| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 22nd, 2009 | 21 | 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) | 5.22 | 7.24 | -37.41 | 1 | 4 | -1 | 73 | 505.025 | 1 | ↓ |
| Mid Mid (pH 6-8) | 5.22 | 8.05 | -113.26 | 0 | 4 | -2 | 76 | 504.017 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 5.22 | 6.61 | -9.81 | 2 | 4 | 0 | 71 | 506.033 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 4400 | 0.36 | Functional ≤ 10μM |
| Z80470-1-O | SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other | Other | 2900 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 4400 | 0.36 | Functional ≤ 10μM |
| Z80470 | Z80470 | SGC-7901 (Gastric Carcinoma Cells) | 2900 | 0.37 | Functional ≤ 10μM |
