How to link to ZINC

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How to link to ZINC.

This is how to link to ZINC from other websites.

By ZINC ID

For example, to link to 16610261, use the URL


By ChEMBL (or other catalog or vendor) ID

http://zinc.docking.org/results?page.format=zinc&filter.purchasable=purchasable&zinc.id=$ZINC_ID

ZINC_ID can be one or more ZINC ID numbers separated by white-space. e.g.

wget -qO- http://zinc.docking.org/results?page.format=zinc&filter.purchasable=purchasable&zinc.id=53
http://zinc.docking.org/catalogs/chembl12/$CHEMBLID.zinc?filter.purchasability=purchasable

CHEMBLID can be a single chembl code. e.g: To check if the ChEMBL ID "CHEMBL25" (One of two codes for Aspirin) is purchasable you would request the following URL:

http://zinc.docking.org/catalogs/chembl12/CHEMBL25.zinc?filter.purchasability=purchasable

This will return a text file with an integer (53) corresponding to the same ZINC compound. There may be more than one compound if the ChEMBL annotation is shared between multiple ZINC Substances in which case multiple IDs will be returned, each on it's own line.

Dynamic link on the fly - Javascript - how to include in your page

The code for ChEMBL should be:

<script type="text/javascript" src="http://zinc.docking.org/js/embed.js"></script>
<script type="text/javascript">
window.zinc.embed(
  'zinc-link',                      // Embed in the item with id "zinc-link"
  {
    "filter.purchasability": "purchasable",
    "catalog.name": "chembl13",
    "catalog.code": "CHEMBL25"      // CHANGE THIS LINE TO APPROPRIATE CHEMBL ID
  }, 
  true                              // Hide on no match
                                    // Optional 4th argument will override the 
                                    // default ZINC logo for one of the designer's
                                    // choice.
);
</script>

By SMILES

For example, to link to benzene, c1ccccc1, use the URL

Some molecules require URL encoding if they use =, (, ) @, [, ], +, #, \, *, ., ,

The translation is as follows: @ = %40, \ = %5c, [ = %5b, ] = %5d, # = %23, ( = %28, ) = %29, * = %2a, + = %2b, , = %2c

These are all standard hexadecimal encoding of characters that have special meaning in a URL and must be encoded to be transmitted to ZINC.

By InChI

We currently do not support InChI, but we are working on it.

By CAS #

For example, benzene, with CAS number 71-43-2, can be looked up as follows:

To get benzene in SMILES format, use http://zinc.docking.org/cas/71-43-2.smi

By Vendor / Vendor code

By Name

For example, to find Delta-9-THC, use: http://zinc.docking.org/synonym/delta-9-thc

To get this molecule in SDF format, use: http://zinc.docking.org/synonym/delta-9-thc.sdf


By Ring

In progress, coming soon. Format will be

http://zinc.docking.org/find/ring:indole


  • in progress *

By Target

http://zinc.docking.org/results/combination?filter.purchasability=purchasable&annotation.name=HCN2_MOUSE


By SwissProt

http://zinc.docking.org/results/combination?filter.purchasability=purchasable&annotation.name=HCN2_MOUSE

By UniProt

http://zinc.docking.org/results/combination?filter.purchasability=purchasable&annotation.name=HCN2_MOUSE


By Target Name