5	−8.3
	1,250e	−5.9	−6.5		830b	−6.1	−7.6
	143,000c	−3.8	−5.1		61b	−7.2	−7.3
Entry	Kiapp (nM)	log(Kiapp)	Calculated log(Kiapp)	Entry	Kiapp (nM)	log(Kiapp)	Calculated log(Kiapp)
	5.1b	−8.3	−8.5		1.85f	−8.7	−7.8
	24.3f	−7.6	−8.3		124f	−6.9	−7.0
	20.1f	−7.7	−8.1		9,410f	−5.0	−4.9
	802f	−6.1	−8.0		8,260f	−5.1	−6.0
	380f	−6.4	−7.9		3.03f	−8.5	−8.3
	1.6f	−8.8	−8.6		0.94f	−9.0	−8.7
	4.4f	−8.4	−8.0		0.40f	−9.4	−8.4
	3.5f	−8.5	−7.8		0.27f	−9.6	−9.1
	7.0f	−8.2	−7.9		47f	−7.3	−6.9
	1140f	−5.9	−6.2		1.4f	−8.9	−8.7
					0.99f	−9.0	−8.2

^aCalculated using interaction energies from 150 ps MD simulations and truncation procedure II (α = 1.37e-2, β = 7.48e-3, γ = −8.48) described in text.

^bRef. ⁹.

^cRef. ¹².

^dRef. ¹⁵.

^eRef. ¹¹.

^fRef. ¹⁰.