BIONET Fragment Libraries

2nd Generation BIONET Premium Fragment Library

Are you looking for a fragment library that supplies the following data package for each aqueous soluble fragment?  Provision of this data will enable practitioners to rapidly build fragment pools and initiate screening.

  • Aqueous buffer 1H NMR pdf
  • Aqueous buffer 1H NMR raw data file
  • 1H NMR chemical shifts supplied in an excel file

Key Organics is pleased to announce the release of the 2nd Generation BIONET Premium Fragment Library. The library has been constructed in collaboration with the Center for the Development of Therapeutics, Broad Institute and NMX Research and Solutions Inc.

Key Features and Benefits:

  • 1166 compounds with experimentally assured aqueous solubility in PBS buffer.
  • Excludes fragments deemed to aggregate as determined by 1H NMR spectra
  • 1H NMR pdf and raw data files provided for all compounds purchased, chemical shifts provided for all compounds in an excel file.
  • Strictly meet Astex Rule of 3 including polar surface area ≤ 60 and number of atoms ≤ 16
  • Includes 445 fragments found in approved drugs and >1100 sharing cores found in drugs
  • Filtered  to exclude promiscuous and reactive substructures

The BIONET Premium Fragment library is now available in milligram or micromolar quantities. Cherry picking is available.

Download the SD file here

Download example NMR PDF here

Download example RAW NMR DATA here

A comprehensive review of the design process employed in constructing the 2nd Generation BIONET Premium Fragment Library is available as a PDF by clicking HERE

For further information or to discuss your requirements, please contact Andrew Lowerson by email or on +44 (0)1840 212137


BIONET Fluorine Fragment Library:

A BIONET Fluorine Fragment Library has been constructed employing Rule of Three and industry standard substructure filtering including PAINS analysis. Diversity selection utilized methods in shape, scaffold, fingerprint and predicted property space. Experimental NMR curation served to select compounds that had the appropriate solution behavior for fragment screening purposes.

All 461 fragments in the Fluorine Fragment Library have been analyzed by 19F NMR for:

  • Structure verification
  • Purity
  • Measured solubility in PBS buffer ≥ 200µM
  • Signs of aggregation

Physiochemical Properties of the library:

  • Heavy atoms ≤16
  • AlogP ≤ 3
  • Hydrogen bond donors ≤3
  • Hydrogen bond acceptors ≤3
  • Polar surface area ≤ 60
  • Rotatable bonds ≤ 3

Overview of calculated properties of the final library

Substructure Filtering:

  • Lilly MedChem Rules
  • PAINS
  • BMS

Diversity Statistics:

  • Diversity coefficient (average distance using MACCS 166-bit keys) = 0.68
  • # clusters at 0.85 Tanimoto similarity (MACCS 166-bit MOE) = 240 singletons, 322 clusters / 461 fragments 74%

Diversity measure summary. Diversity StatisticsDiversity measure summary. Diversity Statistics

 

 

 

 

 

 

DMSO Solubility:

  • 447 Fragments are soluble in DMSO at 200mM

Data Provision: Customers supplied with the following data package for each fluorine fragment purchased:

  • Aqueous buffer 19F NMR pdf
  • Aqueous buffer 19F NMR raw data file
  • 19F NMR chemical shifts supplied in an excel file

The BIONET Fluorine Fragment Library is available custom-weighed in milligram or micromolar quantities. Customers can purchase the entire library or select any number of compounds as required.


A comprehensive review of the design process employed in constructing the BIONET Fluorine Fragment Library is available as a PDF by clicking here

For further information or to discuss your requirements, please contact Andrew Lowerson by email or on +44 (0)1840 212137


BIONET Boronic Acid Fragments

Boronic Acids as Covalent Fragments

Fragments usually have low affinities for their targets and require sensitive biophysical methods such as NMR to detect binding. What if you could increase the affinity of fragments themselves?

Affinity can be increased by introducing a covalent bond between the fragment and the protein: Boronic acids can form reversible covalent bonds with the side chains of serines or threonines in proteins, with a preference for the highly reactive active-site residues found in hydrolytic enzymes.

Multiple researchers have assembled libraries of fragments containing reversible covalent “warheads”.  The latest example by Marion Lanier, Mark Hixon, and collaborators at Takeda, featuring boronic acids appears in J. Med. Chem. 2017, 60, 5209-5215.

BIONET Boronic Acids from Key Organics

Key Organics have over 500 in-stock boronic acids available in small mg amounts for Fragment/HTS screening - you can download SDF’s of our fragment libraries at www.keyorganics.net or email fragments@keyorganics.net

Examples of BIONET Boronic Acid Fragments available from Key Organics:

Download the SD file here


BIONET Fragments from Nature

The BIONET Fragment from Nature Library consists of 183 fragments with high purity (>95%) and experimentally assured solubility

 Key Features and benefits

  • Ro3 compliant
  • High Fsp3 values
  • Unique 3D natural product motifs
  • Measured solubility in DMSO and buffer
  • Purity >95%.

For more information click here and to download the BIONET Fragments from Nature Library in SDF format click here


BIONET Bromine Fragment Library:

This library contains 1,653 brominated fragments which allow for easier identification of the fragment bound in the active site of a target by X-ray crystallography. The brominated fragments also allow for rapid hit evolution.


Stock Quantities and re-supply for follow up research.

Typically, about 95% of the compounds in our collection are available in >20mg stock quantities and over 93% of the compounds are available in >100mg stock quantities. Indeed a large proportion of our collection is available in gram quantities; this means we can ensure a very high level of re-supply of originally tested compounds.

Advantages of purchasing directly from BIONET:

  • Ease of purchasing directly through our online shop, by phone, or via e-mail
  • Usually dispatched within 1 working day, from stock
  • Dedicated customer relations department, real-time response

Fragment integrity and formats:

  • Minimum Purity of fragments is >90% by LC-MS and/or 1H NMR with the majority being > 95%. Analytical data for every compound purchased can be provided on request.
  • Fragment compounds are available in milligram or micromole amounts in powder form plated to your requirements. Bulk amounts available on request

Database Download

To download all the latest BIONET Fragment databases please click here.

Also to receive our updates please register here.