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. Author manuscript; available in PMC: 2022 Nov 23.
Published in final edited form as: J Med Chem. 2022 Jan 10;65(3):2342–2360. doi: 10.1021/acs.jmedchem.1c01779

Figure 3.

Figure 3.

(A) Cocrystal structure of 20 with BRD4 D1 (PDB 7RXS). The ethylamino group forms a hydrogen bond with Asn140 and Asp144 via a structured water (red sphere). (B) Cocrystal structure of 22 with BRD4 D1 (PDB 7RXT). The ethylamino group forms a direct hydrogen bond with Asn140 and Asp144. Halogen bonds with Met105 are shown in both cases. The two conserved structured waters in the binding pocket are shown as red spheres. Hydrogen bonds are shown in yellow dash lines. Halogen bonds are shown in yellow solid lines.