| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 21st, 2009 | 32 | 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) | -1.15 | 8.48 | -131 | 7 | 11 | -1 | 200 | 461.524 | 9 | ↓ |
| Mid Mid (pH 6-8) | -1.15 | 7.99 | -123.23 | 6 | 11 | -2 | 199 | 460.516 | 9 | ↓ |
| Lo Low (pH 4.5-6) | -1.15 | 6.5 | -75.27 | 8 | 11 | 0 | 198 | 462.532 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.39 | Binding ≤ 10μM |
| PUR2-1-E | GAR Transformylase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9200 | 0.22 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 0.69 | 0.40 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 0.69 | 0.40 | Binding ≤ 10μM |
| PUR2_MOUSE | Q64737 | GAR Transformylase, Mouse | 9200 | 0.22 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Metabolism of folate and pterines | |
| Purine ribonucleoside monophosphate biosynthesis | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
