| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2010 | 29 | Yes |
Popular Name: (5R)-5-(1-adamantyl)-2-amino-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (5R)-5-(1-adamantyl)-2-amino-3-m…
| 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) | 4.41 | 9.42 | -6.63 | 2 | 5 | 0 | 68 | 407.436 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.41 | 10.24 | -38.51 | 3 | 5 | 1 | 70 | 408.444 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 900 | 0.29 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3870 | 0.26 | Binding ≤ 10μM |
| CATD-1-E | Cathepsin D (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6220 | 0.25 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 469.894109 | 0.31 | Binding ≤ 1μM |
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 3870 | 0.26 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 469.894109 | 0.31 | Binding ≤ 10μM |
| CATD_HUMAN | P07339 | Cathepsin D, Human | 6220 | 0.25 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Collagen degradation | |
| Metabolism of Angiotensinogen to Angiotensins | |
| MHC class II antigen presentation |
