| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 29th, 2010 | 26 | Yes |
Popular Name: N-[3-[(4S)-2-amino-4-cyclohexyl-1-methyl-5-oxo-imidazol-4-yl]phenyl]butanamide N-[3-[(4S)-2-amino-4-cyclohexyl-…
| 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) | 3.51 | 9.47 | -35.17 | 4 | 6 | 1 | 87 | 357.478 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.51 | 9.49 | -12.75 | 3 | 6 | 0 | 85 | 356.47 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 2850 | 0.30 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 490 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 490 | 0.34 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 490 | 0.34 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 2850 | 0.30 | Binding ≤ 10μM |
