| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 17th, 2010 | 22 | 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) | 4.21 | 9.9 | -24.79 | 3 | 5 | 1 | 64 | 297.382 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.21 | 9.53 | -8.73 | 2 | 5 | 0 | 63 | 296.374 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 4990 | 0.34 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 2940 | 0.35 | Functional ≤ 10μM |
| Z80928-5-O | HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other | Other | 5470 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 4990 | 0.34 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 5470 | 0.33 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 2940 | 0.35 | Functional ≤ 10μM |
