KmPred Dataset

Figshare2025-09-20 更新2026-04-28 收录

药物靶点相互作用

酶动力学参数计算

数据链接：

https://figshare.com/articles/dataset/KmPred_Dataset/30171538 数据链接链接失效反馈

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资源简介：

KmPred is a machine learning framework for predicting the Michaelis–Menten constant (Km) of drug–target interactions.This Figshare contains all the data needed to obtain the expected results by KmPred.

创建时间：

2025-09-20

A1AR-ADN-Gi-MIPS521

分子动力学模拟

药物靶点相互作用

* Simulations described in the following paper: Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia, CJ Draper-Joyce, R Bhola, J Wang, A Bhattarai et. al. Nature, 2021, doi: 10.

Figshare2021-09-21 更新50

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib

激酶结构生物学

药物靶点相互作用

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib Descriptor: 1,2-ETHANEDIOL, Activin receptor type I, Momelotinib, ... Authors: Williams, E, Chen, Z, Burgess-Brown

Protein Data Bank Japan2024-01-31 更新30

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1017

蛋白质结构解析

药物靶点相互作用

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1017 Descriptor: 14-3-3 protein sigma, 2-chloranyl-4-(2-phenylimidazol-1-yl)benzaldehyde, MAGNESIUM ION, ... Authors: Wolter, M, Dijck,

Protein Data Bank Japan2024-10-16 更新20

E coli hypoxanthine guanine phosphoribosyltransferase in complexed with 9-[(N-Phosphonoethyl-N-phosphonobutyl)-2-aminoethyl]-hypoxanthine

抑制剂结构

药物靶点相互作用

E coli hypoxanthine guanine phosphoribosyltransferase in complexed with 9-[(N-Phosphonoethyl-N-phosphonobutyl)-2-aminoethyl]-hypoxanthine Descriptor: 2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-ph

Protein Data Bank Japan2023-09-27 更新40

BindingDB Entry 50018716: β-Carboline alkaloid monomers and dimers: Occurrence, structural diversity, and biological activities.

药物靶点相互作用

天然药物筛选

Small molecule binding data for protein Platelet-derived growth factor receptor alpha/beta, Uniprot P05622 and P26618

DataCite Commons2024-04-26 更新30