| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 1st, 2009 | 28 | Yes |
Popular Name: (5R)-2-amino-5-cyclohexyl-3-[(3,5-difluorophenyl)methyl]-5-phenyl-imidazol-4-one (5R)-2-amino-5-cyclohexyl-3-[(3,…
| 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) | 4.57 | 13.12 | -43.39 | 3 | 4 | 1 | 58 | 384.45 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.57 | 13.1 | -5.17 | 2 | 4 | 0 | 56 | 383.442 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1080 | 0.30 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 410 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 410 | 0.32 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 410 | 0.32 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 1078.94672 | 0.30 | Binding ≤ 10μM |
