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 | Dec. 1, 2023 | 41,566,413 |
2D SDF (sdf.gz)
SMILES (smi.gz)
|
9.4 GB
529.0 MB
|
|
| Mcule In Stock | Purchasable Mcule supplier in stock catalogs | Dec. 2, 2023 | 5,869,966 |
2D SDF (sdf.gz)
SMILES (smi.gz)
|
1.3 GB
87.0 MB
|
|
| Mcule Building Blocks | Purchasable Mcule supplier building block catalogs | Dec. 2, 2023 | 4,224,775 |
2D SDF (sdf.gz)
SMILES (smi.gz)
|
593.0 MB
52.0 MB
|
|
| Mcule Known Stock Amounts | Purchasable Mcule supplier in stock catalogs with known stock amount | Dec. 2, 2023 | 5,010,870 |
2D SDF (sdf.gz)
SMILES (smi.gz)
|
1.2 GB
75.0 MB
|
|
| Mcule Virtual | Purchasable Mcule supplier virtual catalogs & ULTIMATE catalogs | Dec. 2, 2023 | 35,457,793 |
2D SDF (sdf.gz)
SMILES (smi.gz)
|
8.1 GB
439.0 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
|
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 Kinase Targeting Library | Compounds showing high molecular similarity to known orthosteric protein kinase binders and their regulatory subunits. | Nov. 30, 2023 | 29,314 |
csv.gz
PDF
PDF flyer
|
3.0 MB
1.0 MB
1.0 MB
|
|
| Mcule Kinase Targeting In stock Library | In stock compounds showing high molecular similarity to known orthosteric protein kinase binders and their regulatory subunits. | Nov. 30, 2023 | 4,502 |
csv.gz
PDF
PDF flyer
|
1.0 MB
1.0 MB
1.0 MB
|
|
| Mcule Bioactivity Library | Phenotypic/Epigenetic/Chemogenomic screening of bioactive compounds with ChEMBL annotations | Nov. 13, 2023 | 11,590 |
PDF flyer
zip
|
1.0 MB
1.0 MB
|
|
| Mcule Bioactivity In stock Library | Phenotypic/Epigenetic/Chemogenomic screening of bioactive in stock compounds with ChEMBL annotations | Nov. 13, 2023 | 10,910 |
PDF flyer
zip
|
1.0 MB
1.0 MB
|
|
| Mcule Fragment Library | Fragments | June 21, 2023 | 300,868 |
PDF flyer
zip
|
1.0 MB
4.0 MB
|
|
| Mcule HTS Library | ‘True Positive’ High Throughput Screening hits | Feb. 15, 2023 | 1,515,857 |
PDF flyer
SMILES (smi.gz)
|
1.0 MB
19.0 MB
|
|
| Mcule Molecular Glue Library | Small molecules with mostly two binding sites, of which one is the E3 binding substructure. | Sept. 19, 2023 | 10,959 |
PDF flyer
SMILES (smi.gz)
|
1.0 MB
1.0 MB
|
|
| Mcule Molecular Glue In stock Library | In stock small molecules with mostly two binding sites, of which one is the E3 binding substructure. | Sept. 19, 2023 | 8,187 |
PDF flyer
SMILES (smi.gz)
|
1.0 MB
1.0 MB
|
|
| Mcule GPCR Targeting Library | Compounds that are annotated with the GPCR receptor subfamilies they potentially target | Aug. 9, 2023 | 3,863,813 |
csv.gz
PDF
PDF flyer
|
258.0 MB
1.0 MB
1.0 MB
|
|
| Mcule GPCR Targeting In stock Library | In stock compounds that are annotated with the GPCR receptor subfamilies they potentially target | Aug. 9, 2023 | 610,284 |
csv.gz
PDF
PDF flyer
|
38.0 MB
1.0 MB
1.0 MB
|
|
| Mcule DEL Compatible BB Library | Building blocks suitable for DNA-encoded library synthesis | July 4, 2023 | 606,794 |
PDF flyer
zip
|
1.0 MB
8.0 MB
|
|
| Mcule DEL Compatible In stock BB Library | In stock building blocks suitable for DNA-encoded library synthesis | July 4, 2023 | 176,177 |
PDF flyer
zip
|
1.0 MB
3.0 MB
|
|
| Mcule CNS Targeting Library | Compounds with favorable CNS MPO and BBB scores | July 18, 2023 | 6,999,559 |
PDF flyer
zip
|
1.0 MB
544.0 MB
|
|
| Mcule Macrocycle Library | Macrocycles | July 24, 2023 | 52,436 |
PDF flyer
SMILES (smi.gz)
|
1.0 MB
1.0 MB
|
|
| Mcule Macrocycle In stock Library | In stock Macrocycles | July 24, 2023 | 50,760 |
PDF flyer
SMILES (smi.gz)
|
1.0 MB
1.0 MB
|
|
| Mcule Functional group Annotated Library | Compounds labeled with the number of specific functional group occurrences | Feb. 15, 2023 | 40,240,580 |
csv.gz
PDF flyer
|
620.0 MB
1.0 MB
|
|
| Mcule Protected Building Block Library | Building blocks possessing one or more protected functions | July 27, 2023 | 4,560,478 |
csv.gz
PDF flyer
|
70.0 MB
1.0 MB
|
|
| Mcule Protected In stock Building Block Library | In stock building blocks possessing one or more protected functions | July 27, 2023 | 641,421 |
csv.gz
PDF flyer
|
12.0 MB
1.0 MB
|
|
| Mcule Covalent Library | Covalent fragments and druglike compounds | Aug. 2, 2023 | 771,709 |
PDF flyer
zip
|
1.0 MB
11.0 MB
|
|
| Mcule Covalent In stock Library | In stock covalent fragments and druglike compounds | Aug. 2, 2023 | 85,025 |
PDF flyer
zip
|
1.0 MB
2.0 MB
|
|
| Mcule Amino acid Library | Amino acids for peptide synthesis | July 27, 2023 | 184,797 |
PDF flyer
zip
|
1.0 MB
3.0 MB
|
|
| Mcule Amino acid In stock Library | In stock amino acids for peptide synthesis | July 27, 2023 | 46,517 |
PDF flyer
zip
|
1.0 MB
1.0 MB
|
|
| Mcule Nucleotide Library | Nucleotide derivatives | Feb. 15, 2023 | 126,079 |
PDF flyer
SMILES (smi.gz)
|
1.0 MB
2.0 MB
|
|
| Mcule "Click" Library | Azide and acetylene building blocks suitable for "click chemistry" | Nov. 29, 2022 | 49,804 |
PDF flyer
zip
|
1.0 MB
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
|
|
| Mcule Chemical Probes Portal subset | Small molecule modulators with 3-4 star in-vitro/in-cell rating on the Chemical Probes Portal | June 22, 2023 | 232 |
csv.gz
PDF flyer
|
1.0 MB
1.0 MB
|
|
| Mcule BindingDB subset | Compounds associated with experimental protein-small molecule interaction data from BindingDB | June 22, 2023 | 65,210 |
csv.gz
PDF flyer
|
3.0 MB
1.0 MB
|
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.
