| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2009 | 28 | 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) | 2.80 | 7.45 | -20.35 | 1 | 6 | 0 | 66 | 405.878 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80002-1-O | 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 3 | 0.43 | Functional ≤ 10μM |
| Z80024-1-O | A9 (Fibroblast Cells) (cluster #1 Of 3), Other | Other | 14 | 0.39 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 9 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80002 | Z80002 | 1A9 (Ovarian Adenocarcinoma Cells) | 2.7 | 0.43 | Functional ≤ 10μM |
| Z80024 | Z80024 | A9 (Fibroblast Cells) | 13.8 | 0.39 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 12 | 0.40 | Functional ≤ 10μM |
