| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 14th, 2010 | 29 | No |
Popular Name: 2-[(E)-4-(5-hex-1-ynyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]isoindoline-1,3-dione 2-[(E)-4-(5-hex-1-ynyl-2,4-dioxo…
| 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) | 3.19 | 10.04 | -20.56 | 1 | 7 | 0 | 94 | 391.427 | 6 | ↓ |
| Hi High (pH 8-9.5) | 3.65 | 7.49 | -63.16 | 0 | 7 | -1 | 97 | 390.419 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-9-O | MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other | Other | 8800 | 0.24 | Functional ≤ 10μM |
| Z81020-1-O | HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other | Other | 7900 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 7900 | 0.25 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 8800 | 0.24 | Functional ≤ 10μM |
