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3D Diverse Fragment Library - 3D Diverse Fragment Library

Cat. No.: HY-L903

基于片段的药物发现（FBDD）作为发现新药的有力方法，已备受制药行业和学术界关注。 在近期上市的药物结构中， sp3 中心和立体中心的比例显著增加，研究者们对高三维度（3D）和富含 Fsp3 中心的片段库颇感兴趣。

MCE 3D 多样片段库由 5,196 个非平面片段分子组成（平均 Fsp3 值为 0.58），超过4,700个片段至少包含一个手性中心。本库设计的关键元素是 3D 结构、多样性、生物反应性等。另，库中化合物在保证高sp3中心和 3D 结构优势的同时，还有效提高了片段潜在生物活性，为基于片段的药物发现提供了更高的片段命中优化概率，增加了找到创新命中的可能性。

  • 96-well Plate with Peelable Foil Seal
  • 384-well Microplate with Peelable Foil Seal
  • 96-well Storage Tubes with Rack
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描述&特点

Biological Activity

This library consists of more than 5,196 fragments. Among them, 292 are bridged-fragments, 298 are spiro-fragments.

More than 4,700 fragments contain at least one chiral center in the structure.

More than 4,200 fragments meet strict Astex Rule of Three criteria (MW ≤ 300, cLogP ≤ 3, hydrogen bond donors ≤ 3, hydrogen bond acceptors ≤ 3).

Principal Moments of Inertia (PMI) analysis of 3D criteria.

Fragment Compounds were selected by dissimilarity search (Tanimoto coefficient of 0.91).

Passed MedChem filters to remove pan assay interference compound (PAINS) motifs, toxicophores or other inappropriate chemical structures.

NMR/HPLC validated to ensure high purity and quality.

产品详情

Product Details

Formulation: A collection of 5,196 compounds supplied as pre-dissolved solutions or solid.

Solution: 5,196 compounds supplied in 10 mM solution.

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

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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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