| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 1st, 2009 | 26 | Yes |
Popular Name: (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxyphenyl)-3-methyl-imidazol-4-one (5S)-5-(1-adamantyl)-2-amino-5-(…
| 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) | 3.49 | 8.9 | -8.54 | 2 | 5 | 0 | 68 | 353.466 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.49 | 9.72 | -37.74 | 3 | 5 | 1 | 70 | 354.474 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 44 | 0.40 | Binding ≤ 10μM |
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 70 | 0.39 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 230 | 0.36 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 680 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 680 | 0.33 | Binding ≤ 1μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 160 | 0.37 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 680 | 0.33 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 160 | 0.37 | Binding ≤ 10μM |
