| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2011 | 27 | No |
Popular Name: (3E,5E)-3,5-bis[(4-hydroxy-3-methoxy-phenyl)methylene]piperidin-4-one (3E,5E)-3,5-bis[(4-hydroxy-3-met…
| 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) | 2.03 | 2.42 | -12.08 | 3 | 6 | 0 | 88 | 367.401 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.03 | 3.77 | -55.15 | 4 | 6 | 1 | 93 | 368.409 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80054-1-O | Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 200 | 0.35 | Functional ≤ 10μM |
| Z80742-1-O | C6 (Glioma Cells) (cluster #1 Of 3), Other | Other | 3900 | 0.28 | Functional ≤ 10μM |
| Z80005-1-O | 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other | Other | 4200 | 0.28 | ADME/T ≤ 10μM |
| Z80901-1-O | HaCaT (Keratinocytes) (cluster #1 Of 2), Other | Other | 3000 | 0.29 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80742 | Z80742 | C6 (Glioma Cells) | 3900 | 0.28 | Functional ≤ 10μM |
| Z80054 | Z80054 | Caco-2 (Colon Adenocarcinoma Cells) | 200 | 0.35 | Functional ≤ 10μM |
| Z80005 | Z80005 | 3T3 (Fibroblast Cells) | 4200 | 0.28 | ADME/T ≤ 10μM |
| Z80901 | Z80901 | HaCaT (Keratinocytes) | 3000 | 0.29 | ADME/T ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
