| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 23rd, 2010 | 28 | Yes |
Popular Name: (2S,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (2S,3R,4R,5S)-1-[5-(1-adamantylm…
| 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) | 1.81 | 2.91 | -31.36 | 5 | 6 | 1 | 95 | 398.564 | 9 | ↓ |
| Hi High (pH 8-9.5) | 1.81 | 3.44 | -31.92 | 4 | 6 | 0 | 97 | 397.556 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CEGT-1-E | Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 150 | 0.34 | Binding ≤ 10μM |
| GBA2-1-E | Beta-glucosidase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 30 | 0.38 | Binding ≤ 10μM |
| GLCM-2-E | Glucosylceramidase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2000 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBA2_HUMAN | Q9HCG7 | Beta-glucosidase, Human | 1 | 0.45 | Binding ≤ 1μM |
| CEGT_HUMAN | Q16739 | Ceramide Glucosyltransferase, Human | 150 | 0.34 | Binding ≤ 1μM |
| CEGT_MOUSE | O88693 | Ceramide Glucosyltransferase, Mouse | 100 | 0.35 | Binding ≤ 1μM |
| GLCM_HUMAN | P04062 | Beta-glucocerebrosidase, Human | 2000 | 0.28 | Binding ≤ 10μM |
| GBA2_HUMAN | Q9HCG7 | Beta-glucosidase, Human | 1 | 0.45 | Binding ≤ 10μM |
| CEGT_HUMAN | Q16739 | Ceramide Glucosyltransferase, Human | 150 | 0.34 | Binding ≤ 10μM |
| CEGT_MOUSE | O88693 | Ceramide Glucosyltransferase, Mouse | 100 | 0.35 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Glycosphingolipid metabolism |
