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. Author manuscript; available in PMC: 2012 Feb 28.
Published in final edited form as: J Chem Inf Model. 2011 Feb 7;51(2):420–433. doi: 10.1021/ci100375b

Table 1.

Cavity energy of several SB-206533 1 derivatives at human 5-HT2B and 2C receptors. The compound was ordered by binding energy for 5-HT2C receptors. Experimental data (Pki) were taken from reference30.

5-HT2B 5-HT2C
# R5 R6 Pki UnifiedCav Pki UnifiedCav
46 SMe CF3 7.9 −47.53 8.6 −56.91
53 OiPr CF3 8.4 −51.39 8.5 −56.59
47 SEt CF3 8.0 −50.43 8.5 −55.19
48 SnPr CF3 7.8 −46.51 8.2 −54.57
56 SMe C2F5 7.5 −48.49 8.4 −54.09
36 tBu Cl 6.8 −41.67 7.7 −43.38

pKi, 5-HT2B: Binding affinity (human cloned receptors, HEK 293 cells, [3H]-5-HT)

pKi, 5-HT2C: Binding affinity (human cloned receptors, HEK 293 cells, [3H]mesulergine)

UnifiedCav: Unified cavity E (unit: kcals/mol)