Resources
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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 | various protonated and tautomerized forms of the molecule in 3D |
targets | UniProt accession codes | 3800 | species-specific molecular targets |
activities | Observed | 220,000 | about individual observations of biological activity of small molecules. |
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.