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BRD4-D1 compound 27 cocrystal structure and comparative analysis to dual p38α-BRD4 inhibitor 3. (A) Cocrystal structure of 27 with BRD4-D1. Key interactions include a hydrogen bond of N2 of 27 to the amine of N140 (3.1 Å) and a water-mediated hydrogen bond of N3 of 27 to the hydroxyl of Y97 (2.9 Å, 2.6 Å). (B) Overlay of 27 (green) with 3 (gray). (C) Structure of 27. (D) Structure of 3.
