10 1021 acs jmedchem 8b01394 – Journal of Medicinal Chemistry

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The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.8b01394. Coordinates information for structure representation . Detailed experimental procedures for the synthesis of analogues 2f, 2g,

Author: Xiufang Zheng, Chungen Liang, Lisha Wang, Baoxia Wang, Yongfu Liu, Song Feng, Jim Zhen Wu, Lu Gao, L
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Sep 06, 2018 · The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.8b01148. The syntheses of molecules 1a–e and 28a–c (not previously described) are detailed together with summarized data used for Figures 1 and 10 .

Cited by: 1
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Journal of the American Chemical Society. The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.8b01725. Molecular formula strings with SHP2 IC 50, % inhibition @40mM, p-ERK IC 50, antiproliferation IC 50, hERG .

Cited by: 2
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10 ºC. After being stirred for 20 minutes at room temperature, a solution of 2-amino-5-methylbenzonitrile (3.3 g, 25.0 mmol) in dry dichloromethane (40 mL) was added and the resulting suspension was heated under reflux for 24 hours. After being cooled to room temperature, the reaction mixture was diluted with

DOI: 10.1021/acs.jmedchem.8b01492. Abstract | Supporting Info. ACS ActiveView PDF Hi-Res Print, Annotate, Reference QuickView; PDF[8358K] PDF w/ Links[1833K] Full Text HTML; Add to ACS ChemWorx This website uses cookies to improve your user experience. By continuing to use the site, you are accepting our use of cookies.

Advances in computer processing speed and storage capacity have enabled researchers to generate virtual chemical libraries containing billions of molecules. While these numbers appear large, they are only a small fraction of the number of organic molecules that could potentially be synthesized. This review provides an overview of recent advances in the generation and use of virtual chemical

Cited by: 12

A novel benzoazepinequnoline (BAQ) series was discovered as RSV fusion inhibitors. BAQ series originated from compound 2, a hit from similarity-based virtual screening. In SAR exploration, benzoazepine allowed modifications in the head moiety. Benzylic sulfonyl on benzoazepine and 6-Me on quinoline were crucial for good anti-RSV activity.

Author: Xiufang Zheng, Chungen Liang, Lisha Wang, Baoxia Wang, Yongfu Liu, Song Feng, Jim Zhen Wu, Lu Gao, L
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ACS Medicinal Chemistry Letters 2019, 10 (11) , 1561-1567. DOI: 10.1021/acsmedchemlett.9b00401. Yixue Qiao, Kaushik Maiti, Zakia Sultana, Lei Fu, Roger Smith. Inhibition of vertebrate aldehyde oxidase as a therapeutic treatment for cancer, obesity, aging and amyotrophic lateral sclerosis.

Cited by: 1

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.8b01590. SMILES . HPLC purity results, 1 H, 13 C NMR spectra, and enzyme inhibition curves of target compounds

Computational and experimental studies were applied to the discovery of a series of novel vascular endothelial growth factor receptor 2 (VEGFR-2) inhibitors. Eight compounds exhibited nanomolar IC50 values against VEGFR-2, and compounds 6, 19, 22, and 23 showed potent antiproliferative effects against several cell lines. Particularly, compound 23 behaved better than FDA approved drugs

Cited by: 16
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0.016 μM, 2.4-fold) analogs were greater than 10-fold more potent than their des-hydroxy counterparts (data not shown). Combination of the ortho-hydroxy functionality with a 4′-cyano group provided 8 (EC 50 = 0.031 μM, 3.1-fold), a highly potent compound with, however, significant hERG binding (IC 50 = 0.3 μM). Masking of the phenol with

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.5b01946. Detailed descriptions of the nonlinear regression, the G09 setup, and the ADD_CENTRE software . Data used to build the pK BHX models . Isomeric SMILES strings for molecular structures

発表年:Journal of Medicinal Chemistry · 2016著者: Peter W Kenny · Carlos A Montanari · Igor M Prokopczyk · Jean F R Ribeiro · Gerald詳細情報: Fluorine · Hydrogen bond

