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. 2014 May 28;19(6):7008–7039. doi: 10.3390/molecules19067008

Table 7.

ΔGbind values obtained from MM-GBSA calculation and experimental IC50/pIC50 values for ligands with the same scaffold.

ID Structure PDE4B PDE4B pIC50 ΔGbind (kcal/mol)
inh.% (10 µM) IC50 (µM)
3 graphic file with name molecules-19-07008-i032.jpg 83 0.053 7.2757 −113.367
5 graphic file with name molecules-19-07008-i033.jpg 94 0.105 6.9788 −100.861
4 graphic file with name molecules-19-07008-i034.jpg 90 0.779 6.1085 −111.562
6 graphic file with name molecules-19-07008-i035.jpg 88 1.1 5.9586 −84.814
8 graphic file with name molecules-19-07008-i036.jpg 86 1.4 5.8539 −80.407
7 graphic file with name molecules-19-07008-i043.jpg 89 3 5.5229 −89.880