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. 2017 Dec 18;22(12):2254. doi: 10.3390/molecules22122254

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© 2017 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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The docked configuration of 1 to the binding site of GPR35 using PLP scoring function. (A) Hydrogen bonds (HB) are depicted as green lines between the ligand and the amino acid Tyr243 and Arg239. The π-π stacking is observed with Phe147 shown with a purple dashed line as well as lipophilic contact (LC) with Val61, Phe145, and Leu242; (B) the protein surface is rendered. The bicyclic group is inserted in a lipophilic pocket. Purple represents hydrogen bond donor regions and green depicts hydrogen bond acceptor regions.