| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 18th, 2008 | 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) | 3.13 | 4.93 | -11.3 | 2 | 8 | 0 | 102 | 448.273 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.58 | 3.19 | -40.59 | 1 | 8 | -1 | 105 | 447.265 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80427-1-O | RKO (Colon Carcinoma) (cluster #1 Of 1), Other | Other | 4600 | 0.27 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 8400 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 8400 | 0.25 | Functional ≤ 10μM |
| Z80427 | Z80427 | RKO (Colon Carcinoma) | 4600 | 0.27 | Functional ≤ 10μM |
