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  6. Allosteric Modulator Lead‑like Compound Library
Allosteric Modulator Lead‑like Compound Library

Cat. No.: HY-L941

Orthosteric sites are highly conserved, leading to poor subtype selectivity, off-target toxicity and drug resistance in traditional drugs. By contrast, allosteric sites show low conservation, high hydrophobicity, weak polarity, confined geometry and dynamic cryptic properties, granting modulators high selectivity, functional tunability and safety. Thus, allosteric therapy has become a major focus in drug discovery.

MCE curated nearly 1,000 clinical-stage allosteric modulators, analyzed PDB complex structures to identify key pharmacophores and privileged scaffolds, then designed and filtered compounds using rational “scaffold derivation + physicochemical screening” with strict property criteria. The resulting compounds show high rigidity and shape complementarity to shallow, dynamic, hydrophobic allosteric pockets.

This library comprises 4,315 diverse, lead-like compounds ideal for allosteric drug discovery and target screening, covering kinases, GPCRs and more. All are analogs of clinical-stage molecules with similarity > 0.6, combining high druggability and allosteric binding potential to support efficient early-stage R&D.

  • 96-well Plate with Peelable Foil Seal
  • 384-well Microplate with Peelable Foil Seal
  • 96-well Storage Tubes with Rack
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Description & Advantages

•    A unique collection of 4,315 lead-like compounds 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 screening 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.

Product Details

Formulation:

A compound library contains lead-like compounds with allosteric binding potential for early-stage allosteric drug discovery and development.

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

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    Product Name:
    Allosteric Modulator Lead‑like Compound Library
    Cat. No.:
    HY-L941
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    • 96-well Plate with Peelable Foil Seal
    • 384-well Microplate with Peelable Foil Seal
    • 96-well Storage Tubes with Rack
    • 96-well Plate with Peelable Foil Seal
    • 384-well Microplate with Peelable Foil Seal
    • 96-well Storage Tubes with Rack

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