TABLE 2.

Molecular structures of selected fragments and analogs. Molecules 22 and 23 are analogs of parent fragment 2 that bind in both site 1 and site 2. Molecules 24–27 are analogs of fragment 1 that have larger CSPs than the parent. Fragments 28 and 29 are analogs of parent fragment 17 that bind in site 2 and have larger CSPs than the parent

Molecule #	Structure	Chemical class	Chemical shift magnitude	AlogPa
22		Indole acid	Weak	3.74
23		Indole acid	Weak	3.69
24		Indole acid	Very strong	2.49
25		Indole acid	Strong	2.48
26		Indole acid	Strong	3.75
27		Indole acid	Very strong	4.26
28		Other	Weak	3.02
29		Other	Strong	2.77

^aAlogP calculated using the Adriana code from Molecular Networks.