List of compound libraries housed here:

NEWEST LIBRARY ADDED IN 2024:

• 14,813 bioactives – MCE library
  • known bioactives from Med Chem Express
  • these are annotated with a characterized target or mechanism of action. It includes the FDA-approved collection and drugs for repurposing.
  • Here is a list of the compounds.
  • More info will be added soon.

NEW LIBRARIES ADDED IN 2022:

• 8,387 bioactives – TargetMol library
  
  • known bioactives from TargetMol, a customized version of catalog number L4000
  • These are annotated with a characterized target or mechanism of action. It includes the FDA-approved collection and drugs for repurposing. There is a lot of overlap with the MCE library.
  • Below is a graph showing the representation of different biomedical research area applications for the compounds in this library and another with the clinical status of the compounds. For more graphs depicting what all is in this library, look at the PDF here. 
  • Download a detailed relatively simple list of all compounds in the TargetMol library
  • Download an SDF file that has the chemical structures of the compounds in the TargetMol library
  • 3 unused daughter sets, as well as the mother set, are located on our white chest freezer bottom shelf, 27 Labcyte PP microplates in 384 well format (10 ul 10 mM in 100% DMSO)
  • the current active daughter set is in the silver fridge (2.5 mM in 90% DMSO/10% H2O).
• 64,000+ diversity compounds – ChemDiv library
  • “preplated” synthetic and semi-synthetic diversity compounds from ChemDiv
    • theoretically, these are computed to have drug-like properties (molecular weight, membrane permeability, etc)
    • Some of them are predicted to have biological activity, based on similarity to known bioactives. These are summarized in the pie chart below.
    • The specific compounds’ locations in the collection are inventoried in this spreadsheet.
    • The compounds structures can be navigated in this SDF file (see the bottom of this webpage for instructions on handling SDF files).
    • There are between 24 and 79 scaffolds per plate (the mode is 65). Since there are 320 compounds per plate, there are around 5 analogs per scaffold, although it varies greatly from scaffold to scaffold. See the histogram to the right.
  • There are 200 Labcyte PP microplates in 384-well format with 320 compounds per plate.
  • The daughter plates contain 40 ul 2.5 mM in 90% DMSO/10% H2O and the mother plates have ~20ul 10 mM in 100% DMSO.
  • The active daughter set is currently in the METX cold room (see Travis Wiggans for access to the room). The mothers and two daughter sets are currently in the white chest freezer in autoclave bins.
  • Targeted subsets of the diversity libraries are currently being catalogued:
    • purine analogs (see Vicki Auerbuch Stone)
    • natural-product-like molecules
    • steroid-like molecules
    • predicted protease inhibitors
    • predicted antibacterials
    • predicted protein-protein-interaction modulators
• 762 fragments – Gardner library
  • NMR-based fragment library from Kevin Gardner’s lab at CUNY
  • Plated to Labcyte plates ready for Echo or pinning! in our freezer. Source vials and 96-well plates are in the Partch lab -80.
  • 20 mM stocks in DMSO
• Natural products
  • new or expanded collections of botanical and microbial natural product extracts and fractions
  • from the labs of John MacMillan, Laura Sanchez, and others
  • actively being screened in various bioassays under way by the CSC staff and several researcher teams
  • a goldmine for new pharmaceutical agents and tool compounds!
• >5,000 (and growing!) natural product-inspired cell-permeable cyclic peptides – Lokey
  • DMSO stocks formatted in 384 well AB-GENE plates, reformatted from 96-well plates using the Janus MDT. These were synthesized by Lokey lab postdoc Jaru T.

OLDER INVENTORY:

• 100,000 natural product extracts – NCI (received 2020)
• 23,000 diversity compounds – ChemDiv (purchased 2007 and 2013)
• 10,000 marine and terrestrial natural products – a unique growing collection from collaborations:
  – John MacMillan, >11,000 bacterial natural product extract fractions with 1-10 (average of 5) compounds per fraction
  – Phil Crews, >500 pure marine natural products
  – Roger Linington
  – and more!
• 2,000 FDA-approved bioactives – SelleckChem (purchased ~2013) – click here for a list of all the compounds included and additional information on them.
• Enzo ICCD bioactives library (purchased ~2009)
• 1,000 known bioactives – Spectrum (purchased 2014)
• 500 fragments – Life Chemicals (purchased 2017)
  • stocks of 200 mM in deuterated DMSO in 2 384-well plates AND 100 5-compound mixtures for NMR screening
  • Here are complete plate maps in Excel for plate 1 and plate 2
  • Here is the structural data file (SDF) with chemical information of all the compounds
  • purchased for a collaboration between Carrie Partch, Nikolaos Sgourakis, Seth Rubin, and Scott Lokey for $8k ($16 per compound)
  • here is a published review about NMR-based fragment library screening
• 400 natural product-inspired cell-permeable cyclic peptides – Lokey

About our libraries

We house a collection of commercially available compounds and a unique growing collection of marine and terrestrial natural products from collaborations. These libraries are available to any user of our equipment for the purpose of assays conducted in our center. We also allow screeners to cherry pick a few compounds of interest for follow-up assays. We charge a fee for use of a library or for up to 1ul of a compound. Unless otherwise noted, our libraries are currently at 2.5 mM in 90% DMSO at room temperature (for TargetMol and ChemDiv active sets), 10 mM in 100% DMSO at -20 degrees (click for -20 inventory), or in a room temperature desiccator (various recently-thawed actively-used plates). They are sealed with a DMSO-resistant covering to prevent moisture from entering or compound cross-contamination. We have accumulated a reference database of results collected for our compounds in a variety of assays, including cytotoxicity data in a variety of cells (microbial and mammalian) and cytological profiling for guilt-by-association mechanism of action identification of a novel compound.