ZINC:Command language

You can control ZINC-12 remotely by hand writing URLs. This document is a guide to how to use them.

Quick Search Bar

We interpret the text in the quick search bar in the following order. Wildcards are supported

1) If it is a number, interpret as a ZINC ID. To force this behavior, prefix with zinc:

e.g. zinc:32768 and 32768 and 32768+55535+7   and  3933993*   ; are all supported

2) If it is of the form number-number-number, interpret as a CAS number. For force this behavior, prefix with cas:

e.g. cas:5-6-10 and 6-54-2  and 3-5-6+3-4-2     ; are all supported

3) If it is a valid SMILES, interpret as "90% similar to". To force this behavior, prefix with smiles: 3a) Optionally after SMILES (SMARTS) add identical, exact, substructure, 80% or 0.8 (or any value) for corresponding searches.

e.g. smiles:O=C1CCN1 substructure     and    smiles:O=C1CCN1 77%     and   C1CCNCC1 exact     ; are all supported

4) Attempt to interpret as name of molecule. To force this behavior, prefix with name: or drug:

e.g.  drug:cetirizine     and    drug:*pram   and    ibuprofen    ; are all supported

5) Attempt to interpret as target name. Uniprot and SwissProt codes as well as target names are supported. To force this behavior, prefix with target:

e.g. target:5ht1a*       and      hdac*        and   DRD2_HUMAN    and Q2LFS1    ; are all supported

6) Attempt to interpret as catalog name. To force this behavior, prefix with catalog:

e.g. ChemBridge    and catalog:Enamine  ;  are all supported

6a) Attempt to interpret as vendor code, optionally prefixed with vendor name. Thus

e.g. ChemBridge T12345     and Enamine 194394*    and    vendor 12345 ; are all supported. In the last case, any compound called 12345 by any vendor.

Structure

structure[similarity]=n where 0<=n<=1
structure[smiles]=smiles
structure[smiles]=name

Example:

http://zinc12.docking.org/search/results.php?structure[smiles]=cetirizine&structure[similarity]=1.0

Vendor

catalog[purchasability][]=n where 0=not for sale, 1=0-2 week delivery, 2=6-10 week delivery, 4=expensive

Annotation

annotation[swiss_prot]=Q9R297
annotation[uniprot]=HRH1_HUMAN

Prediction

prediction[swiss_prot]=Q9R297
prediction[uniprot]=HRH1_HUMAN

Reports, Formats, Filters

page[format]=X where X = sdf, mol2, smi, Flexibase
page[filter]=X where X= usual, single, metal, all, ref, mid, hi, lo