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MurE Non binders

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Dana Klug edited this page Feb 10, 2020 · 3 revisions

Shown here are the structures of compounds which were screened against MurE but did not bind in the active site, grouped roughly by structural similarity.

The ChemDraw file can be found here and the raw screening results can be found here.

Navigation

Introduction

Overview

Background and Target Validation

Screening Efforts

DSI Poised Fragment Library

Initial MurD Hits
Initial MurE Hits
Pocket binding site

The Atomwise Library

XChem EcMurE Atomwise library 1
SPR with the Atomwise library

Enamine Kinase Inhibitors (MurD/MurE)

ZINC/Enamine Docking

Generative Modelling Competition

Generative Modelling Competition: SPR results

Fragment Hit to Lead Efforts

MurD Round 1

MurE Round 1

Dual Inhibitors

AZ Efflux & Multi-targeting Series

Modification of Existing Inhibitors

Microbiology Assays of WYH Compounds

Biochemical Assays of WYH compounds

Crystallography

Project Resources and Data

OSA ELN Collections

CompChem Tools

PDB and Fragalysis

Sources of Data

Assay Protocols

Project Meetings

Newsletters and Other Outreach

Project Support

Acknowledgements and Who's Involved

AMR Situation & Policy Reviews

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