Molecule Details
| InChIKey | OKJCHFXBCVXSIZ-AWEZNQCLSA-N |
|---|---|
| Compound Name | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid |
| Canonical SMILES | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.51 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 6.6 | Ki | ChEMBL;BindingDB |
| B0BL08 | dfrA17 | Escherichia coli | Pathogen | PF00186 | 9.0 | Ki | BindingDB |
| P0ABQ4 | folA | Escherichia coli (strain K12) | Pathogen | PF00186 | 9.0 | Ki | ChEMBL |
| C7C2U7 | dfrK | Staphylococcus aureus (strain MRSA ST398 / isolate S0385) | Pathogen | PF00186 | 7.0 | IC50 | BindingDB |
| Q4H3Y3 | dfrG | Staphylococcus aureus | Pathogen | PF00186 | 6.7 | IC50 | BindingDB |
| P13955 | dfrA | Staphylococcus aureus | Pathogen | PF00186 | 6.6 | IC50 | BindingDB |