Resources: Difference between revisions

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| targets || UniProt accession codes|| 3800 || a) Information about targets by uniprot code in ZINC as a text file [http://zinc15.docking.org/targets.txt]<br />b) Information about the FTO_HUMAN gene. [http://zinc15.docking.org/targets/FTO_HUMAN.txt] <br />c) Substances annotated to bind FTO_HUMAN [http://zinc15.docking.org/targets/FTO_HUMAN/substances/]
| targets || UniProt accession codes|| 3800 || a) Information about targets by uniprot code in ZINC as a text file [http://zinc15.docking.org/targets.txt]<br />b) Information about the FTO_HUMAN gene. [http://zinc15.docking.org/targets/FTO_HUMAN.txt] <br />c) Substances annotated to bind FTO_HUMAN [http://zinc15.docking.org/targets/FTO_HUMAN/substances/]
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| activities || Observed  || 220,000 || about individual observations of biological activity of small molecules.
| activities || Observed  || 220,000 ||a) Individual data points of compound-target associations [http://zinc15.docking.org/activities]<br />b) The individual activites are not exposed in a way you can see.<br />c) All activities better than 1 nM [http://zinc15.docking.org/activities/subsets/1nM/]
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| clusterreps || Cluster representatives || 3900 || about chemical diversity of ligands for genes
| clusterreps || Cluster representatives || 3900 || about chemical diversity of ligands for genes

Revision as of 22:26, 6 July 2015

A resource is the type of thing you are asking for (substance, catalog, gene, etc). Resources are written as plurals in the URL, indicating that the result is always a selection from among them. Each ZINC URL may specify only one resource. The URL syntax here covers both the web pages and the API. We currently support the following resources:

Resource Is a set of Approximate
Number
Example use of this resource when the answer to your question is:
a) a list of these things
b) one of these things, or
c) things derived from a single one of these things.
substances molecules 200,000,000 a) purchasable compounds [1]
b) ZINC ID 53 [2]
c) All genes hit by compound ZINC597013 [3]
catalogs vendor and annotated catalogs 400 a) catalogs whose members are biogenic (but see also endogenous, metabolite) [4]
b) The ChEMBL20 catalog [5]
c) Items in the DrugBank FDA catalogs [6] Interestingly, this shows clearly when a DrugBank ID has been expanded into multiple ZINC IDs.
genes UniProt Gene Symbols 2800 a) All Class A GPCR genes [7]
b) The BTK gene [8]
c) SEA Predicted ligands for 5-HT2A [9]
catitems What they are called in the source catalog 1 billion a) All molecules where the original supplier code begins with B1234 [10]
b) N.B. There is no unique key for supplier codes, so you cannot necessairily select one.
The purpose of the catitem code allows you to write queries that originate in another catalog
Items in the HMDB database, where the catalog code starts with HMDB1 and the gene it is active against starts with ADR. [11]
Compounds sold by Frontier, beginning with B123 and containing a pyridine ring. [12]
protomers 3D representations 6 million and growing a) Molecules with a charge of minus 2 at pH 7.4. [13]
b) One individual representation in 3D SDF format [14]
c) Catalogs that this molecule can be found in [15]
targets UniProt accession codes 3800 a) Information about targets by uniprot code in ZINC as a text file [16]
b) Information about the FTO_HUMAN gene. [17]
c) Substances annotated to bind FTO_HUMAN [18]
activities Observed 220,000 a) Individual data points of compound-target associations [19]
b) The individual activites are not exposed in a way you can see.
c) All activities better than 1 nM [20]
clusterreps Cluster representatives 3900 about chemical diversity of ligands for genes
clusters Clustered compounds by gene 220,000 about compounds for genes organized by chemotype.
majorclasses asdf asdf 15 asdfasfd sadf
subclasses asdf asdf 44 asdfasfd sadf
organisms asdf asdf 5 asdfasfd sadf
tools asdf asdf 10,000 Reserved for future use
ecfp4s lala 100,000,000 fingerprints
predictions SEA predictions 1 billion sea
atccodes atc codes 1500 atccodes
generelations gene_relations 250,000 gene_relations
observations obs 280,000 obs

Historical note: In ZINC 12, the reference-table was always substances, and thus the result of any query was always a set of molecules. A few reports such as vendor and target listings were available via the webpages, but were not supported by the API. This is a substantial change that appeared first in ZINC 15.