| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 20 | Yes |
Popular Name: 5-(4-tert-butylphenyl)-6-ethyl-pyrimidine-2,4-diamine 5-(4-tert-butylphenyl)-6-ethyl-p…
None
| 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) | 3.86 | 7.88 | -5.21 | 4 | 4 | 0 | 78 | 270.38 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.86 | 8.18 | -25.86 | 5 | 4 | 1 | 79 | 271.388 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.86 | 4.53 | -24.54 | 5 | 4 | 1 | 79 | 271.388 | 3 | ↓ |
| 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 | 66 | 0.50 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3900 | 0.38 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 600 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 0.6 | 0.65 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 0.6 | 0.65 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 3900 | 0.38 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 600 | 0.44 | Functional ≤ 10μM |