Accurate prediction of absolute protein–ligand binding free energy could considerably enhance the success rate of structure-based drug design but is extremely challenging and time-consuming. Free energy perturbation (FEP) has been proven reliable but is limited to prediction of relative binding free energies of similar ligands (with only minor structural differences) in binding with a same

Cited by: 2

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.7b00366.. Prepared structure files for the validation set, detailed methods on the construction of the validation set and fragment mapping protocols, detailed results and discussion on the performance of different fragment mapping protocols used, binding mode and electrostatic

Cited by: 10

Advances in computer processing speed and storage capacity have enabled researchers to generate virtual chemical libraries containing billions of molecules. While these numbers appear large, they are only a small fraction of the number of organic molecules that could potentially be synthesized. This review provides an overview of recent advances in the generation and use of virtual chemical

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.8b01590. SMILES . HPLC purity results, 1 H, 13 C NMR spectra, and enzyme inhibition curves of target compounds

Accurate prediction of absolute protein–ligand binding free energy could considerably enhance the success rate of structure-based drug design but is extremely challenging and time-consuming. Free energy perturbation (FEP) has been proven reliable but is limited to prediction of relative binding free energies of similar ligands (with only minor structural differences) in binding with a same

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.5b01946. Detailed descriptions of the nonlinear regression, the G09 setup, and the ADD_CENTRE software . Data used to build the pK BHX models . Isomeric SMILES strings for molecular structures

発表年:Journal of Medicinal Chemistry · 2016著者: Peter W Kenny · Carlos A Montanari · Igor M Prokopczyk · Jean F R Ribeiro · Gerald詳細情報: Fluorine · Hydrogen bond
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chemotype (Scanlon, DOI: 10.1021/acs.jmedchem.5b01244).2b While the fragment hits identified a water molecule that could be displaced, the HTS leads surfaced an accessible pocket induced by movement of the side chain of a residue in the binding site. The success of the effort was dependent on applying lead discovery techniques that were

[ASAP] Optimization of LpxC Inhibitor Lead Compounds Focusing on Efficacy and Formulation for High Dose Intravenous Administration (Mon, 23 Dec 2019) Journal of Medicinal Chemistry DOI: 10.1021/acs.jmedchem.9b01605 >> Read More [ASAP] Design, Synthesis, and Biological Evaluation of MEK PROTACs (Fri, 20 Dec 2019) Journal of Medicinal Chemistry DOI: 10.1021/acs.jmedchem

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jmedchem.7b00366.. Prepared structure files for the validation set, detailed methods on the construction of the validation set and fragment mapping protocols, detailed results and discussion on the performance of different fragment mapping protocols used, binding mode and electrostatic

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A suitable TSPO PET ligand may visualize and quantify neuroinflammation in a living brain. Herein we report a 18F-ligand, [18F]2 ([18F]FDPA), is radiolabeled in high yield and high specific activity based on our spirocyclic iodonium ylide (SCIDY) strategy. [18F]2 demonstrated saturable specific binding to TSPO, substantially elevated brain uptake, and slow washout of bound PET signal in the

Dec 17, 2019 · Journal of Medicinal Chemistry This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

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Mar 09, 2017 · 1. J Med Chem. 2017 Mar 9;60(5):1620-1637. doi: 10.1021/acs.jmedchem.6b00975. Epub 2017 Jan 11. The Essential Medicinal Chemistry of Curcumin.

There are lots of different ways to look at the reach of an article. You can look at citations, Altmetric Attention Scores, awards, and more. One way to consider the influence of an article is just by looking at how many people chose to read it. To that end, we’ve compiled lists of the five most

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induce 50% death of non-infected cells of IASs 8-37 are shown in Table 1. Except compounds 10 (EC50 = 132.7 nM) and 26 (EC50 = 3.8 nM), all new IASs showed EC50 values at subnanomolar concentration, which were below the limit of detection of the assay. Compounds 8-15, 17, 19-22, 24-26,

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with these enzymes.10-13 The subtypes of human DNA polymerase mainly involved in the cytotoxicity are a and g, with the latter being able to incorporate antiviral nucleotide analogues, which then act as a DNA chain terminators and consequently show cytotoxicity.14-17 As the crystal