| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 22nd, 2010 | 24 | No |
Popular Name: [(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-methyl-6-thioxo-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4-dihydroxy-5-(…
| 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) | -2.08 | 1.28 | -160.62 | 2 | 11 | -2 | 158 | 376.287 | 4 | ↓ |
| Mid Mid (pH 6-8) | -2.08 | 0.13 | -68.59 | 3 | 11 | -1 | 155 | 377.295 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50587-2-O | Homo Sapiens (cluster #2 Of 9), Other | Other | 30 | 0.44 | Functional ≤ 10μM |
| Z80076-1-O | CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other | Other | 80 | 0.41 | Functional ≤ 10μM |
| Z80294-1-O | MT2 (Lymphocytes) (cluster #1 Of 1), Other | Other | 80 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80076 | Z80076 | CEM-SS (T-cell Leukemia) | 100 | 0.41 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 150 | 0.40 | Functional ≤ 10μM |
| Z80294 | Z80294 | MT2 (Lymphocytes) | 80 | 0.41 | Functional ≤ 10μM |
