| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 9th, 2009 | 34 | No |
Popular Name: (2E,4E)-5-(acetoxy-isobutoxycarbonyl-methyl-oxo-BLAHyl)-2-methyl-penta-2,4-dienoic (2E,4E)-5-(acetoxy-isobutoxycarb…
| 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) | 4.39 | 13.99 | -62.39 | 0 | 8 | -1 | 119 | 473.542 | 9 | ↓ |
| 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 | 171 | 0.28 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 243 | 0.27 | Functional ≤ 10μM |
| Z81247-4-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other | Other | 262 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 243 | 0.27 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 262 | 0.27 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 171 | 0.28 | Functional ≤ 10μM |
