| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 29th, 2010 | 32 | Yes |
| 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) | 3.67 | 9.73 | -51.16 | 4 | 8 | 1 | 105 | 435.504 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.67 | 9.75 | -13.18 | 3 | 8 | 0 | 104 | 434.496 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-2-E | Beta-secretase 1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 380 | 0.28 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1150 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 380 | 0.28 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 1150 | 0.26 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 380 | 0.28 | Binding ≤ 10μM |
