TABLE 1 

Calculated binding free energies of potential RIPK2 inhibitors

ZINC, MolPort, and PubChem (PC) molecule identification numbers are shown. MolPort-016-359-762 is RIPK2 inhibitor 1 and PC_44716361 (MolPort-001-746-327) is RIPK2 inhibitor 2.

CompoundΔGbindCompoundΔGbind
kcal/molkcal/mol
Pharmacophore
 Ponatinib−11.9MolPort-015-604-588−10.6
 MolPort-016-359-762−11.5MolPort-016-412-727−10.6
 MolPort-015-752-252−10.8ZINC02739307−10.1
Structure similarity
 PC_57410628−12.0PC_58945682−11.5
 PC_44716361−11 8PC_58945685−11.5
 PC_24826801−11 8PC_68349611−11.5
 PC_57405602−11.6PC_58945669−11.3
 PC_58945635−11.6PC_40780119−11.1