| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 1st, 2009 | 29 | Yes |
Popular Name: 4-[[(4S)-2-amino-4-cyclohexyl-5-oxo-4-phenyl-imidazol-1-yl]methyl]cyclohexanecarboxylic 4-[[(4S)-2-amino-4-cyclohexyl-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) | 3.72 | 13.39 | -74.39 | 3 | 6 | 0 | 100 | 397.519 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 3.85 | 13.38 | -76.91 | 3 | 6 | 0 | 98 | 397.519 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 390 | 0.31 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 120 | 0.33 | Binding ≤ 1μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 390 | 0.31 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 120 | 0.33 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 390 | 0.31 | Binding ≤ 10μM |
