A Photoaffinity-Based Fragment-Screening Platform for Efficient Identification of Protein Ligands

Angew Chem Int Ed Engl. 2020 Nov 16;59(47):21096-21105. doi: 10.1002/anie.202008361. Epub 2020 Sep 7.

Abstract

Advances in genomic analyses enable the identification of new proteins that are associated with disease. To validate these targets, tool molecules are required to demonstrate that a ligand can have a disease-modifying effect. Currently, as tools are reported for only a fraction of the proteome, platforms for ligand discovery are essential to leverage insights from genomic analyses. Fragment screening offers an efficient approach to explore chemical space. Presented here is a fragment-screening platform, termed PhABits (PhotoAffinity Bits), which utilizes a library of photoreactive fragments to covalently capture fragment-protein interactions. Hits can be profiled to determine potency and the site of crosslinking, and subsequently developed as reporters in a competitive displacement assay to identify novel hit matter. The PhABit platform is envisioned to be widely applicable to novel protein targets, identifying starting points in the development of therapeutics.

Keywords: covalent; drug discovery; inhibitors; photoaffinity; proteins.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antineoplastic Agents / analysis*
  • Antineoplastic Agents / pharmacology
  • Bridged Bicyclo Compounds, Heterocyclic / analysis*
  • Bridged Bicyclo Compounds, Heterocyclic / pharmacology
  • Cross-Linking Reagents / chemistry*
  • Humans
  • Ligands
  • Molecular Structure
  • Photoaffinity Labels / chemistry*
  • Proteins / antagonists & inhibitors
  • Proteins / chemistry
  • Pyrazoles / analysis*
  • Pyrazoles / pharmacology
  • Quinoxalines / analysis*
  • Quinoxalines / pharmacology
  • Sulfonamides / analysis*
  • Sulfonamides / pharmacology
  • Vemurafenib / analysis*
  • Vemurafenib / pharmacology

Substances

  • Antineoplastic Agents
  • Bridged Bicyclo Compounds, Heterocyclic
  • Cross-Linking Reagents
  • Ligands
  • Photoaffinity Labels
  • Proteins
  • Pyrazoles
  • Quinoxalines
  • Sulfonamides
  • Vemurafenib
  • erdafitinib
  • venetoclax