PubChem in ChEMBL
question
I am trying to find which PubChem BioAssay corresponds to CHEMBL1614364.
https://www.ebi.ac.uk/chembl/assay/inspect/CHEMBL1614364
I couldn't figure it out. When I typed the name of the project into pubchem bioassay, about 6 AIDs came up, but none of them appeared to correspond to CHEMBL1614364.
I am just confused. Can you help me understand how to figure out where in PubChem BioAssay the CHEMBL1614364 data come from?
answer
This has come directly from PubChem.
One of the compounds from this assay is:
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL2007021
and if you click on the PubChem link at the bottom of the page and then scroll down the PubChem page, you will see the assay it relates to.
Also, if you search for "qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ", you will get four AIDs that relate to this. We then take a selection of this data, as per this blog post:
http://chembl.blogspot.co.uk/2011/09/integration-of-filtered-set-of-pubchem.html
An example of how to find this data:
Go to: https://www.ebi.ac.uk/chembl/assay/inspect/CHEMBL1614364
click on the grey box to the lower right hand side of 'Compound Summaries' and choose 'Display All Records'.
Then in the list of compounds, you can choose one, for example:
https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1332607
and then scroll to the bottom and click on one of the PubChem links:
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=26719829
In this page, you can scroll to the 'Biological test Results' and you will see the data in there
I hope that this helps, but let me know if it did not.