Allosteric Modulator Lead‑like Compound Library
| Cat. No. : CS-L941 |
|---|
| （4315） |
| Library Contents: |
| Owing to the high conservation of orthosteric sites, conventional orthosteric drugs frequently suffer from poor subtype selectivity, off-target toxicity, and drug resistance, severely restricting their clinical application. In contrast, allosteric sites feature low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. These characteristics endow allosteric modulators with distinct advantages including high selectivity, functional tunability, and improved safety, making allosteric therapy a key direction in modern drug discovery. ChemScene has curated nearly 1,000 structurally disclosed clinical-stage allosteric modulators. By analyzing allosteric protein–ligand complex structures from the PDB database, we extracted core pharmacophores and privileged scaffolds. Adopting a rational design strategy of “scaffold derivation + allosteric physicochemical filtering”, we performed secondary screening on the derived compounds strictly following the optimal physicochemical principles for allosteric binding based on universal allosteric pocket properties: molecular weight 300–500 Da, HBD ≤ 3, HBA = 3–8, PSA = 70–120 Ų, rotatable bonds ≤ 6, highly rigid scaffolds, cLogP = 1.0–3.8, and no strongly ionizable groups. The selected compounds exhibit high rigidity and shape complementarity, making them well-suited for targeting shallow, dynamic, and hydrophobic-dominated allosteric pockets. This allosteric modulator library contains 4,315 structurally diverse, lead-like compounds dedicated to allosteric drug development, allosteric site targeting, and allosteric modulator screening. It is suitable for kinases, GPCRs, and other important drug targets. All compounds are analogs of clinical-stage allosteric modulators with a similarity score > 0.6, combining excellent druggability and allosteric binding potential. It provides a highly efficient tool for early-stage allosteric drug discovery. |
| Size (Pre-dissolved DMSO or Solid) | Stock | Price |
|---|---|---|
| In-stock | Get quote |
Products are for research use only. Not for human use. We do not sell to patients.
Bulk Inquiry
CollapseYour information is safe with us. * Required Fields
Data Sheet
Description & Advantages
Composition
| 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 |
• 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.
Browsing History
| Tags:Allosteric Modulator Lead‑like Compound Library supplier, Allosteric Modulator Lead‑like Compound Library purchase, Allosteric Modulator Lead‑like Compound Library manufacturer, Allosteric Modulator Lead‑like Compound Library sigma, Allosteric Modulator Lead‑like Compound Library distributor, cost, Allosteric Modulator Lead‑like Compound Library buy, Allosteric Modulator Lead‑like Compound Library for sale |