| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 31st, 2006 | 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) | 0.81 | -3.43 | -11.17 | 3 | 7 | 0 | 113 | 435.3 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80002-2-O | 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other | Other | 700 | 0.31 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 4100 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80002 | Z80002 | 1A9 (Ovarian Adenocarcinoma Cells) | 700 | 0.31 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 4100 | 0.27 | Functional ≤ 10μM |
