| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 28th, 2005 | 21 | No |
| 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) | 4.36 | 1.89 | -8.59 | 0 | 2 | 0 | 20 | 277.367 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80285-2-O | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other | Other | 2110 | 0.38 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 5300 | 0.35 | Functional ≤ 10μM |
| Z80874-3-O | CEM (T-cell Leukemia) (cluster #3 Of 7), Other | Other | 1650 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 1650 | 0.39 | Functional ≤ 10μM |
| Z80285 | Z80285 | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) | 2110 | 0.38 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 5300 | 0.35 | Functional ≤ 10μM |
