Crystal Structure of human FABP4 in complex with 5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazole-3-thiol, i.e. SMILES N1(C(=NN=C1CNc1c(Cl)cccc1)S)CC with IC50=0.705 microM

Crystal Structure of human FABP4 in complex with 5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazole-3-thiol, i.e. SMILES N1(C(=NN=C1CNc1c(Cl)cccc1)S)CC with IC50=0.705 microM Descriptor: 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol, 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 (1.03 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（human FABP4）与5-[(2-氯苯胺基)甲基]-4-乙基-1,2,4-三唑-3-硫醇（即SMILES表达式为N1(C(=NN=C1CNc1c(Cl)cccc1)S)CC）形成复合物的晶体结构，该配体的半抑制浓度IC50=0.705 μM。描述项：5-[(2-氯苯胺基)甲基]-4-乙基-4H-1,2,4-三唑-3-硫醇、甲酸（FORMIC ACID）、脂肪酸结合蛋白（Fatty acid-binding protein）等。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；最后修改日期：2025-08-13。实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率1.03 Å。引用文献：《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。