| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 28th, 2008 | 21 | Yes |
Popular Name: 3-(3-acetylphenyl)-1-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea 3-(3-acetylphenyl)-1-(3-ethylsul…
| 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) | 2.83 | 5.49 | -17.89 | 2 | 6 | 0 | 84 | 322.415 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.46 | 3.69 | -52.84 | 1 | 6 | -1 | 90 | 321.407 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 11 | 0.53 | Functional ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 11 | 0.53 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 11.4 | 0.53 | Functional ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 11.4 | 0.53 | Functional ≤ 10μM |
