The design and synthesis of 4-hydroxytamoxifen (4-OHT) derivatives are described. The binding affinities of these compounds toward the orphan estrogen-related receptor gamma and the classical estrogen receptor alpha demonstrate that analogs bearing hydroxyalkyl groups display improved binding selectivity profiles compared with that of 4-OHT. An X-ray crystal structure of one of the designed compounds bound to ERRgamma LBD confirms the molecular basis of the selectivity. ..more
Tested Compounds:
Description:
Title: Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma.
Abstract: The design and synthesis of 4-hydroxytamoxifen (4-OHT) derivatives are described. The binding affinities of these compounds toward the orphan estrogen-related receptor gamma and the classical estrogen receptor alpha demonstrate that analogs bearing hydroxyalkyl groups display improved binding selectivity profiles compared with that of 4-OHT. An X-ray crystal structure of one of the designed compounds bound to ERRgamma LBD confirms the molecular basis of the selectivity.
(PMID: 16307879)
Abstract: The design and synthesis of 4-hydroxytamoxifen (4-OHT) derivatives are described. The binding affinities of these compounds toward the orphan estrogen-related receptor gamma and the classical estrogen receptor alpha demonstrate that analogs bearing hydroxyalkyl groups display improved binding selectivity profiles compared with that of 4-OHT. An X-ray crystal structure of one of the designed compounds bound to ERRgamma LBD confirms the molecular basis of the selectivity.
(PMID: 16307879)
Comment
Putative Target:
ChEMBL Target ID: 22226
Target Type: UNCHECKED
Pref Name: Unchecked
Confidence: Multiple direct protein targets may be assigned
Relationship Type: Direct protein target assigned
ChEMBL Target ID: 22226
Target Type: UNCHECKED
Pref Name: Unchecked
Confidence: Multiple direct protein targets may be assigned
Relationship Type: Direct protein target assigned
Categorized Comment
ChEMBL Assay Type: Binding
ChEMBL Assay Data Source: Scientific Literature
ChEMBL Target ID: 22226
ChEMBL target type: NULL
ChEMBL Assay Data Source: Scientific Literature
ChEMBL Target ID: 22226
ChEMBL target type: NULL
Result Definitions
| TID | Name | Description | Histogram | Type | Unit | |
|---|---|---|---|---|---|---|
| Outcome | The BioAssay activity outcome | Outcome | ||||
| 1 | Ratio IC50 activity comment | Ratio IC50 activity comment | String | |||
| 2 | Ratio IC50 standard flag | Ratio IC50 standard flag |  | Integer | ||
| 3 | Ratio IC50 qualifier | Ratio IC50 qualifier | String | |||
| 4 | Ratio IC50 published value | Ratio IC50 published value | | Float | ||
| 5 | Ratio IC50 standard value | Ratio IC50 standard value | | Float |
Data Table (Concise)
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