2. 一站式药筛
  3. 化合物库
  4. 3D 多样片段库
3D 多样片段库 - 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 5,400 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 5,400 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 and HPLC validated to ensure high purity and quality.

产品详情

Product Details

•    This library consists of more than 5,400 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 and HPLC validated to ensure high purity and quality.

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联系专家定制
  • 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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