Crystal Structure of human FABP4 in complex with 6-[(3-methoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid, i.e. SMILES C1(=C(NC(=O)[C@H]2[C@@H](C(=O)O)CC=CC2)SC=C1C1=CC=CS1)C(=O)OC with IC50=1.1 microM

Crystal Structure of human FABP4 in complex with 6-[(3-methoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid, i.e. SMILES C1(=C(NC(=O)[C@H]2[C@@H](C(=O)O)CC=CC2)SC=C1C1=CC=CS1)C(=O)OC with IC50=1.1 microM Descriptor: (1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ... 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

人类脂肪酸结合蛋白4（FABP4）与6-[(3-甲氧羰基-4-噻吩-2-基噻吩-2-基)氨基甲酰基]环己-3-烯-1-羧酸（即SMILES表达式为C1(=C(NC(=O)[C@H]2[C@@H](C(=O)O)CC=CC2)SC=C1C1=CC=CS1)C(=O)OC，半数抑制浓度（IC50）=1.1 μM）的晶体结构。结构描述符：(1R,2S)-2-{[(2M)-4'-(甲氧羰基)-4,5-二氢-2'H,3H-[2,3'-联-1λ⁴-噻吩]-5'-基]氨基甲酰基}环己烷-1-羧酸，脂肪细胞型脂肪酸结合蛋白，…… 作者：Ehler, A、Benz, J、Obst, U、Brunner, M、Rudolph, M.G. 沉积日期：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1.12 Å） 引用：《脂肪酸结合蛋白结构的高分辨率数据集 Ⅲ. 错误配体的意外高发生率》，发表于《Acta Crystallogr D Struct Biol》，第81卷，2025年。