Crystal Structure of human FABP4 in complex with 5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES c1(cccc(c1C)Cl)OCC1=CC(=O)N2N=C(c3ccccc3)N=C2N1 with IC50=0.061 microM

Crystal Structure of human FABP4 in complex with 5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES c1(cccc(c1C)Cl)OCC1=CC(=O)N2N=C(c3ccccc3)N=C2N1 with IC50=0.061 microM Descriptor: (8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Fatty acid-binding protein, adipocyte, ... Authors: Ehler, A, Benz, J, Obst, U, Ceccarelli-Simona, M, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (2.6 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5-[(3-氯-2-甲基苯氧基)甲基]-2-苯基-4H-[1,2,4]三唑并[1,5-a]嘧啶-7-酮结合的晶体结构，该配体即简化分子线性输入规范（SMILES）表达式为c1(cccc(c1C)Cl)OCC1=CC(=O)N2N=C(c3ccccc3)N=C2N1的化合物，其半最大效应浓度（IC50）为0.061 μM；描述符：(8S)-5-[(3-氯-2-甲基苯氧基)甲基]-2-苯基[1,2,4]三唑并[1,5-a]嘧啶-7(4H)-酮、脂肪细胞型脂肪酸结合蛋白……；作者：Ehler, A、Benz, J、Obst, U、Ceccarelli-Simona, 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（分辨率2.6 Å）；引用文献：《脂肪酸结合蛋白结构高分辨率数据集 Ⅲ. 错误配体的意外高出现率》，发表于Acta Crystallogr D Struct Biol，2025年，第81卷。