Molecule Details
| InChIKey | JTJBRKLISQICDU-DEOSSOPVSA-N |
|---|---|
| Compound Name | 2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid |
| Canonical SMILES | C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.53 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04088 |
|---|---|
| Drug Name | 2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50131545 CHEMBL325029 ChemSpider: 8480767 PDB: 418 PubChem:10305301 PubChem:46506877 Therapeutic Targets Database: DNC000977 ZINC: ZINC000027090034
Target Activities (3)
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P18031 | PTPN1 | Tyrosine-protein phosphatase non-receptor type 1 | binder | targets |