Molecule Details
| InChIKey | JORVRJNILJXMMG-OLNQLETPSA-N |
|---|---|
| Compound Name | Brecanavir |
| Canonical SMILES | Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 2 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 13.16 |
| Source | BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04887 |
|---|---|
| Drug Name | Brecanavir |
| CAS Number | 313682-08-5 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Brecanavir (VX-385) an orally active aspartic protease inhibitor (PI), under investigation by Vertex and GlaxoSmithKline for the treatment of HIV. In July 2006, Vertex indicated that it expected GSK to initiate phase III trials of the drug in 2007. In December of 2006 GSK announced a decision to dis... |
Categories: Acids, Acyclic Dioxoles Heterocyclic Compounds, Fused-Ring
Cross-references: BindingDB: 4685 CHEMBL206031 ChemSpider: 4675192 D03253 PDB: 385 PubChem:5743186 PubChem:175426890 Wikipedia: Brecanavir ZINC: ZINC000003994828
Target Activities (2)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P12497 | gag-pol | Human immunodeficiency virus type 1 group M subtype B (isolate NY5) | Pathogen | PF00540 PF19317 PF00552 PF02022 PF00075 PF00665 PF00077 PF00078 PF06815 PF06817 PF00098 | 13.8 | Ki | BindingDB |
| Q9YQ12 | protease | Human immunodeficiency virus type 1 | Pathogen | PF00077 | 12.5 | Ki | BindingDB |