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Fragments able to mimic protein structural motifs and hot-spot residues

3 600 compounds

Protein-protein interactions regulate most aspects of life cycle thereof being the most attractive and perspective target for contemporary drug development. This field is still not well explored and there are no common rules for proteins involved in this type of interaction. Such intricate biological systems cannot be cost-efficiently tackled using conventional high-throughput screening methods and algorithms. However, fragment-based approach showed fruitful results in search of new PPI inhibitors. We created new library of PPI fragments with dedicated design that consists of systematical knowledge of common PPI inhibitors and selection by privileged structural motifs.

Using our PPI Fragments for hit finding you receive multiple benefits allowing you to save on time and costs in lead generation. Each fragment from the library can be easily followed with available in stock analogues or synthesis of new derivatives through our REAL Database technology.

Typical Formats

Catalog No.
Compounds
Amount
Format
Price

Catalog No.

PPIF-3600-Y-10

Compounds

3 600
10 plates

Amount

10 µL of 10 mM DMSO-d6 stock solutions

Plates and formats

384-well microplates, Echo qualified Labcyte LP0200

Price

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Catalog No.

PPIF-3600-X-50

Compounds

3 600
40 plates

Amount

50 µL of 10 mM DMSO-d6 stock solutions

Plates and formats

96-well plates, Greiner, first and last columns empty, 80 compounds per plate

Price

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Catalog No.

PPIF-3600-X-100

Compounds

3 600
40 plates

Amount

100 µL of 10 mM DMSO-d6 stock solutions

Plates and formats

96-well microplates, first and last columns empty, 80 compounds per plate

Price

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Catalog No.

PPIF-3600

Compounds

3 600

Amount

Custom

Plates and formats

Any custom format

Price

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Download SD file

PPI Fragement Library NMR

Library code: PPIF-3600

Version: 16 September 2021

3 600 compounds
at 40 mM in DMSO-d6

Key features

Recent researches in the field of PPI fragments revealed the requirement of higher molecular weight molecules compared to common fragments due to a larger contact surface area. Therefore “Rule of four” restriction were used to extract initial PPI fragments subset, as they are typically larger and more lipophilic. Additionally, machine-learning method (decision tree) with number of validated descriptors was used to refine the library.

The “hot-spots” concept has been applied, implying the use of “key” amino acid residues involved in PPIs. A significant number of the selected fragments contains groups/moieties which correspond to these hot-spots. Additionally, library was enriched with the molecules having alpha helix-like structure, able to mimic protein motifs. Also since hydrogen bonds often play a crucial role in PPIs the preference was set for the molecules bearing at least one H-bond donor (>70%) and one H-bond acceptor (100%).

Examples of the molecules

Molecular properties

 

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