Molecule Details
| InChIKey | UPYUBPUDWRHOBW-FBQZJRKBSA-N |
|---|---|
| Compound Name | [(3S)-1,1-dioxothiolan-3-yl] N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate |
| Canonical SMILES | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.12 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P04585 | gag-pol | Human immunodeficiency virus type 1 group M subtype B (isolate HXB2) | Pathogen | PF00540 PF19317 PF00552 PF02022 PF00075 PF00665 PF00077 PF00078 PF06815 PF06817 PF00098 | 7.1 | IC50 | BindingDB |
| Q72874 | pol | Human immunodeficiency virus type 1 | Pathogen | PF00077 | 7.1 | IC50 | ChEMBL |
| Q9YQ12 | protease | Human immunodeficiency virus type 1 | Pathogen | PF00077 | 7.1 | IC50 | ChEMBL |