Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing 100050, China.
Bioorg Med Chem. 2011 May 1;19(9):2797-807. doi: 10.1016/j.bmc.2011.03.058. Epub 2011 Mar 29.
A series of novel 2,4-disubstituted quinazoline derivatives were prepared and their inhibitory activities on hPin1 were evaluated. Of all the synthesized compounds, eight compounds displayed inhibitory activities with IC(50) value at the level of 10(-6)mol/L. Preliminary structure-activity relationships were analyzed in details and the binding mode of the titled compounds was predicted using FlexX algorithm. The design and optimization of novel small molecule Pin1 inhibitors will be guided by the results of this report.
一系列新型 2,4-二取代喹唑啉衍生物被制备出来，并评估了它们对 hPin1 的抑制活性。在所合成的化合物中，有 8 种化合物表现出抑制活性，IC50 值达到 10-6mol/L 水平。详细分析了初步的构效关系，并使用 FlexX 算法预测了标题化合物的结合模式。本报告的结果将指导新型小分子 Pin1 抑制剂的设计和优化。
