Kinase Macrocyclic Compound Virtual Library
| Cat. No. : CS-L932V0 |
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| （2,000,000） |
| Library Contents: |
| Macrocyclic compounds (≥12-atom cyclic small molecules/peptides) have unique physicochemical properties. They form preorganized conformations with high binding affinity/selectivity, target traditional small-molecule-inaccessible proteins, and bridge small-molecule drugs and biological agents. As key protein phosphorylation enzymes, kinases are linked to tumors, COPD, etc., and are critical therapeutic targets. Traditional small-molecule kinase inhibitors lack selectivity, causing off-target toxicity, low bioavailability, and acquired resistance. Macrocycles’ semi-rigid structure restricts conformations, boosts binding selectivity, optimizes pharmacokinetics, and makes macrocyclization a core kinase inhibitor optimization strategy. Thousands of bioactive macrocycles were curated from ChEMBL. Via Transformer, macrocyclization was converted into a chemical language translation task, enabling end-to-end macrocycle generation from linear precursors with simplified inputs. Macformer achieves efficient, automated linear molecule macrocyclization via deep learning; generated macrocycles have diversity, novelty, biocompatibility, and cover broader chemical space. ChemScene collected thousands of marketed/clinical kinase inhibitors, using their fragments for macrocyclization to generate derivatives. After evaluating synthetic accessibility and physicochemical properties, a million-scale virtual macrocyclic library was built for kinase-related virtual and AI-driven screening. |
| Size (Pre-dissolved DMSO or Solid) | Stock | Price |
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| In-stock | Get quote |
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Data Sheet
Description & Advantages
Composition
| Formulation: | A collection of 2,000,000 macrocyclic molecules generated by AI. It is suitable for AI-based drug screening, large-scale virtual screening, and novel lead discovery. |
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| Storage: | -80°C |
| Shipping: | Blue ice or dry ice |
• A unique collection of 2,000,000 macrocycle compounds, generated by Macformer via Transformer architecture for automated macrocyclization of linear molecules from the ChEMBL database
• Compounds in this library have Molecular Weight ranging from 450 to 900, and the number of main ring atoms ranging from 12 to 35 (the main ring is defined by the shortest path/minimum number of bonds).
• All compounds can obtained by well-designed macrocyclization methods (RCM, click, ring expansion, macrolactonization/macroamidation, etc.). with success rate >70%.
• Compounds passed MedChem selection filters to remove any inappropriate chemical structures and avoid false hits.
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