Crystal Structure of human FABP4 in complex with 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione, i.e. SMILES N1(C(=NNC1=S)c1cc(Cl)ccc1)CC=C with IC50=1.4 microM

Crystal Structure of human FABP4 in complex with 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione, i.e. SMILES N1(C(=NNC1=S)c1cc(Cl)ccc1)CC=C with IC50=1.4 microM Descriptor: (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, FORMIC ACID, Fatty acid-binding protein, ... Authors: Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.12 Å) Cite: A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands. Acta Crystallogr D Struct Biol, 81, 2025

人源脂肪酸结合蛋白4（FABP4）与3-(3-氯苯基)-4-丙-2-烯基-1H-1,2,4-三唑-5-硫酮形成复合物的晶体结构，即其SMILES表达式为N1(C(=NNC1=S)c1cc(Cl)ccc1)CC=C，半最大效应浓度（IC50）为1.4 μM。描述符：(5P)-5-(3-氯苯基)-4-(丙-2-烯-1-基)-2,4-二氢-3H-1,2,4-三唑-3-硫酮、甲酸（FORMIC ACID）、脂肪酸结合蛋白（Fatty acid-binding protein）……作者：Ehler, A、Benz, J、Obst, U、Brunner, M、Rudolph, M.G.。存档日期：2023-04-27；发布日期：2023-06-14；末次修改日期：2025-08-13。实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率为1.12 Å。引用：《脂肪酸结合蛋白结构的高分辨率数据集 Ⅲ. 错误配体的意外高占比》，发表于《Acta Crystallogr D Struct Biol》，2025年，第81卷。