| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 5th, 2010 | 35 | Yes |
Popular Name: N-[(1S,2R)-1-benzyl-3-(ethylamino)-2-hydroxy-propyl]-ethyl-methyl-dioxo-BLAHcarboxamide N-[(1S,2R)-1-benzyl-3-(ethylamin…
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| 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) | 2.46 | 6.68 | -62.46 | 4 | 8 | 1 | 108 | 499.657 | 9 | ↓ |
| Hi High (pH 8-9.5) | 2.46 | 5.32 | -20.49 | 3 | 8 | 0 | 104 | 498.649 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 48 | 0.29 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1140 | 0.24 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 262 | 0.26 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 1140 | 0.24 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 262 | 0.26 | Binding ≤ 10μM |
