3D Diverse Fragment Library

Cat. No.: HY-L903

Fragment-based drug discovery (FBDD) is well suited for discovering both drug leads and chemical probes of protein function. 3-dimensionality (3D) diversity is pivotal because the molecular shape is one of the most important factors in molecular recognition by a biomolecule. There is a developing appreciation that 3D fragments could offer opportunities that are not provided by 2D fragments.

MCE 3D Diverse Fragment Library consists of 5,196 non-flat fragment-like molecules (average Fsp3 value 0.58). More than 4,700 fragment compounds contain at least one chiral center in the structure. The key concepts that underlie the library design were 3D shape, structural diversity, reactive functionality and fragment-like. This 3D Diverse Fragment Library brings higher fragment hit optimization and increases the likelihood to find innovative hits in FBDD.

Size (Pre-dissolved Solution or Solid)	Price	Stock
30 μL/well Solution	Get quote	In-stock
50 μL/well Solution	Get quote	In-stock
100 μL/well Solution	Get quote	In-stock

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Physicochemical Properties

Description & Advantages	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.
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
Physicochemical Properties

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3D Diverse Fragment Library

Description

Product Details

Physicochemical Properties

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