| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 6th, 2010 | 40 | No |
Popular Name: N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxy-propyl]-diethyl-dioxo-BLAHcarboxamide N-[(1S,2R)-1-benzyl-3-(cyclohexy…
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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) | 4.72 | 9.76 | -63.51 | 4 | 8 | 1 | 108 | 567.776 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7 | 0.29 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 89 | 0.25 | Binding ≤ 10μM |
| CATD-1-E | Cathepsin D (cluster #1 Of 1), Eukaryotic | Eukaryotes | 150 | 0.24 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 89 | 0.25 | Binding ≤ 1μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 30 | 0.26 | Binding ≤ 1μM |
| CATD_HUMAN | P07339 | Cathepsin D, Human | 150 | 0.24 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 89 | 0.25 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 30 | 0.26 | Binding ≤ 10μM |
| CATD_HUMAN | P07339 | Cathepsin D, Human | 150 | 0.24 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Collagen degradation | |
| Metabolism of Angiotensinogen to Angiotensins | |
| MHC class II antigen presentation |
