Drug Design Data Resource Grand Challenge 2015 Dataset: MAP4K4 - Mitogen-activated protein kinase kinase kinase kinase 4

As detailed elsewhere [Symon Gathiaka, Shuai Liu, Michael Chiu, Jeanne A Stuckey, You Na Kang, Huanwang Yang, Stephen K. Burley, W. Patrick Walters, Jim Delproposto, Ginger Kubish, James B. Dunbar, Jr., Heather A. Carlson, Rommie E. Amaro, Victoria A. Feher and Michael K. Gilson. D3R Grand Challenge 2015: Evaluation of Protein-Ligand Pose and Affinity Predictions. JCAMD, 2016, (in press)], the MAP4K4 dataset was contributed by Genentech, Inc., and comprises 30 crystal structures of the enzyme’s catalytic domain bound to 30 chemically varied ligands. IC50 values were measured by an ATP consumption assay, for 18 of the 30 compounds, and Ki values for 15 of the compounds determined by a Surface Plasmon Resonance (SPR)-based fragment screen. The IC50 values ranged from 0.0031 to 10 μM while the resolution of the co-crystal structures is < 2.5Å. In general, these compounds are diverse, ranging in size from that of fragments with high ligand efficiency to drug-like, with 65% of the dataset having double digit nM inhibition.