| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 5th, 2009 | 33 | Yes |
None
| 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) | 3.51 | 7.31 | -19.95 | 3 | 9 | 0 | 104 | 488.017 | 8 | ↓ |
| Mid Mid (pH 6-8) | 3.51 | 7.97 | -38.05 | 4 | 9 | 1 | 106 | 489.025 | 8 | ↓ |
| Mid Mid (pH 6-8) | 3.51 | 9.65 | -64.16 | 4 | 9 | 1 | 105 | 489.025 | 8 | ↓ |
| Lo Low (pH 4.5-6) | 3.51 | 10.31 | -104.93 | 5 | 9 | 2 | 107 | 490.033 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 1 | 0.38 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 25 | 0.32 | Functional ≤ 10μM |
| Z81017-1-O | WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 180 | 0.29 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 47 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 1 | 0.38 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 47 | 0.31 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 25 | 0.32 | Functional ≤ 10μM |
| Z81017 | Z81017 | WiDr (Colon Adenocarcinoma Cells) | 180 | 0.29 | Functional ≤ 10μM |
