| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 12th, 2009 | 33 | 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) | -1.73 | 3.55 | -141.35 | 7 | 13 | -2 | 217 | 457.447 | 10 | ↓ |
| Ref Reference (pH 7) | -1.73 | 4.2 | -128.76 | 7 | 13 | -2 | 217 | 457.447 | 10 | ↓ |
| Lo Low (pH 4.5-6) | -1.73 | 3.98 | -150.58 | 8 | 13 | -1 | 222 | 458.455 | 10 | ↓ |
| Lo Low (pH 4.5-6) | -1.73 | 4.57 | -136.89 | 8 | 13 | -1 | 222 | 458.455 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2000 | 0.24 | Binding ≤ 10μM |
| Z50266-1-O | Enterococcus Faecium (cluster #1 Of 1), Other | Other | 2 | 0.37 | Functional ≤ 10μM |
| Z50362-1-O | Lactobacillus Casei (cluster #1 Of 1), Other | Other | 13 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 2000 | 0.24 | Binding ≤ 10μM |
| Z50266 | Z50266 | Enterococcus Faecium | 1.5 | 0.37 | Functional ≤ 10μM |
| Z50362 | Z50362 | Lactobacillus Casei | 13 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Pyrimidine biosynthesis |
