Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2024, 347, 140671.
Compound
| ID: | t994 | |
|---|---|---|
| Name: | C.I. Acid Blue 22 | |
| Description: | ||
| Labels: | ||
| CAS: | 28631-66-5 | |
| InChi Code: | InChI=1S/C32H27N3O9S3/c1-20-18-23(6-16-29(20)33)32(21-2-7-24(8-3-21)34-25-11-13-27(14-12-25)45(36,37)38)22-4-9-26(10-5-22)35-30-17-15-28(46(39,40)41)19-31(30)47(42,43)44/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-22-,35-26+ |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.agonists: Model for ER activity on agonists pathway (Test set) |
er_ant: Activity in ER antagonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| antagonist |
Tab3.antagonists: Model for ER activity on antagonists pathway (Test set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Test set) |