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PubChem Compound specifications


Unique identifier OMICS_20151
Name PubChem Compound
Alternative name PubChem3D
Restrictions to use None
Community driven No
Data access File download, Browse
User data submission Not allowed
Maintained Yes


  • person_outline Evan E. Bolton

Publications for PubChem Compound

PubChem Compound citations


Neurobehavioral Effects of Cephalosporins: Assessment of Locomotors Activity, Motor and Sensory Development in Zebrafish

Front Pharmacol
PMCID: 5840155
PMID: 29551974
DOI: 10.3389/fphar.2018.00160

[…] eavy atoms of the protein. GAD2 and GRM1A proteins were defined as a total receptor using DS 4.0. For ligand preparation, the structures of CTX, CMX, impurity A, CPO, and CPM were downloaded from the PubChem Compound Database. From the receptor–ligand interaction section of DS 4.0, CDOCKER protocol was chosen to conduct the docking studies. The docking was performed with a simulated annealing meth […]


Proscillaridin A Promotes Oxidative Stress and ER Stress, Inhibits STAT3 Activation, and Induces Apoptosis in A549 Lung Adenocarcinoma Cells

PMCID: 5821950
PMID: 29576846
DOI: 10.1155/2018/3853409
call_split See protocol

[…] The three-dimensional structure of STAT3 (PDB code: 1BG1) was obtained from the PDB database (Protein Data Bank;, and the proscillaridin A structure was adopted from the PubChem Compound database ( Before docking simulations, the crystallographic water molecules were removed and the missing hydrogen atoms were added onto STAT3 […]


α Glucosidase and Protein Tyrosine Phosphatase 1B Inhibitory Activity of Plastoquinones from Marine Brown Alga Sargassum serratifolium

Mar Drugs
PMCID: 5742828
PMID: 29194348
DOI: 10.3390/md15120368
call_split See protocol

[…] itor 3-({5-[(N-acetyl-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]-1-naphthyl}-l-alanyl)amino]pentyl}oxy)-2-naphthoic acid (compound 23) were obtained from the RCSB Protein Data Bank website [] and PubChem Compound (NCBI) with a compound CID of 447410, respectively. In contrast, the structure of α-glucosidase, with its catalytic ligand α-d-glucose (PDB ID: 3A4A) and the structure of acarbose and […]


Knowledge graph prediction of unknown adverse drug reactions and validation in electronic health records

Sci Rep
PMCID: 5703951
PMID: 29180758
DOI: 10.1038/s41598-017-16674-x

[…] Adverse drug reactions and indications extracted from drug package inserts were retrieved from SIDER ( on 09/06/2016. Drugs were matched between datasets using PubChem compound identifiers. Target proteins were identified using Uniprot identifiers, indications and adverse drug reactions were identified using Unified Medical Language System (UMLS) terms. The […]


Active phytochemicals of Pueraria tuberosa for DPP IV inhibition: in silico and experimental approach

PMCID: 5697100
PMID: 29201861
DOI: 10.1186/s40200-017-0328-0
call_split See protocol

[…] erin, 4-methoxypuerarin, Stigmasterol, Anthocyanins, Genistin, Hydroxytuberosone, Tectoridin, β-sitosterol, Biochanin A, Biochanin B, Quercetin, Genistein, and Daidzein) from PTWE were retrieved from PubChem compound database ( and converted into 3D structure using Discovery Studio 3.0 []. The protein receptor model was prepared by optimizing protein model geometry […]


Predicted molecular targets and pathways for germacrone, curdione, and furanodiene in the treatment of breast cancer using a bioinformatics approach

Sci Rep
PMCID: 5686110
PMID: 29138518
DOI: 10.1038/s41598-017-15812-9

[…] A schematic of the entire analysis process is shown in Fig. . We first compared the biological characteristics of germacrone, curdione, and furanodiene using the PubChem Compound Database. We then used the PubChem_CID of germacrone, curdione, and furanodiene to analyze their function with BATMAN-TCM and identified potential genes/proteins and pathways involved […]


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PubChem Compound institution(s)
National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, USA
PubChem Compound funding source(s)
Supported in part by Intramural Research Program of the National Library of Medicine, National Institutes of Health.

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