| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2009 | 30 | Yes |
Popular Name: KUSHENOL A KUSHENOL A
None
| 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) | 6.62 | 7.92 | -11.75 | 3 | 5 | 0 | 87 | 408.494 | 6 | ↓ |
| Hi High (pH 8-9.5) | 6.62 | 8.6 | -61.03 | 2 | 5 | -1 | 90 | 407.486 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0703780A1; US5741821; US5859067; WO1994028886A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-2-E | Beta-secretase 1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3000 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 2600 | 0.26 | Binding ≤ 10μM |
