Indirubin-5-sulfonate
目录号 : GC36313
Indirubin-5-sulfonate 是周期蛋白依赖性激酶(CDK) 的抑制剂，对CDK1/cyclin B、CDK2/cyclin A、CDK2/cyclin E、CDK4/cyclin D1 和CDK5/p35 的IC50 值分别为55 nM、35 nM、150 nM、300 nM 和 65 nM。Indirubin-5-sulfonate 同样能抑制GSK-3β 的活性。
Cas No.:244021-67-8
Sample solution is provided at 25 µL, 10mM.
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Quality Control & SDS
- View current batch:
- Purity: >98.00%
- COA (Certificate Of Analysis)
- SDS (Safety Data Sheet)
- Datasheet
Indirubin-5-sulfonate is a cyclin-dependent kinase (CDK) inhibitor, with IC50 values of 55 nM, 35 nM, 150 nM, 300 nM and 65 nM for CDK1/cyclin B, CDK2/cyclin A, CDK2/cyclin E, CDK4/cyclin D1, and CDK5/p35, respectively[1]. Indirubin-5-sulfonate also shows inhibitory activity against GSK-3β[2]. Cdk1/cyclin B|55 nM (IC50)|cdk2/cyclin A|35 nM (IC50)|CDK2/cyclinE|150 nM (IC50)|Cdk4/cyclin D1|300 nM (IC50)|CDK5/p35|65 nM (IC50)|GSK-3β
[1]. Hoessel R, et al. Indirubin, the active constituent of a Chinese antileukaemia medicine, inhibits cyclin-dependent kinases. Nat Cell Biol. 1999 May;1(1):60-7. [2]. Leclerc S, et al. Indirubins inhibit glycogen synthase kinase-3 beta and CDK5/p25, two protein kinases involved in abnormal tau phosphorylation in Alzheimer's disease. A property common to most cyclin-dependent kinase inhibitors• J Biol Chem. 2001 Jan 5;276(1):251-60.
| Cas No. | 244021-67-8 | SDF | |
| Canonical SMILES | O=S(C1=CC2=C(NC(/C2=C3NC4=C(C=CC=C4)C/3=O)=O)C=C1)(O)=O | ||
| 分子式 | C16H10N2O5S | 分子量 | 342.33 |
| 溶解度 | Soluble in DMSO | 储存条件 | Store at -20°C |
| General tips | 请根据产品在不同溶剂中的溶解度选择合适的溶剂配制储备液；一旦配成溶液，请分装保存，避免反复冻融造成的产品失效。 储备液的保存方式和期限：-80°C 储存时，请在 6 个月内使用，-20°C 储存时，请在 1 个月内使用。 为了提高溶解度，请将管子加热至37℃，然后在超声波浴中震荡一段时间。 |
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| Shipping Condition | 评估样品解决方案：配备蓝冰进行发货。所有其他可用尺寸：配备RT，或根据请求配备蓝冰。 | ||
| 制备储备液 | |||
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1 mg | 5 mg | 10 mg |
| 1 mM | 2.9212 mL | 14.6058 mL | 29.2116 mL |
| 5 mM | 0.5842 mL | 2.9212 mL | 5.8423 mL |
| 10 mM | 0.2921 mL | 1.4606 mL | 2.9212 mL |
| 第一步：请输入基本实验信息（考虑到实验过程中的损耗，建议多配一只动物的药量） | ||||||||||
| 给药剂量 | mg/kg |  |
动物平均体重 | g | |
每只动物给药体积 | ul | |
动物数量 | 只 |
| 第二步：请输入动物体内配方组成（配方适用于不溶于水的药物；不同批次药物配方比例不同，请联系GLPBIO为您提供正确的澄清溶液配方） | ||||||||||
| % DMSO % % Tween 80 % saline | ||||||||||
| 计算重置 | ||||||||||
计算结果:
工作液浓度： mg/ml；
DMSO母液配制方法： mg 药物溶于 μL DMSO溶液（母液浓度 mg/mL，
体内配方配制方法：取 μL DMSO母液，加入 μL PEG300，混匀澄清后加入μL Tween 80，混匀澄清后加入 μL saline，混匀澄清。
1. 首先保证母液是澄清的；
2.
一定要按照顺序依次将溶剂加入，进行下一步操作之前必须保证上一步操作得到的是澄清的溶液，可采用涡旋、超声或水浴加热等物理方法助溶。
3. 以上所有助溶剂都可在 GlpBio 网站选购。
Application and Comprehensive Analysis of Neighbor Approximated Information Theoretic Configurational Entropy Methods to Protein-Ligand Binding Cases
J Chem Theory Comput 2020 Dec 8;16(12):7581-7600.PMID:33190491DOI:10.1021/acs.jctc.0c00764.
The binding entropy is an important thermodynamic quantity which has numerous applications in studies of the biophysical process, and configurational entropy is often one of the major contributors in it. Therefore, its accurate estimation is important, though it is challenging mostly due to sampling limitations, anharmonicity, and multimodality of atomic fluctuations. The present work reports a Neighbor Approximated Maximum Information Spanning Tree (A-MIST) method for conformational entropy and presents its performance and computational advantage over conventional Mutual Information Expansion (MIE) and Maximum Information Spanning Tree (MIST) for two protein-ligand binding cases: Indirubin-5-sulfonate to Plasmodium falciparum Protein Kinase 5 (PfPK5) and P. falciparum RON2-peptide to P. falciparum Apical Membrane Antigen 1 (PfAMA1). Important structural regions considering binding configurational entropy are identified, and physical origins for such are discussed. A thorough performance evaluation is done of a set of four entropy estimators (Maximum Likelihood (ML), Miller-Madow (MM), Chao-Shen (CS), and James and Stein shrinkage (JS)) with known varying degrees of sensitivity of the entropy estimate on the extent of sampling, each with two schemes for discretization of fluctuation data of Degrees of Freedom (DFs) to estimate Probability Density Functions (PDFs). Our comprehensive evaluation of influences of variations of parameters shows Neighbor Approximated MIE (A-MIE) outperforms MIE in terms of convergence and computational efficiency. In the case of A-MIE/MIE, results are sensitive to the choice of root atoms, graph search algorithm used for the Bond-Angle-Torsion (BAT) conversion, and entropy estimator, while A-MIST/MIST are not. A-MIST yields binding entropy within 0.5 kcal/mol of MIST with only 20-30% computation. Moreover, all these methods have been implemented in an OpenMP/MPI hybrid parallel C++11 code, and also a python package for data preprocessing and entropy contribution analysis is developed and made available. A comparative analysis of features of current implementation and existing tools is also presented.