| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 12th, 2006 | 19 | 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) | 2.30 | -2.86 | -8.73 | 4 | 5 | 0 | 87 | 258.325 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.30 | -2.68 | -34.32 | 5 | 5 | 1 | 88 | 259.333 | 5 | ↓ |
| 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 | 212 | 0.49 | Binding ≤ 10μM |
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.61 | Binding ≤ 10μM |
| Z50418-2-O | Trypanosoma Brucei (cluster #2 Of 6), Other | Other | 10000 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 15.1 | 0.58 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 230 | 0.49 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 1091.3 | 0.44 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 230 | 0.49 | Binding ≤ 10μM |
| Z50418 | Z50418 | Trypanosoma Brucei | 10000 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Metabolism of folate and pterines | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
