Comments on: ChemSpider now has links to ChEMBL http://www.chemspider.com/blog/chemspider-now-has-links-to-chembl.html Building Community for Chemists Tue, 21 May 2013 16:16:29 +0000 hourly 1 http://wordpress.org/?v=3.5 By: Egon Willighagen http://www.chemspider.com/blog/chemspider-now-has-links-to-chembl.html/comment-page-1#comment-195274 Egon Willighagen Fri, 08 Oct 2010 08:41:07 +0000 http://www.chemspider.com/blog/?p=2252#comment-195274 Thanx for the elaborate clarification!

]]> By: Jan http://www.chemspider.com/blog/chemspider-now-has-links-to-chembl.html/comment-page-1#comment-195273 Jan Fri, 08 Oct 2010 08:33:45 +0000 http://www.chemspider.com/blog/?p=2252#comment-195273 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.

]]> By: Egon Willighagen http://www.chemspider.com/blog/chemspider-now-has-links-to-chembl.html/comment-page-1#comment-195272 Egon Willighagen Thu, 07 Oct 2010 09:47:32 +0000 http://www.chemspider.com/blog/?p=2252#comment-195272 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… ??

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