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Library of potential tubulins ligands

3 200 compounds

Tubulin targeted library was designed using a combination of different approaches, including molecular docking, substructure and similarity, topological analogs search, molecular parameters restrictions, and specially developed structural filters.

Tubulin library is available in pre-plated format and can be quickly delivered in any customized format.

Typical Formats

Tubulin Library is available for supply in various pre-plated formats, including the following most popular ones:

Catalog No.
Compounds
Amount
Format*
Price

Catalog No.

TBL-3-0-Z-10

Compounds

3 200
3 plates

Amount

≤ 300 nL of 10 mM of DMSO solutions

Plates and formats

1536-well Echo LDV microplates, first and last four columns empty, 1280 compounds per plate

Price

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Catalog No.

TBL-3-10-Y-10

Compounds

3 200
10 plates

Amount

10 µL of 10 mM DMSO solutions

Plates and formats

384-well, Echo Qualified LDV microplates #001-12782 (LP-0200), first and last two columns empty, 320 compounds per plate

Price

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Catalog No.

TBL-3-50-Y-10

Compounds

3 200
10 plates

Amount

50 μL of 10 mM DMSO solutions

Plates and formats

384-well, Greiner Bio-One plates #781280, first and last two columns empty, 320 compounds per plate

Price

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*We will be happy to provide our library in any other most convenient for your project format. Please select among the following our standard microplates: Greiner Bio-One 781270, 784201, 781280, 651201 or Echo Qualified 001-12782 (LP-0200), 001-14555 (PP-0200), 001-6969 (LP-0400), C52621 or send your preferred labware. Compounds pooling can be provided upon request.

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Tubulin Library

Library code: TBL-3200

Version: 12 June 2023

3 200 compounds

Library design

Protein structures recorded recently in PDB were considered and analyzed to be most suitable for in silico screening: 4YJ2, 5C8Y, 5CA1. The main features of protein-ligand interaction in the binding site of all three tubulin structures are very similar and could be superimposed. Hence, the protein docking model was built based on the features of critical amino acid residues in the binding pocket and ligand interactions observed in analyzed protein structures.

The docking models have been validated with a reference set of known actives (110 ligands) and nonactive molecules. Molecular queries and docking constraints were corrected according to the activity of the reference compound set.

Fig. 1. Example of hit binding confirmation after docking calculation

Fig. 2. 2D ligand interaction diagram of hit compound Z666232790 with a high docking score

2D Similarity search & topological analogues search

  • The reference compound set was carefully compiled from available literature sources and databases: ChEMBL, BindingDB, and PudChem.
  • A Tanimoto similarity range of 95–80% was used for compound selection.
  • Topological fields and bioisosteric group replacement were used to search for analogs of the most potent tubulin inhibitors.

Examples of active molecules

Approximately 900 compounds were selected using this approach.

Examples of molecules in Tubulin Targeted Library

Filters applied to the Library

  • In-house developed MedChem filters of unwanted structural fragments were applied to Enamine stock compound Collection as a pre-selection procedure.
  • PAINS, Eli Lilly, REOS, and trivial functionalities filters included.
  • Full Rule of Five compliance.
 

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