Molecule Details
| InChIKey | VBPPNJCVXGAZDD-PMACEKPBSA-N |
|---|---|
| Compound Name | N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide |
| Canonical SMILES | CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.11 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB03642 |
|---|---|
| Drug Name | N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 19769 CHEMBL286364 ChemSpider: 4449844 PDB: 2CA PubChem:5287468 PubChem:46507279 ZINC: ZINC000003934226
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O60911 | CTSV | Homo sapiens | Human | PF08246 PF00112 | 8.7 | Ki | ChEMBL;BindingDB |
| P07711 | CTSL | Homo sapiens | Human | PF08246 PF00112 | 8.7 | Ki | ChEMBL;BindingDB |
| P43235 | CTSK | Homo sapiens | Human | PF08246 PF00112 | 8.5 | IC50 | ChEMBL;BindingDB |
| P25774 | CTSS | Homo sapiens | Human | PF08246 PF00112 | 8.4 | Ki | ChEMBL;BindingDB |
| P07858 | CTSB | Homo sapiens | Human | PF00112 PF08127 | 6.3 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P43235 | CTSK | Cathepsin K | binder | targets |