| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 15th, 2010 | 19 | No |
Popular Name: (2E)-2-[(E)-1-methoxy-3-phenyl-prop-2-enylidene]-4-methyl-cyclopent-4-ene-1,3-dione (2E)-2-[(E)-1-methoxy-3-phenyl-p…
| 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) | 2.95 | 8.27 | -9.44 | 0 | 3 | 0 | 43 | 254.285 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z102121-3-O | Trichophyton Mentagrophytes (cluster #3 Of 3), Other | Other | 7810 | 0.38 | Functional ≤ 10μM |
| Z80064-2-O | CCRF-CEM (T-cell Leukemia) (cluster #2 Of 2), Other | Other | 3600 | 0.40 | ADME/T ≤ 10μM |
| Z80156-4-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other | Other | 4500 | 0.39 | ADME/T ≤ 10μM |
| Z80193-1-O | L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other | Other | 3800 | 0.40 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z102121 | Z102121 | Trichophyton Mentagrophytes | 3910 | 0.40 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 3600 | 0.40 | ADME/T ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 4500 | 0.39 | ADME/T ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 3800 | 0.40 | ADME/T ≤ 10μM |
