Introduction to hERG Central

Tags: hERG, PubChem Compound, PubChem Substance, Structure, Database, Activity

hERGCentral is a resource center for researchers who work on hERG potassium channels or develop therapeutic compounds without side cardiac effects. By acquiring electrophysiological recording of large compound libraries, hERGcentral provides unique resources to facilitate research and drug discovery.  To explore the whole library of over 300,000 compounds, please sign in, or to preview around 2,300 compounds with bioactivities (known drugs) without login. The data can be explored in a number of ways.

Explore by activities

http://www.hergcentral.org/hergexplorer/search/ByActivity
Activities of interests, e.g., IC50 and tail current inhibition, are carefully measured from electrophysiological recording of compound libraries.  To provide insightfulness for your review, for each activity, the data has been presented in a distribution diagram, as is shown below.
 


The left panel lists available activities and enables navigating from one activity to another. The right panel is the distribution diagram and is designed to be interactive in that you can easily select a range within the diagram by dragging the mouse. As soon as a range is selected, the number of compounds whose activities fall into the range will be immediately shown. 

You can then drill down these compounds by a simple click and the data will be listed in a table format, as is shown below.
 

In this table, a brief summary of experimental result for each compound is presented as one “row“ (in fact, an embedded table).  One of handy function is that data can be sorted (ordered) by clicking each column header. You can also flip to next page by clicking paging links.
Starting from this table, you can (1) view the detail result by clicking the trace thumbnail, (2) check out related information by clicking PubChem Compound ID (CID) or Substance ID (SID), or (3) do structure search by clicking the “ ” icon besides each compound.

Explore by PubChem Compound \ Substance IDs

By PubChem CID: http://www.hergcentral.org/HergExplorer/Search/CIDSearch
By PubChem SID: http://www.hergcentral.org/HergExplorer/Search/SIDSearch

Data can be searched with PubChem CID or SID. You may input single ID or multiple IDs at one time.


 

Explore by Chemical Structure


http://www.hergcentral.org/HergExplorer/Search/StructSearch

Chemical structure search is also available.  For now, there are two ways you can input the structure of your interests. The first is to draw the structure with the molecular sketcher tool provided on the website, as is shown in a screenshot below. 
 

The Second way is to input a PubChem CID\SID,  the website will then load the exact molecular structure and presented it in the sketcher. That way you can even modify the molecular structure very easily. The following screenshot presents structure search by specifying a PubChem SID 47193676 (Aspirin).
http://www.hergcentral.org/HergExplorer/Search/StructSearch?pcsid=47193676


  
The search goes over MLPCN full library. For each type of search, we have linked results to structure, high resolution recording traces, detailed protocol and PubChem data.
 Example: http://hergcentral.org/Compound/22867/hERG/76860


Access high-quality automated hERG electrophysiogy profiles for over 300,000 small molecules through our interactive web portal.


Relationships between chemical structure, common physiochemical measurements, and biological activity may be visualized and processed into custom reports.


Use annotated links to explore cross-references with external databases, or the comments and forum section to connect on hERG Central with researchers worldwide.


Summarize your search results in a customized spreadsheet dowload, available in multiple file formats for future reference.