Targeting the protein backbone with aryl halides: systematic comparison of halogen bonding and π⋯π interactions using N-methylacetamide release_vy6gbjuvf5ee7c4ijpjrsjlrmi

by M. O. Zimmermann, Frank Boeckler


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Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Andreas C. Joerger, Frank M. Boeckler
2013   Journal of Medicinal Chemistry
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Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery
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2014   Future Medicinal Chemistry
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The Role of Halogen Bonding in Inhibitor Recognition and Binding by Protein Kinases
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2007   Current Topics in Medicinal Chemistry
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Halogen Bonding at the Active Sites of Human Cathepsin L and MEK1 Kinase: Efficient Interactions in Different Environments
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2011   ChemMedChem
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Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning
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The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition
Jindřich Fanfrlík, Francesc X. Ruiz, Aneta Kadlčíková, Jan Řezáč, Alexandra Cousido-Siah, André Mitschler, Susanta Haldar, Martin Lepšík (+ more)
2015   ACS Chemical Biology
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Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53
Rainer Wilcken, Xiangrui Liu, Markus O. Zimmermann, Trevor J. Rutherford, Alan R. Fersht, Andreas C. Joerger, Frank M. Boeckler
2012   Journal of the American Chemical Society
doi:10.1021/ja301056a  pmcid:PMC3789257  pmid:22439615 

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Using halogen bonds to address the protein backbone: a systematic evaluation
Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Frank M. Boeckler
2012   Journal of Computer-Aided Molecular Design
doi:10.1007/s10822-012-9592-8  pmid:22865255 

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Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds
Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Barbara Kirchner, Frank M. Boeckler
2011   Journal of Chemical Theory and Computation
doi:10.1021/ct200245e  pmid:26606498 

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Targeting Histidine Side Chains in Molecular Design through Nitrogen–Halogen Bonds
Andreas Lange, Markus O. Zimmermann, Rainer Wilcken, Stefan Zahn, Frank M. Boeckler
2013   Journal of Chemical Information and Modeling
doi:10.1021/ci4004305  pmid:24127844 

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Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore
Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler
2015   Journal of Chemical Information and Modeling
doi:10.1021/ci5007118  pmid:25654403 

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Halogen bonds as orthogonal molecular interactions to hydrogen bonds
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2010   Journal of Molecular Biology
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Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening
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2015   Journal of Medicinal Chemistry
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Rational Redesign of the 4-Chlorobenzoate Binding Site of 4-Chlorobenzoate:  Coenzyme A Ligase for Expanded Substrate Range†,‡,§
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2007   Biochemistry
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Discovery of the Novel Antithrombotic Agent 5-Chloro-N-({(5S)-2-oxo-3- [4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene- 2-carboxamide (BAY 59-7939):  An Oral, Direct Factor Xa Inhibitor
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2005   Journal of Medicinal Chemistry
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2005   Physical Chemistry, Chemical Physics - PCCP

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