| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 22nd, 2009 | 26 | 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) | 0.52 | 2.81 | -17.1 | 2 | 7 | 0 | 102 | 350.33 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.52 | 3.59 | -64.57 | 1 | 7 | -1 | 104 | 349.322 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80012-1-O | A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other | Other | 7190 | 0.28 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 3970 | 0.29 | Functional ≤ 10μM |
| Z80751-1-O | Caov-3 Cell Line (cluster #1 Of 1), Other | Other | 2170 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80012 | Z80012 | A 172 (Glioblastoma Cells) | 7190 | 0.28 | Functional ≤ 10μM |
| Z80751 | Z80751 | Caov-3 Cell Line | 2170 | 0.30 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 3970 | 0.29 | Functional ≤ 10μM |
