| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2009 | 22 | No |
Popular Name: [(2S,3R,5S)-5-(5-ethynyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2S,3R,5S)-5-(5-ethynyl-2,4-dio…
| 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) | -2.78 | -1.98 | -135.69 | 2 | 10 | -2 | 157 | 330.189 | 4 | ↓ |
| Hi High (pH 8-9.5) | -2.33 | -4.5 | -197.67 | 1 | 10 | -3 | 160 | 329.181 | 4 | ↓ |
| Mid Mid (pH 6-8) | -2.78 | -3.13 | -47.39 | 3 | 10 | -1 | 154 | 331.197 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2700 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 100 | 0.45 | Binding ≤ 1μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 100 | 0.45 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Pyrimidine biosynthesis |
