Allosteric Modulator Fragment Library
| Cat. No. : CS-L942 |
|---|
| （1802） |
| Library Contents: |
| In contrast to the high conservation of conventional orthosteric sites, allosteric sites possess structural characteristics of low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. There is a significant difference between their core structures and orthosteric pockets — allosteric pockets are mostly dynamic grooves formed by protein conformational changes, subunit interface clefts, or shallow depressions, rather than the rigid "keyhole" structure of orthosteric sites. With looser spatial constraints, allosteric sites have the advantages of high selectivity and low off-target risk, and have become an important direction in new drug discovery. Based on the dynamic, hydrophobic, and narrow-long spatial characteristics of allosteric pockets, ChemScene has performed targeted modification and screening of fragments. The screening criteria strictly conform to the requirements of allosteric binding: molecular weight is controlled at 120–280 Da (to meet the core needs of small molecules in fragment libraries and high derivatization), hydrogen bond donors (HBD ≤ 2), hydrogen bond acceptors (HBA ≤ 3), polar surface area (PSA = 30–80 Ų), rotatable bonds (≤ 2), moderate hydrophobicity (cLogP = 1–3.5), no strongly ionizable groups, and both appropriate rigidity and conformational flexibility to adapt to the dynamic changes of the pocket. Meanwhile, combined with the results of principal moment of inertia (PMI) analysis, fragments with high 3D diversity were obtained. Such fragments have good shape complementarity with allosteric pockets, ensuring that the fragments can smoothly enter the allosteric pockets and form stable binding, while providing room for subsequent optimization and derivation. This library contains 1,800 structurally diverse fragment molecules with excellent drug-like properties, suitable for allosteric drug development and the design and optimization of allosteric sites. It combines the |
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| In-stock | Get quote |
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Data Sheet
Description & Advantages
Composition
| Formulation: | A 3D diverse fragment library designed to target allosteric pockets and support early allosteric drug discovery. |
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| Container: | 96- or 384-well Plate with Peelable Foil Seal; 96-well Format Sample Storage Tube With Screw Cap and Optional 2D Barcode. |
| Storage: | -80°C |
| Shipping: | Blue ice or dry ice |
• A unique collection of 1800 3D diverse fragments with potent allosteric binding activity, designed for the research and development of allosteric modulators.
• Identified via AI-driven 2D/3D similarity screening, it is applied to the optimization and derivation of novel allosteric modulator.
• All compounds are available off the shelf.
• All compounds are validated by LC-MS or NMR to ensure high purity and quality.
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