Crystal Structure of human FABP4 in complex with 7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid, i.e. SMILES c12c(ccc(c2)c2ccc(cc2)Cl)CCC[C@H]1C(=O)O with IC50=3.3 microM

Crystal Structure of human FABP4 in complex with 7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid, i.e. SMILES c12c(ccc(c2)c2ccc(cc2)Cl)CCC[C@H]1C(=O)O with IC50=3.3 microM Descriptor: (1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ... Authors: Ehler, A, Benz, J, Obst, U, Canesso, R, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.08 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

本数据集为人类脂肪酸结合蛋白4（human FABP4）与7-(4-氯苯基)-1,2,3,4-四氢萘-1-羧酸（其SMILES表达式为c12c(ccc(c2)c2ccc(cc2)Cl)CCC[C@H]1C(=O)O，半数抑制浓度IC50=3.3 μM）的共晶结构。相关描述项包括：(1R)-7-(4-氯苯基)-1,2,3,4-四氢萘-1-羧酸、脂肪细胞型脂肪酸结合蛋白（Fatty acid-binding protein, adipocyte）等。作者：Ehler, A、Benz, J、Obst, U、Canesso, R、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（分辨率1.08 Å）。引用文献：《脂肪酸结合蛋白结构的高分辨率数据集 Ⅲ. 错误配体的意外高发生率》，发表于《Acta Crystallogr D Struct Biol》2025年第81卷。