Molecule Details
| InChIKey | NQHZOWBSMCFILX-UHFFFAOYSA-N |
|---|---|
| Compound Name | 4-[6-[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-1,3-benzodioxol-4-yl]benzoic acid |
| Canonical SMILES | CCc1nc(N)nc(N)c1C#CC(C)c1cc2c(c(-c3ccc(C(=O)O)cc3)c1)OCO2 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.23 |
| Source | BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P0A017 | folA | Staphylococcus aureus | Pathogen | PF00186 | 8.0 | IC50 | BindingDB |
| C7C2U7 | dfrK | Staphylococcus aureus (strain MRSA ST398 / isolate S0385) | Pathogen | PF00186 | 7.4 | IC50 | BindingDB |
| Q4H3Y3 | dfrG | Staphylococcus aureus | Pathogen | PF00186 | 7.1 | IC50 | BindingDB |
| P13955 | dfrA | Staphylococcus aureus | Pathogen | PF00186 | 6.5 | IC50 | BindingDB |