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mcule database

  • Screen in-house and purchase the best virtual hits by just a few clicks
  • Expand your in-house library with unique and diverse compounds
  • High quality database and professional procurement service

You can freely download the following collections of the high quality Mcule database including 2D structures and Mcule IDs:

Subset name Description Last updated Nb. of compounds Filetype Filesize Download
Mcule Full Purchasable Mcule supplier & ULTIMATE catalogs Nov. 11, 2022 40,156,284
2D SDF (sdf.gz)
SMILES (smi.gz)
9.1 GB
511.0 MB
Mcule In Stock Purchasable Mcule supplier in stock catalogs Oct. 18, 2022 5,590,972
2D SDF (sdf.gz)
SMILES (smi.gz)
1.3 GB
82.0 MB
Mcule Building Blocks Purchasable Mcule supplier building block catalogs Oct. 19, 2022 3,452,192
2D SDF (sdf.gz)
SMILES (smi.gz)
458.0 MB
42.0 MB
Mcule Known Stock Amounts Purchasable Mcule supplier in stock catalogs with known stock amount Oct. 19, 2022 4,603,113
2D SDF (sdf.gz)
SMILES (smi.gz)
1.1 GB
68.0 MB
Mcule Virtual Purchasable Mcule supplier virtual catalogs & ULTIMATE catalogs Oct. 18, 2022 34,181,272
2D SDF (sdf.gz)
SMILES (smi.gz)
7.8 GB
424.0 MB
Mcule ULTIMATE Express Purchasable Mcule ULTIMATE Express catalogs with fast delivery Aug. 28, 2022 15,618,017
2D SDF (sdf.gz)
SMILES (smi.gz)
3.0 GB
186.0 MB
Mcule ULTIMATE Express 1 Purchasable Mcule ULTIMATE Express 1 catalog with fast delivery Aug. 28, 2022 486,387
2D SDF (sdf.gz)
SMILES (smi.gz)
65.0 MB
6.0 MB

If you need the database in smaller chunks, please visit the documentation site where you can find detailed instructions on how to create smaller files.

mcule libraries

  • Filtered from catalogs of more than 100 suppliers.
  • Advanced property and substructure filters.
  • Regularly updated.

You can freely download the following libraries filtered from the high quality Mcule database:

Subset name Description Last updated Nb. of compounds Filetype Filesize Download
Mcule HTS Library ‘True Positive’ High Throughput Screening hits June 1, 2022 2,121,193
PDF flyer
SMILES (smi.gz)
1.0 MB
28.0 MB
Mcule Macrocycle Library Macrocycles June 1, 2022 58,545
PDF flyer
SMILES (smi.gz)
1.0 MB
1.0 MB
Mcule Amino acid Library Amino acids for peptide synthesis June 1, 2022 1,160,637
PDF flyer
zip
1.0 MB
14.0 MB
Mcule Fragment Library Fragments June 1, 2022 123,592
PDF flyer
zip
1.0 MB
2.0 MB
Mcule Nucleotide Library Nucleotides June 1, 2022 187,685
PDF flyer
SMILES (smi.gz)
1.0 MB
2.0 MB
Mcule DEL compatible BB Library Building blocks suitable for DNA-encoded library synthesis June 1, 2022 7,913,118
PDF flyer
zip
1.0 MB
118.0 MB
Mcule Phenotypic Library Phenotypic/Epigenetic/Chemogenomic screening with Bioactive compounds with ChEMBL annotations - File upon request: please contact our support Oct. 12, 2022 19,048
PDF flyer
1.0 MB
Mcule Covalent Library Covalent fragments and druglike compounds June 1, 2022 1,300,287
PDF flyer
zip
1.0 MB
19.0 MB
Mcule "Click" Collection Mcule's collection of azide and acetylene building blocks suitable for "click chemistry" Nov. 29, 2022 49,804
PDF flyer
zip
1.0 MB
1.0 MB
Mcule Functional group Annotated Library Compounds labeled with the number of specific functional group occurrences March 17, 2022 53,922,058
csv.gz
PDF flyer
1.1 GB
1.0 MB
Mcule High Solubility Fragment Library Fragments with high experimental solubility Dec. 2, 2020 2,650
PDF flyer
2D SDF (sdf.gz)
1.0 MB
1.0 MB

If you need the database in smaller chunks, please visit the documentation site where you can find detailed instructions on how to create smaller files.

Quality is important

The design of screening libraries and the development of predictive drug discovery models all start with a high quality database. Chemical correctness is crucial because mis-drawn and imperfectly defined structures result in incorrect models, misleading predictions and inconsistent hits. Problematic structures should therefore be eliminated at the earliest possible stage from a drug discovery pipeline.


Why the mcule database is of high quality

The mcule database is curated by MAC (mcule advanced curation) that involves a rigorous molecule registration system based on more than 80 structural checks, standardization, preparation and correction steps. MAC guarantees high quality search results and avoids common errors arising from mis-drawn and incorrect structures that can critically affect the quality of computational calculations and the efficiency of experimental results. Learn more about our MAC technology


Purchase compounds from mcule

The high quality mcule database ensures high quality hits for your research projects. We keep our database up-to-date. Stock availability for more than 90% of our products is instantly or daily updated. Our procurement service delivers compounds to almost anywhere in the world quickly and efficiently. No matter how many suppliers you have selected compounds from, we deliver them to your door as a single package. Single website, single contact, single package.

Our goal is to incorporate all purchasable compounds into the mcule database. Please send the name and website of your favourite chemical supplier that you would like to be added to the mcule high quality database.


How to purchase the selected compounds

After signing into your mcule account, paste or upload a list of mcule IDs into our Find Chemicals interface and click on "Search". Then click on the orange "Quote" button, fill out the quote form and submit your quote request. If you have access to Instant Quote, we will provide you with a quote on-the-fly, if not, you can choose Next-Day Quote and we will get back with a quotation in 24-48 hours.

Challenge us! If you have hits from other databases, you can upload them in SMILES, InChI or SDF formats, and see how many of them are purchasable from mcule.

Download or filter by supplier data

If you need more information such as stock availability and supplier names and IDs, subscribe to one of our plans.

Subscribed users can download supplier data for all purchasable compounds including supplier name and ID, catalog name, purity and stock availability. Moreover, you get access to the Product filter that conveniently selects any subset of the mcule database based on your criteria. Use the Product filter to design your own screening library!


Library design tools at mcule.com

Design special libraries, prepare custom subsets of the mcule database by using drug discovery tools at mcule.com. Select compounds online with molecular modeling and cheminformatic tools. Diversity selection, property filtering, similarity and substructure searching, molecular docking, FTrees Visual Similarities and more. Try the Workflow builder now.

Sign up for free


Download our brochure on Mcule Compound Sourcing

Download our Compound Sourcing User Guide

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