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Table 1 Structural similarity of commercial DPP-4 inhibitors (Tanimoto coefficienta)

From: Comprehensive analysis of the Co-structures of dipeptidyl peptidase IV and its inhibitor

  Sitagliptin Vildagliptin Alogliptin Linagliptin Teneligliptin Anagliptin Saxagliptin Trelagliptin Omarigliptin
Sitagliptin  (IC50 b: 18 nM) -         
Vildagliptin  (IC50: 3.5 nM) 0.351 -        
Alogliptin  (IC50: 7 nM) 0.325 0.424 -       
Linagliptin  (IC50: 1 nM) 0.286 0.239 0.364 -      
Teneligliptin (IC50: 0.37 nM) 0.261 0.300 0.341 0.413 -     
Anagliptin  (IC50: 3.8 nM) 0.244 0.429 0.233 0.286 0.349 -    
Saxagliptin  (Ki: 0.6 nM) 0.378 0.800 0.371 0.289 0.233 0.308 -   
Trelagliptin  (IC50: 4 nM) 0.350 0.412 0.962 0.356 0.366 0.227 0.361 -  
Omarigliptin (IC50: 1.6 nM, Ki: 0.8 nM) 0.410 0.324 0.368 0.292 0.326 0.146 0.250 0.395 -
  1. a Tanimoto coefficients were calculated by chemical structure comparison using the build-up algorithm [23]. They range from 0 to 1. When 0.8 or higher, two structures are evaluated as similar (bold)
  2. b IC50 and Ki were quoted from the Web Server “The Binding Database”, http://www.bindingdb.org/bind/ [24] or the Web Server “PDB bind”, http://www.pdbbind.org.cn/ [25]