Molecule Details
| InChIKey | CARKQNSZFCLNKM-UHFFFAOYSA-N |
|---|---|
| Compound Name | 3-{[4-(But-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol |
| Canonical SMILES | CC#CCOc1ccc(S(=O)(=O)CCCS)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.0 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
DrugBank Annotations
| DrugBank ID | DB07079 |
|---|---|
| Drug Name | 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 26554 CHEMBL402747 ChemSpider: 22376277 PDB: 440 PubChem:23627203 PubChem:99443550 ZINC: ZINC000024961483
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 8.0 | Ki | ChEMBL;BindingDB |
| P08253 | MMP2 | Homo sapiens | Human | PF00040 PF00045 PF00413 | Clinical | TTD_MultiTarget | TTD_MultiTarget |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | Clinical | TTD_MultiTarget | TTD_MultiTarget |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P78536 | ADAM17 | Disintegrin and metalloproteinase domain-containing protein 17 | binder | targets |