| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 9th, 2009 | 36 | No |
Popular Name: (2E,4E)-5-(acetoxy-hexoxycarbonyl-methyl-oxo-BLAHyl)-2-methyl-penta-2,4-dienoic (2E,4E)-5-(acetoxy-hexoxycarbony…
| 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) | 5.72 | 15.66 | -62.21 | 0 | 8 | -1 | 119 | 501.596 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 658 | 0.24 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 641 | 0.24 | Functional ≤ 10μM |
| Z81247-4-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other | Other | 565 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 641 | 0.24 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 565 | 0.24 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 658 | 0.24 | Functional ≤ 10μM |
