Molecule Details
| InChIKey | FKAWLXNLHHIHLA-YCBIHMBMSA-N |
|---|---|
| Compound Name | Calyculin A |
| Canonical SMILES | COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 9.05 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB02860 |
|---|---|
| Drug Name | Calyculin A |
| CAS Number | 101932-71-2 |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Categories: Biological Factors Carcinogens Cardiovascular Agents Enzyme Inhibitors Noxae Phosphoprotein Phosphatases, antagonists & inhibitors Toxic Actions Toxins, Biological Vasoconstrictor Agents
Cross-references: BindingDB: 50110681 CHEMBL430266 ChemSpider: 4470862 C05370 PDB: CYU PubChem:5311365 PubChem:46506773 Wikipedia: Calyculin
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q15172 | PPP2R5A | Homo sapiens | Human | PF01603 | 9.9 | IC50 | ChEMBL;BindingDB |
| P67775 | PPP2CA | Homo sapiens | Human | PF00149 | 9.6 | IC50 | ChEMBL |
| P18031 | PTPN1 | Homo sapiens | Human | PF00102 | 9.3 | IC50 | ChEMBL;BindingDB |
| P36873 | PPP1CC | Homo sapiens | Human | PF00149 PF16891 | 9.0 | IC50 | ChEMBL;BindingDB |
| P53041 | PPP5C | Homo sapiens | Human | PF00149 PF08321 PF00515 | 8.5 | IC50 | ChEMBL;BindingDB |
| O00743 | PPP6C | Homo sapiens | Human | PF00149 | 8.0 | IC50 | ChEMBL;BindingDB |