Molecule Details
| InChIKey | AANXPIMDONQTQF-HNNXBMFYSA-N |
|---|---|
| Compound Name | 4-((4-((4-Aminobut-2-ynyl)oxy)phenyl)sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide |
| Canonical SMILES | CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.7 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07121 |
|---|---|
| Drug Name | 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50180995 CHEMBL202839 ChemSpider: 4810225 PDB: 4NH PubChem:6102708 PubChem:99443592 ZINC: ZINC000016051763
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P45452 | MMP13 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.1 | IC50 | ChEMBL;BindingDB |
| Q9ULZ9 | MMP17 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.1 | pIC50 | TTD_MultiTarget |
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 7.2 | IC50 | ChEMBL;BindingDB |
| P03956 | MMP1 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 7.0 | IC50 | ChEMBL;BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 8.1 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P78536 | ADAM17 | Disintegrin and metalloproteinase domain-containing protein 17 | binder | targets |