Table 5 Selected MEIS specific hit small molecules.

From: Development of Small Molecule MEIS Inhibitors that modulate HSC activity

Ligand IDAffinities (AutoDock Vina, kcal/mol)Glide XP
CID #ZINC IDMEIS (3K2A)PBX (1DU6)PKNOX (1 X 2N)TGIF1 (2LK2)TGIF2LX (2DMN)ΔMEIS vs other TALEShERG channel
54647090−7.6−7.5−6.8−6.7−70.8−7.7
1477763ZINC01390248−7.4−6.4−6.9−6.7−6.10.8−7.2
41065554ZINC09425201−7.3−5.6−6.2−5.2−5.21.8−7.2
49665604ZINC49406820−7.3−6.6−6.3−6.9−6.50.7−7.6
16252566ZINC16051182−7.3−6.7−6.9-7−6.50.5−6.3
1191314MEISi-1−7.2−6.2−6.4−6.2−6.30.9−7.1
56340316ZINC71853541−7.2−6.5−6.8−6.8−6.30.6−7.5
26538558ZINC15354059−7.1−5.7−6.6−6.1−5.71.1−7.5
24731800ZINC24880387−7.1−6.3−6.9−6.5−6.70.5−7.0
1088469ZINC00807131−7.1−6.5−7−6.6−60.6−7.6
8023393ZINC06647669−7.1−6.4−6.7−6.1−70.6−7.7
5717209MEISi-2−6.9−6.5−6.5−6−5.90.7−6.9
  1. Hit small molecules provided in chemical identification number (CID, PubChem), ZINC ID with affinities calculated against MEIS, PBX, PKNOX, TGIF1, and TGIF2LX with AutoDockVina. Glide XP was used to calculate affinities against hERG channel to predict any cytotoxicity. Note that hits were selected based on lower binding energy compared to other TALE family of proteins.