ZINC26:ChEMBL

This page describes how to search within ChEMBL using ZINC26.

• go to zinc26.docking.org, solve the captcha, and click on the magnifying glass icon for "interactive search"
• draw the molecule or paste the smiles of the molecule you are interested in
• select an affinity threshold that interests you, thus, 1uM, 3uM, 10uM, 30uM. Let's say 30uM in this example.
• now browse to Bioactive / inVitro-30uM /
• in the last field, you can type the name of the target you wish to search. Thus suppose
• the molecule is NCCCc1ccccc1
• and suppose you wish to search 5HT2C_HUMAN.
• thus you type 5HT2C and select 5HT2C_HUMAN
• the system promptly shows the most similar ligands, 30uM or better, from ChEMBL, in decreasing similarity

• now, suppose you are interested in the same, but at 10uM. Simply change to inVitro-10uM and retype the 5HT2C target name.
• you have gone from 57 to 37 ligands.
• now, suppose 3uM is your limit, select inVitro-3uM and type 5HT2C for the target, now, 12 ligands. Notice that the most similar ligand has changed.
• now, suppose 1uM, now only 4. These are the four highest affinity ligands known for 5HT2C_HUMAN in ChEMBL.
• all with a confidence_score of 7.