Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds
The β2-adrenergic receptor (β2AR) is a G protein-coupled receptor (GPCR) and a well-explored target. Here, we report the discovery of 13 ligands, ten of which are novel, of this particular GPCR. They have been identified by similarity- and substructure-based searches using multiple ligands, which we...
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| Format: | Article |
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American Chemical Society
2017
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| Online Access: | https://eprints.nottingham.ac.uk/42190/ |
| _version_ | 1848796440566956032 |
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| author | Schmidt, Denis Gunera, Jakub Baker, Jillian G. Kolb, Peter |
| author_facet | Schmidt, Denis Gunera, Jakub Baker, Jillian G. Kolb, Peter |
| author_sort | Schmidt, Denis |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | The β2-adrenergic receptor (β2AR) is a G protein-coupled receptor (GPCR) and a well-explored target. Here, we report the discovery of 13 ligands, ten of which are novel, of this particular GPCR. They have been identified by similarity- and substructure-based searches using multiple ligands, which were described in an earlier study, as starting points. Of note, two of the molecules used as queries here distinguish themselves from other β2AR antagonists by their unique scaffold. The molecules described in this work allow us to explore the ligand space around the previously reported molecules in greater detail, leading to insights into their structure−activity relationship. We also report experimental binding and selectivity data and putative binding modes for the novel molecules. |
| first_indexed | 2025-11-14T19:48:01Z |
| format | Article |
| id | nottingham-42190 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:48:01Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-421902020-05-04T18:39:15Z https://eprints.nottingham.ac.uk/42190/ Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds Schmidt, Denis Gunera, Jakub Baker, Jillian G. Kolb, Peter The β2-adrenergic receptor (β2AR) is a G protein-coupled receptor (GPCR) and a well-explored target. Here, we report the discovery of 13 ligands, ten of which are novel, of this particular GPCR. They have been identified by similarity- and substructure-based searches using multiple ligands, which were described in an earlier study, as starting points. Of note, two of the molecules used as queries here distinguish themselves from other β2AR antagonists by their unique scaffold. The molecules described in this work allow us to explore the ligand space around the previously reported molecules in greater detail, leading to insights into their structure−activity relationship. We also report experimental binding and selectivity data and putative binding modes for the novel molecules. American Chemical Society 2017-03-27 Article PeerReviewed Schmidt, Denis, Gunera, Jakub, Baker, Jillian G. and Kolb, Peter (2017) Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds. ACS Medicinal Chemistry Letters . ISSN 1948-5875 Docking; SAR-by-catalog; Similarity searches; β2-adrenergic receptor http://pubs.acs.org/doi/abs/10.1021/acsmedchemlett.6b00363 doi:10.1021/acsmedchemlett.6b00363 doi:10.1021/acsmedchemlett.6b00363 |
| spellingShingle | Docking; SAR-by-catalog; Similarity searches; β2-adrenergic receptor Schmidt, Denis Gunera, Jakub Baker, Jillian G. Kolb, Peter Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds |
| title | Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds |
| title_full | Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds |
| title_fullStr | Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds |
| title_full_unstemmed | Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds |
| title_short | Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds |
| title_sort | similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds |
| topic | Docking; SAR-by-catalog; Similarity searches; β2-adrenergic receptor |
| url | https://eprints.nottingham.ac.uk/42190/ https://eprints.nottingham.ac.uk/42190/ https://eprints.nottingham.ac.uk/42190/ |