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. Author manuscript; available in PMC: 2012 Jan 1.
Published in final edited form as: Bioorg Med Chem. 2010 Nov 26;19(1):91–101. doi: 10.1016/j.bmc.2010.11.049

Table 6.

Compounds identified using ROCS shape-based virtual screening

Compd R1 R2 Ring n IC50 (μM) Kd (μM) Activation of Viral Infectivity
41 Cl H graphic file with name nihms256901t41.jpg 67 73.7 3.7 (5) 1.0
42 Cl H graphic file with name nihms256901t42.jpg 1 58.6 N.D. 0.0
43 Cl F graphic file with name nihms256901t42.jpg 3 85.2 ± 14.8 2.1 0.0
44 Cl F graphic file with name nihms256901t43.jpg 1 > 100 N.D. 0.0
45 Cl F graphic file with name nihms256901t44.jpg 2 58.5 ± 35.8 N.B. 0.0
46 Cl F graphic file with name nihms256901t45.jpg 3 33.5 ± 9.1 1.7 0.3
47 Cl F graphic file with name nihms256901t46.jpg 9 57.1 ± 14.2 2.4 0.48 ± 0.18
48 Cl F graphic file with name nihms256901t47.jpg 1 > 100 N.D. 0.1