50K Diversity Library
MCE 50K Diversity Library consists of 50,000 lead-like compounds with multiple characteristics such as calculated good solubility (-3.2 < logP < 5), oral bioavailability (RotB <= 10), drug transportability (PSA < 120). These compounds were selected by dissimilarity search with an average Tanimoto Coefficient of 0.52. There are 36,857 unique scaffolds and each scaffold 1 to 7 compounds. What’s more, compounds with the same scaffold have as many functional groups as possible, which make abundant chemical spaces. This exceptionally diverse library is highly recommended for random screening against new as well as popular targets based its novel, diverse scaffolds, abundant chemical spaces and the convenience for subsequent modification.
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Description & Advantages
• Compounds in this library were selected by dissimilarity search (Tanimoto coefficient of 0.52) to provide a higher variety and broader chemical space coverage.
• 36,857 unique scaffolds (Bemis-Murcko) and each scaffold 1 to 7 compounds.
• Compatible with “Lipinski’s Rule of Five”, with multiple characteristics such as calculated good solubility (-3.2 < logP < 5), oral bioavailability (RotB <= 10), drug transportability (PSA < 120), MW between 300 to 500, number of Hydrogen Bond Donor (HBD) ≤5, number of Hydrogen Bond Acceptor (HBA)≤10.
• Passed all associated MedChem filters, particularly pan assay interference compound (PAINS) motifs, to remove any inappropriate chemical structures and avoid false hits.
• Compounds with the same scaffold have as many functional groups as possible to ensure the diverse chemical spaces.
• All 50,000 compounds are available off the shelf. Pre-plates of 10 mM DMSO solutions, convenient to use.
• NMR and HPLC validated to ensure high purity and quality.
Product Details
A collection of 50,000 lead-like compounds supplied as pre-dissolved DMSO solutions.
96- or 384-well Plate with Peelable Foil Seal; 96-well Format Sample Storage Tube With Screw Cap and Optional 2D Barcode.
Documentation
- Excel
- SDF