ZINC15:examples
Examples from the paper
From the introduction
1) “What is the nearest metabolite or drug to my compound?”
2) “Which FDA approved drugs are also metabolites?”
3) “Which compounds are in Drugbank but not in ChEMBL Drugstore?”
4) “Which genes have a ligand reported that binds at 10nM concentration or better?"
5) “Which targets do hydroxamic acids bind to?”
6) “Which vendors sell the most biogenic compounds (natural products), and what are those compounds?”
7) “How many primary amines as for sale in preparative quantitites?”
From Results
For instance, to look up the drug aripiprazole by its InChI use
zinc15.docking.org/substances?inchi=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29).
To look it (aripiprazole) up by its InChIkey, use
zinc15.docking.org/substances?inchikey=CEUORZQYGODEFX-UHFFFAOYSA-N
To look up molecules that share the same molecular framework of aripiprazole, use
zinc15.docking.org/substances?inchikey=CEUORZQYGODEFX%
Whereas InChI and InChIkeys are increasingly widely available, an InChI to SMILES translator is available to help facilitate the transition at:
zinc15.docking.org/actions/translate
Actions
Translate
zinc15.docking.org/actions/translate
Nearest Metabolite
zinc15.docking.org/actions/translate
Build dockable library
zinc15.docking.org/actions/build-library
One-step reactions
zinc15.docking.org/actions/reaction
orphan
zinc15.docking.org/substances.txt:smiles,zinc_id,tanimoto_similarity? catalog.purchasable%20gt%209&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5?count=all
Main entry web pages and their variations
Browse all compounds in ZINC
http://zinc15.docking.org/substances
Variant 1: all in-stock compounds, as SMILES
http://zinc15.docking.org/substances.smi/in-stock
Variant 2: all biogenic building blocks sold by Sigma Aldrich, as an Excel spreadsheet
http://zinc15.docking.org/substances.xlsx?catalog.name=sialbb&catalog.np=1
Browse all vendors in ZINC.
http://zinc15.docking.org/catalogs
Variant 1:
http://zinc15.docking.org/catalogs
Variant 2:
http://zinc15.docking.org/catalogs
Browse all genes in ZINC.
http://zinc15.docking.org/catalogs
Variant 1: eukaryotic genes
http://zinc15.docking.org/catalogs?organism.name=Eukaryotic
Variant 2: genes for eukaryotic transporters
http://zinc15.docking.org/catalogs?major_class.name='transporter'&organism.type=E
List options
Wait, what are the available major classes?
http://zinc15.docking.org/majorclasses
And the available organism types?
http://zinc15.docking.org/organisms
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