Are you looking for bioactivity information for small molecules? ChemSpider now provides a direct link to the ChEMBL database from the European Bioinformatics Institute (EBI).

For example, take a look at the record for Fluconazole, an anti-fungal drug, in ChemSpider. If you go to the Associated Data Sources box and select Biological Data you will find the following links:

ChEMBL1

 

 

Clicking on the External ID link associated with ChEMBL will take you to the ChEMBL record.

ChEMBL2

 

 

 

 

The EBI produce both ChEBI (Chemical Entities of Biological Interest) and ChEMBL, a database of approximately 500,000 bioactive compounds. The bioactivities listed are abstracted from the scientific literature and are linked directly to the article.

You could also start your search in ChEMBL and then link back to ChemSpider to find additional information using the Std. InChIKey displayed in the ChEMBL record.

We like to make things easy for our users.

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3 Responses to “ChemSpider now has links to ChEMBL”

  1. Egon Willighagen says:

    Interesting! I understood from the ChEMBL team that their internal ID was being phased out and that ChEBI identifiers should be used… but your above screenshot shows different identifiers for ChEBI and ChEMBL… ??

  2. Jan says:

    Egon – Here is the response from EBI:
    ChEBI had 18,000 compounds before we added 700,000 extra. So, there are some intentional duplicates – i.e. where we have curated assay data for a compound that already exists in ChEBI. So what happens is that ChEMBL gives it a ChEBI ID (above 100,000), because it was curated by one of us, but when you click on the link to ChEBI, it actually takes you to a different ID – an earlier one.

    For example, caffeine has a ChEBI ID of 27732 and a ChEMBL-related ChEBI ID of 116485 so when you are in ChEMBL and you click on ChEBI:116485 you will automatically be taken to ChEBI:27732. Therefore, in ChemSpider if people want just the structural ontology then they can click on ChEBI but if they want the bioassay data then they can click on ChEMBL.

  3. Egon Willighagen says:

    Thanx for the elaborate clarification!

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