| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 25 | Yes |
Popular Name: 5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine; CPD0-1591 5-[[4-methoxy-3-(phenylmethoxy)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) | 2.61 | 8.46 | -12.57 | 4 | 6 | 0 | 96 | 336.395 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.61 | 8.77 | -40.04 | 5 | 6 | 1 | 98 | 337.403 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.61 | 5.06 | -38.37 | 5 | 6 | 1 | 98 | 337.403 | 6 | ↓ |
| 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 | 7 | 0.46 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5730 | 0.29 | Functional ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 4000 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 143.4 | 0.38 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 1129.6 | 0.33 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 250 | 0.37 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 4000 | 0.30 | Functional ≤ 10μM |
