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• Name / SMILES: enter a compound name, ID, SMILES, or POI (e.g. EGFR, P00533);
• Hydrophobic Tag Type: enter a tag name or type (e.g. tert-Butyl(diphenyl)silane, Silane);
• Original Structure: enter a warhead name or SMILES (e.g. Gefitinib).

Click Draw Structure below the search bar on the homepage to open the embedded Ketcher editor. Draw or paste a structure, choose a match method, and click Search to query the compound library.

• Exact Structure: identical structures (same canonical SMILES);
• Substructure: the query structure is part of a hit molecule, or vice versa;
• Similar Structure: similarity search by Morgan fingerprint Tanimoto score (≥ 0.45), with scores shown on the cards.

• Basic Information: molecular structure, original structure, linker, hydrophobic tag type (with SMILES and ClogP), degradation pathway, reference, and remarks;
• Chemical Identifiers: SMILES, molecular formula, InChI, InChI Key, IUPAC name, PubChem CID;
• Basic Properties / RO5: TPSA, heavy atom count, and a radar chart of the five Lipinski RO5 parameters;
• Mechanism of Action: POI (with amino acid sequence and 3D structure), degradation pathway, activity data, and PK parameters — all supporting multiple entries;
• Disease Information: disease name, ICD-11 code, and source.

The 3D structure in the POI section of a detail page is rendered by 3Dmol.js, loading the EGFR.cif file (mmCIF format) from the project root. Drag to rotate and scroll to zoom. If the 3D view does not appear, make sure you are accessing the site through a local HTTP server.

Go to the Download page to download all compound records (JSON / CSV). The data is extracted live from the homepage compound list and stays in sync with the database content.

All compound data is written directly in the HTML pages: each compound on the homepage is a card element (data stored in data-* attributes), and detail page fields are also inline HTML. This structure can be looped out by XunRui CMS templates, so records can be added or edited in the CMS backend without touching any JavaScript.

Please use the online feedback form below, select "New Data Submission" or "Data Correction", and fill in the details. We will process it as soon as possible.