| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 14th, 2008 | 16 | Yes |
| 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) | 2.16 | 5.56 | -5.78 | 4 | 4 | 0 | 78 | 214.272 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.16 | 5.86 | -25.84 | 5 | 4 | 1 | 79 | 215.28 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.16 | 2.2 | -24.33 | 5 | 4 | 1 | 79 | 215.28 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 7.71e-01 g/l | DrugBank-experimental |
| 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 | 9 | 0.70 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3300 | 0.48 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 700 | 0.54 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 100 | 0.61 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 100 | 0.61 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 3300 | 0.48 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 700 | 0.54 | Functional ≤ 10μM |
