3OMQ

Fragment-Based Design of novel Estrogen Receptor Ligands

Summary for 3OMQ

• Entry DOI: 10.2210/pdb3omq/pdb
• Related: 3OLM 3OLS 3OMO 3OMP
• Descriptor: Estrogen receptor beta, Nuclear receptor coactivator 1, 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol, ... (4 entities in total)
• Functional Keywords: steroid binding, protein binding
• Biological source: Homo sapiens (human); More
• Cellular location: Nucleus: Q92731; Nucleus (By similarity): Q15788
• Total number of polymer chains: 4
• Total formula weight: 59249.86

Authors

Moecklinghoff, S.,van Otterlo, W.A.,Rose, R.,Fuchs, S.,Dominguez Seoane, M.,Waldmann, H.,Ottmann, C.,Brunsveld, L. (deposition date: 2010-08-27, release date: 2011-03-16, Last modification date: 2024-02-21)

Primary citation

van Otterlo, W.A.,Rose, R.,Fuchs, S.,Zimmermann, T.J.,Dominguez Seoane, M.,Waldmann, H.,Ottmann, C.,Brunsveld, L.
Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach.
J.Med.Chem., 54:2005-2011, 2011

PubMed Abstract: A library of small tetrahydroisoquinoline ligands, previously identified via structure- and chemistry-based hierarchical organization of library scaffolds in tree-like arrangements, has been generated as novel estrogen receptor agonistic fragments via traditional medicinal chemistry exploration. The approach described has allowed for the rapid evaluation of a structure-activity relationship of the ligands concerning estrogen receptor affinity and estrogen receptor β subtype selectivity. The structural biological insights obtained from the fragments aid the understanding of larger analogues and constitute attractive starting points for further optimization.

PubMed: 21381753
DOI: 10.1021/jm1011116

Experimental method

X-RAY DIFFRACTION (1.97 Å)