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Bioorg Med Chem Lett. 2012 Jun 1;22(11):3795-9. doi: 10.1016/j.bmcl.2012.04.004. Epub 2012 Apr 13.

Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.

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Departments of Medicinal Chemistry, Pfizer Global Research and Development, Chesterfield, MO 63017, United States.


The inhibition of hH-PGDS has been proposed as a potential target for the development of anti-allergic and anti-inflammatory drugs. Herein we describe our investigation of the binding pocket of this important enzyme and our observation that two water molecules bind to our inhibitors and the enzyme. A series of compounds were prepared to the probe the importance of the water molecules in determining the binding affinity of the inhibitors to the enzyme. The study provides insight into the binding requirements for the design of potent hH-PGDS inhibitors.

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