{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126569950",
  "ord_data_issue": null,
  "title": "Integrated Direct-to-Biology Platform for the Nanoscale Synthesis and Biological Evaluation of PROTACs",
  "doi": "10.1021/acs.jmedchem.3c01604",
  "journal": "J. Med. Chem.",
  "publication_date": "2023-11-07",
  "authors": [
    "Rebecca Stevens",
    "Enrique Bendito-Moll",
    "David J. Battersby",
    "Afjal H. Miah",
    "Natalie Wellaway",
    "Robert P. Law",
    "Peter Stacey",
    "Diana Klimaszewska",
    "Justyna M. Macina",
    "Glenn A. Burley",
    "John D. Harling"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": 650,
  "experiment_type": "HTE",
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "author_request_needed",
  "smiles_in_source": "partial",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://api.figshare.com/v2/articles/24517047",
      "what": "ACS SI file jm3c01604_si_002.csv (3440 bytes): 22 compounds with SMILES, purified and D2B pDC50/Dmax. Biological data for hits, not the full reaction plate.",
      "license": "Labeled CC BY-NC 4.0 on figshare (ACS SI mirror); not verified against ACS terms"
    },
    {
      "url": "https://api.figshare.com/v2/articles/24517044",
      "what": "ACS SI PDF jm3c01604_si_001.pdf (1.2 MB): methods, general procedures, characterisation",
      "license": "Labeled CC BY-NC 4.0 on figshare (ACS SI mirror)"
    },
    {
      "url": "https://doi.org/10.26434/chemrxiv-2023-1b47d-v2",
      "what": "ChemRxiv preprint (v2) with its own ~1 MB Supporting Information PDF",
      "license": "unknown (ChemRxiv API was blocked; license not verified)"
    },
    {
      "url": "https://doi.org/10.1021/acs.jmedchem.3c01604",
      "what": "J. Med. Chem. 2023 article (closed access)",
      "license": "ACS standard (closed)"
    }
  ],
  "notes": "Source: Stevens et al., J. Med. Chem. 2023 (doi:10.1021/acs.jmedchem.3c01604); ChemRxiv preprint doi:10.26434/chemrxiv-2023-1b47d. Ultra-HTE direct-to-biology PROTAC synthesis: ~650 amide couplings between POI-binding amines and an E3 ligase-linker acid library in a 1536-well plate. LCMS outcomes were processed with PyParse, and an 87% success rate is reported. Public data: the SI PDF (methods, intermediates) and a small SI CSV with SMILES and degradation data (pDC50/Dmax) for 22 compounds. The paper gives intermediate structures but not the final product structures of the library. The E3 ligase-linker acid library is referred to only by name/ID, so a full per-well reaction dataset needs structures and outcomes that are not in the public record. Earlier HER2 D2B validation plates are also described.",
  "verification_caveats": "Nanoscale 1536-well plate. Outcomes are LCMS-derived purity/conversion (pass/fail thresholds for progressing to assay), not isolated yields. Crude mixtures went straight to biology, so products are not isolated or characterized. Several plate experiments (HER2 validation, BRD4 campaign) could be split into separate datasets. Biological endpoints (pDC50/Dmax) are outside ORD reaction outcomes."
}