Molecule Details
| InChIKey | AHYITWBFECTSSJ-CQSZACIVSA-N |
|---|---|
| Compound Name | 4-[3-[(1R)-3-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-1-methyl-prop-2-ynyl]-4-methoxy-phenyl]benzoic acid |
| Canonical SMILES | CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.62 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 6.3 | Ki | ChEMBL;BindingDB |
| B0BL08 | dfrA17 | Escherichia coli | Pathogen | PF00186 | 8.5 | Ki | BindingDB |
| P0ABQ4 | folA | Escherichia coli (strain K12) | Pathogen | PF00186 | 8.5 | Ki | ChEMBL |
| C7C2U7 | dfrK | Staphylococcus aureus (strain MRSA ST398 / isolate S0385) | Pathogen | PF00186 | 7.1 | IC50 | BindingDB |