| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 14th, 2010 | 33 | 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) | 2.10 | 4.09 | -49.42 | 5 | 8 | 1 | 115 | 475.635 | 10 | ↓ |
| Hi High (pH 8-9.5) | 2.10 | 2.65 | -26.83 | 4 | 8 | 0 | 111 | 474.627 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 140 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 140 | 0.29 | Binding ≤ 1μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 140 | 0.29 | Binding ≤ 10μM |
