2IOK

Human estrogen receptor alpha ligand-binding domain in complex with compound 1D

Summary for 2IOK

• Entry DOI: 10.2210/pdb2iok/pdb
• Related: 2IOG
• Descriptor: Estrogen receptor, N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE (3 entities in total)
• Functional Keywords: nuclear receptor, transcription factor, er-alpha, antagonist, transcription
• Biological source: Homo sapiens (human)
• Cellular location: Isoform 1: Nucleus. Isoform 3: Nucleus: P03372
• Total number of polymer chains: 2
• Total formula weight: 58749.19

Authors

Fitzgerald, P.M.D.,Sharma, N. (deposition date: 2006-10-10, release date: 2007-10-09, Last modification date: 2023-08-30)

Primary citation

Dykstra, K.D.,Guo, L.,Birzin, E.T.,Chan, W.,Yang, Y.T.,Hayes, E.C.,DaSilva, C.A.,Pai, L.-Y.,Mosley, R.T.,Kraker, B.,Fitzgerald, P.M.D.,DiNinno, F.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.
Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha
Bioorg.Med.Chem.Lett., 17:2322-2328, 2007

PubMed Abstract: A novel class of indole ligands for estrogen receptor alpha have been discovered which exhibit potent affinity and high selectivity. Substitution of the bazedoxifene skeleton to the linker present in the HTS lead 1a provided 22b which was found to be 130-fold alpha-selective and acted as an antagonist of estradiol activity in uterine tissue and MCF-7 cancer cells.

PubMed: 17289385
DOI: 10.1016/j.bmcl.2007.01.054

Experimental method

X-RAY DIFFRACTION (2.4 Å)