Drug Design Data Resource Grand Challenge 3 Dataset: TIE2

Drug Design Data Resource Grand Challenge 3 Dataset: TIE2

Angiopoietin-1 receptor (TIE2) is composed of an extracellular domain for ligand binding, a transmembrane domain, and a cytoplasmic tyrosine kinase domain. For this challenge, we focus on the cytoplasmic kinase domain which is a tyrosine kinase involved in tumor-induced angiogenesis. This is an affinity ranking/scoring, and free energy challenge, designed to test the ability of current methods to detect large changes in affinity due to small changes in chemical structure. The dataset comprises 18 congeneric ligands with Kd values for the kinase TIE2. From this full set of 18, two free energy subsets of 4 and 6 compounds were selected as amenable to alchemical relative binding free energy calculations.