| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 33 | 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) | 3.85 | 10.75 | -75.5 | 3 | 7 | 0 | 106 | 459.631 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80188-1-O | KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other | Other | 5 | 0.35 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 5 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 11 | 0.34 | Functional ≤ 10μM |
| Z80188 | Z80188 | KB 3-1 (Cervical Epithelial Carcinoma Cells) | 5.2 | 0.35 | Functional ≤ 10μM |
