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Published May 3, 2022 | Version v1
Dataset Open

Controlled masking and targeted release of redox-cycling ortho-quinones via a C–C bond-cleaving 1,6-elimination

  • 1. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK
  • 2. Center for Cooperative Research in Biosciences (CIC bioGUNE), Basque Research and Technology Alliance (BRTA), Bizkaia Technological Park, Building 800, 48160 Derio-Bizkaia, Spain
  • 3. Instituto de Medicina Molecular João Lobo Antunes, Faculdade de Medicina da Universidade de Lisboa, Av. Prof. Egas Moniz, 1649-028 Lisboa, Portugal
  • 4. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK. Biologics Engineering, R&D, AstraZeneca, Milstein Building, Granta Park, CB21 6GH Cambridge, UK
  • 5. Biologics Engineering, R&D, AstraZeneca, Milstein Building, Granta Park, CB21 6GH Cambridge, UK
  • 6. Wellcome-MRC Cambridge Stem Cell Institute, Department of Haematology, University of Cambridge, CB2 0AW Cambridge, UK
  • 7. Department of Pathology, University of Cambridge, Division of Cellular and Molecular Pathology, Addenbrooke's Hospital, CB2 0QQ Cambridge, UK
  • 8. Department of Pharmaceutical/Medicinal Chemistry, Institute of Pharmacy, Friedrich Schiller University Jena, Philosophenweg 14, 07743 Jena, Germany
  • 9. Biologics Engineering, R&D, AstraZeneca, Milstein Building, Granta Park, CB21 6GH Cambridge, UK. Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, CB3 0AS Cambridge, UK
  • 10. Biologics Engineering, R&D, AstraZeneca, Milstein Building, Granta Park, CB21 6GH Cambridge, UK. Department of Biotherapeutic Discovery, H. Lundbeck A/S Ottiliavej 9, 2500 Valby, Denmark
  • 11. Center for Cooperative Research in Biosciences (CIC bioGUNE), Basque Research and Technology Alliance (BRTA), Bizkaia Technological Park, Building 800, 48160 Derio-Bizkaia, Spain. Ikerbasque, Basque Foundation for Science, 48013 Bilbao, Spain
  • 12. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK. Instituto de Medicina Molecular João Lobo Antunes, Faculdade de Medicina da Universidade de Lisboa, Av. Prof. Egas Moniz, 1649-028 Lisboa, Portugal

Description

Electronic energies, entropies, enthalpies, Gibbs free energies, and lowest frequencies of the calculated structures (Energies.xlsx).

Fitting of kinetic data (Figure_5ci.opju).

Gaussian 16 output files for all calculated structures (Gaussian_output_files.zip).

Files

Gaussian_output_files.zip

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Additional details

Funding

SIMICA – Site-selective protein-modification chemistries for antibody-drug conjugates (ADCs) 852985
European Commission
LapIt – Making AML treatment a clinical reality: A novel anti-IL7 receptor antibody to deliver Lap to 5LO positive cells 812994
European Commission
Target5LO – Targeting 5-lipoxygenase in the context of Acute Myeloid Leukemia 792495
European Commission