How to link to ZINC
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
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
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:
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.
The code for ChEMBL should be:
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.
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
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
In progress, coming soon. Format will be
- in progress *