Molecule Details
| InChIKey | CGBDAHCDSVOMCF-FYZVQMPESA-N |
|---|---|
| Compound Name | 3-(((3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl)methyl)-N-methylbenzamide |
| Canonical SMILES | CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 2 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.54 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB03076 |
|---|---|
| Drug Name | 3-[[(3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 335 CHEMBL357057 ChemSpider: 393304 PDB: NM1 PubChem:445754 PubChem:46509182 ZINC: ZINC000003833854
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 | 8.0 | Ki | BindingDB |
| Q72874 | pol | Human immunodeficiency virus type 1 | Pathogen | PF00077 | 7.1 | Kd | ChEMBL |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P03366 | gag-pol | Gag-Pol polyprotein | binder | targets |