. Author manuscript; available in PMC: 2015 Nov 29.

Published in final edited form as: J Enzyme Inhib Med Chem. 2010 Jun 28;26(1):46–55. doi: 10.3109/14756361003671078

Table 3.

ICM predicted binding sites for 15a, 16 and 17.

Compound	Pose number	ICM scores	Binding site^a
15a ^b	1	−60.84	Catalytic
	2	−57.93	Catalytic
	3	−56.9	Catalytic
16 ^c	1	−69.7	PAS
	2	−68.14	Catalytic
	3	−67.75	PAS/ Catalytic
17	1	−85.27	–
	2	−84.49	–
	3	−84.34	–

Catalytic site or PAS

Top nine binding poses were in catalytic site, tenth in PAS

Binding poses four to ten are in PAS