Molecule Details
| InChIKey | GPFRMIHXGMVMGF-BZSNNMDCSA-N |
|---|---|
| Compound Name | (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta(c)chromen-8-ol |
| Canonical SMILES | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.8 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07036 |
|---|---|
| Drug Name | (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 19990 CHEMBL236720 ChemSpider: 24682221 PDB: 3AS PubChem:16758226 PubChem:99443507 ZINC: ZINC000014972457
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 9.3 | pIC50 | TTD_MultiTarget |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 9.3 | Ki | ChEMBL;BindingDB |
| P03372 | ESR1 | Homo sapiens | Human | PF12743 PF00104 PF02159 PF00105 | 7.4 | Ki | ChEMBL;BindingDB |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 9.3 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| Q92731 | ESR2 | Estrogen receptor beta | binder | targets |