| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 31 | Yes |
Popular Name: 5-[(3,4-dibenzyloxyphenyl)methyl]pyrimidine-2,4-diamine 5-[(3,4-dibenzyloxyphenyl)methyl…
| 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) | 4.20 | 12.42 | -13.65 | 4 | 6 | 0 | 96 | 412.493 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.20 | 12.72 | -41.03 | 5 | 6 | 1 | 98 | 413.501 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.20 | 9.01 | -39.88 | 5 | 6 | 1 | 98 | 413.501 | 8 | ↓ |
| 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 | 60 | 0.33 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8130 | 0.23 | Functional ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 3100 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 1.7 | 0.40 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 1.7 | 0.40 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 110 | 0.31 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 3000 | 0.25 | Functional ≤ 10μM |
