| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 4th, 2010 | 23 | 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) | 5.63 | 9.98 | -38.69 | 1 | 4 | -1 | 77 | 321.437 | 12 | ↓ |
| Hi High (pH 8-9.5) | 5.63 | 13.13 | -99.71 | 0 | 4 | -2 | 80 | 320.429 | 12 | ↓ |
| Hi High (pH 8-9.5) | 5.63 | 9.89 | -41.32 | 1 | 4 | -1 | 77 | 321.437 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80039-2-O | BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other | Other | 1890 | 0.35 | Functional ≤ 10μM |
| Z80682-3-O | A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other | Other | 1580 | 0.35 | Functional ≤ 10μM |
| Z80697-2-O | Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other | Other | 1460 | 0.36 | Functional ≤ 10μM |
| Z81034-2-O | A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other | Other | 1820 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 1820 | 0.35 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 1580 | 0.35 | Functional ≤ 10μM |
| Z80697 | Z80697 | Bel-7402 (Hepatoma Cells) | 1460 | 0.36 | Functional ≤ 10μM |
| Z80039 | Z80039 | BGC-823 (Stomach Adenocarcinoma Cells) | 1890 | 0.35 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.