Figure 8
From: Positioning of an unprecedented spiro[5.5]undeca ring system into kinase inhibitor space
Molecular shape of 1,5-oxaza spiroquinone (A) 2D-aligned comparison of compound 1a with the most similar kinase inhibitor, (B) docking-based superimposition of compound 1a (green) with p38α type I inhibitor (PDB: 4EWQ), (C) 3D-shape based superimposition of compound 1a (dark green) with the most similar kinase inhibitors (cyan: X-ray ligand of p38α (PDB: 3HVC), white: GW434756X), and (D) docking-based superimposition of compound 1a without N-phenyl/α-benzyl substituents (dark green) with p38α type IV inhibitor (PDB: 3HVC). H-bond : dashed yellow, pi-pi stacking: dashed cyan, sterically poor: dashed orange, sterically forbidden: dashed red.
