| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 26 | Yes |
Popular Name: 5-[(4-benzyloxy-3-ethoxy-phenyl)methyl]pyrimidine-2,4-diamine 5-[(4-benzyloxy-3-ethoxy-phenyl)…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.98 | 9.39 | -12.57 | 4 | 6 | 0 | 96 | 350.422 | 7 | ↓ |
| Mid Mid (pH 6-8) | 2.98 | 9.69 | -40.05 | 5 | 6 | 1 | 98 | 351.43 | 7 | ↓ |
| Mid Mid (pH 6-8) | 2.98 | 5.98 | -38.27 | 5 | 6 | 1 | 98 | 351.43 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.43 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 80 | 0.38 | Functional ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 500 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 0.8 | 0.49 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 0.8 | 0.49 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 120 | 0.37 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 0.1 | 0.54 | Functional ≤ 10μM |
