| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 25 | 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) | 4.11 | 8.28 | -10.32 | 0 | 5 | 0 | 58 | 355.415 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103203-1-O | A375 (cluster #1 Of 3), Other | Other | 28 | 0.42 | Functional ≤ 10μM |
| Z80125-9-O | DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other | Other | 71 | 0.40 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 21 | 0.43 | Functional ≤ 10μM |
| Z80711-1-O | NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 13 | 0.44 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 28 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103203 | Z103203 | A375 | 28 | 0.42 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 71 | 0.40 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 28 | 0.42 | Functional ≤ 10μM |
| Z80711 | Z80711 | NCI/ADR-RES (Breast Carcinoma Cells) | 13 | 0.44 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 21 | 0.43 | Functional ≤ 10μM |
