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PubChem was released in 2004 as a component of the
Molecular Libraries Program (MLP) of the NIH. As of November 2015, PubChem contains more than 150 million depositor-provided substance descriptions, 60 million unique chemical structures, and 225 million biological activity test results (from over 1
308:
As of August 2018, PubChem contains 247.3 million substance descriptions, 96.5 million unique chemical structures, contributed by 629 data sources from 40 countries. It also contains 237 million bioactivity test results from 1.25 million biological assays, covering >10,000 target protein
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As of 2020, with data integration from over 100 new sources, PubChem contains more than 293 million depositor-provided substance descriptions, 111 million unique chemical structures, and 271 million bioactivity data points from 1.2 million biological assays experiments.
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In the text search form the database fields can be searched by adding the field name in square brackets to the search term. A numeric range is represented by two numbers separated by a colon. The search terms and field names are case-insensitive. Parentheses and the
394:
Each hit provides information about synonyms, chemical properties, chemical structure including SMILES and InChI strings, bioactivity, and links to structurally related compounds and other NCBI databases like
1094:
Kim, Sunghwan; Chen, Jie; Cheng, Tiejun; Gindulyte, Asta; He, Jia; He, Siqian; Li, Qingliang; Shoemaker, Benjamin A; Thiessen, Paul A; Yu, Bo; Zaslavsky, Leonid; Zhang, Jian; Bolton, Evan E (8 January 2021).
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million assay experiments performed on more than 2 million small-molecules covering almost 10,000 unique protein target sequences that correspond to more than 5,000 genes). It also contains
292:. PubChem contains multiple substance descriptions and small molecules with fewer than 100 atoms and 1,000 bonds. More than 80 database vendors contribute to the growing PubChem database.
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Kim, Sunghwan; Thiessen, Paul A.; Cheng, Tiejun; Yu, Bo; Shoemaker, Benjamin A.; Wang, Jiyao; Bolton, Evan E.; Wang, Yanli; Bryant, Stephen H. (2016).
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Substances, 293 million entries (up from 236 million entries in 2017 and 163 million in Sept. 2014), contains also mixtures,
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PubChem consists of three dynamically growing primary databases. As of 5 November 2020 (number of BioAssays is unchanged):
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Compounds, 111 million entries (up from 94 million entries in 2017), contains pure and characterized chemical compounds.
1276:
Cheng T (Nov 2007). "Computation of octanol-water partition coefficients by guiding an additive model with knowledge".
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Searching the databases is possible for a broad range of properties including chemical structure, name fragments,
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Kim, Sunghwan; Thiessen, Paul A.; Cheng, Tiejun; Zhang, Jian; Gindulyte, Asta; Bolton, Evan E. (9 August 2019).
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CAS Common
Chemistry - run by the American Chemical Society
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support that allows the import and export of all common
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results from 1.25 million (up from 6,000 in Sept. 2014)
305:(RNAi) screening assays that target over 15,000 genes.
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PubChem - run by the
National Institute of Health, USA
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1003:. USA: National Center for Biotechnology Information.
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913:(NCBI) - run by the National Institute of Health, USA
1257:. USA: National Center for Biotechnology Information
1231:. USA: National Center for Biotechnology Information
1205:. USA: National Center for Biotechnology Information
1179:. USA: National Center for Biotechnology Information
1153:. USA: National Center for Biotechnology Information
49:. Unsourced material may be challenged and removed.
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284:(NIH). PubChem can be accessed for free through a
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901:- run by the University of California, San Diego
1199:"all[filt] - PubChem Substance Results"
1173:"all[filt] - PubChem Substance Results"
1251:"all[filt] - PubChem BioAssay Results"
1225:"all[filt] - PubChem BioAssay Results"
1147:"all[filt] - PubChem Compound Results"
925:- run by the National Institute of Health, USA
919:- run by the National Institute of Health, USA
911:National Center for Biotechnology Information
892:- run by India's National Chemical Laboratory
274:National Center for Biotechnology Information
1279:Journal of Chemical Information and Modeling
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874:- run by UK's Royal Society of Chemistry
439:Identification number in current database
109:Learn how and when to remove this message
862:- run by North Carolina State University
391:to search for structures and fragments.
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347:programs with several million values.
280:, which is part of the United States
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47:adding citations to reliable sources
18:
860:Comparative Toxicogenomics Database
13:
1069:"Search Results for all compounds"
880:- run by the University of Alberta
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272:. The system is maintained by the
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620:International Chemical Identifier
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375:PubChem contains its own online
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336:and uncharacterized substances.
34:needs additional citations for
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282:National Institutes of Health
268:and their activities against
144:Chemicals and their bioassays
16:Chemical information database
997:"PubChem Source Information"
577:MeSH pharmacological actions
351:
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278:National Library of Medicine
7:
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722:Undefined chiral atom count
276:(NCBI), a component of the
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1020:Journal of Cheminformatics
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372:donor and acceptor count.
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430:Identification numbers
389:chemical file formats
1367:Biological databases
772:Rotatable bond count
587:Substance properties
417:0:500 0:5 0:10 -5:5
43:improve this article
1255:The PubChem Project
1229:The PubChem Project
1203:The PubChem Project
1177:The PubChem Project
1151:The PubChem Project
1114:10.1093/nar/gkaa971
1107:(D1): D1388–D1395.
1001:The PubChem Project
795:Compound properties
541:Source release date
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1327:has a profile for
658:Non-Hydrogen atoms
596:Substance synonyms
488:Any database field
286:web user interface
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32:This article
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215:Download URL
105:
99:January 2009
96:
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41:Please help
36:verification
33:
555:(MeSH) term
530:Source name
341:bioactivity
309:sequences.
226:Web service
141:Description
1356:Categories
1235:28 January
1183:28 January
1074:28 January
932:References
872:ChemSpider
700:atom count
607:IUPAC name
339:BioAssay,
69:newspapers
1332:(Q278487)
1261:7 January
1209:7 January
1157:7 January
957:(1): 56.
899:BindingDB
410:Example (
352:Searching
334:complexes
317:Databases
266:molecules
150:Organisms
58:"PubChem"
1330:PubChem
1300:17985865
1133:33151290
1052:27293485
983:31399858
890:Moltable
878:DrugBank
846:See also
759:Tautomer
330:extracts
263:chemical
259:database
232:PUG-View
184:15879180
1325:Scholia
1124:7778930
1043:4901473
974:6688265
923:GenBank
905:SCRIPDB
670:Isotope
622:(InChI)
498:Comment
479:General
296:History
255:PubChem
244:License
200:pubchem
195:Website
159:Contact
136:Content
122:PubChem
83:scholar
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1131:
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917:Entrez
866:ChEMBL
698:Chiral
683:Total
397:PubMed
381:SMILES
368:, and
190:Access
182:
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884:IUPAC
784:XLogP
764:, ,
761:count
689:, ,
672:count
637:, ,
544:, ,
533:, ,
385:InChI
379:with
366:XLogP
257:is a
202:.ncbi
90:JSTOR
76:books
1296:PMID
1263:2011
1237:2016
1211:2011
1185:2016
1159:2011
1129:PMID
1076:2016
1048:PMID
979:PMID
208:.gov
206:.nih
204:.nlm
180:PMID
170:NCBI
62:news
1288:doi
1119:PMC
1109:doi
1038:PMC
1028:doi
969:PMC
959:doi
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261:of
228:URL
219:FTP
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