| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 18th, 2008 | 41 | No |
Popular Name: Merck-3 Merck-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) | 2.98 | 7.65 | -60.87 | 5 | 9 | 1 | 132 | 579.743 | 13 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 15 | 0.27 | Binding ≤ 10μM |
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 29 | 0.26 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 230 | 0.23 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 240 | 0.23 | Binding ≤ 10μM |
| CATD-1-E | Cathepsin D (cluster #1 Of 1), Eukaryotic | Eukaryotes | 448 | 0.22 | Binding ≤ 10μM |
| CATD-1-E | Cathepsin D (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7620 | 0.17 | Binding ≤ 10μM |
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 29 | 0.26 | Functional ≤ 10μM |
| Z80331-1-O | N2a (Neuroblastoma Cells) (cluster #1 Of 1), Other | Other | 360 | 0.22 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 230 | 0.23 | Binding ≤ 1μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 15 | 0.27 | Binding ≤ 1μM |
| CATD_HUMAN | P07339 | Cathepsin D, Human | 448 | 0.22 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 230 | 0.23 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 15 | 0.27 | Binding ≤ 10μM |
| CATD_HUMAN | P07339 | Cathepsin D, Human | 7620 | 0.17 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 29 | 0.26 | Functional ≤ 10μM |
| Z80331 | Z80331 | N2a (Neuroblastoma Cells) | 360 | 0.22 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Collagen degradation | |
| Metabolism of Angiotensinogen to Angiotensins | |
| MHC class II antigen presentation |
