| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 23rd, 2010 | 22 | Yes |
Popular Name: (1S,4S)-5-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-2-methyl-2,5-diazabicyclo[2.2.1]heptane (1S,4S)-5-[4-(2,2-dimethylpropyl…
| 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) | 3.13 | 7.35 | -45.1 | 1 | 4 | 1 | 42 | 323.482 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.13 | 4.88 | -7.95 | 0 | 4 | 0 | 41 | 322.474 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DHI1-1-E | 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DHI1_MOUSE | P50172 | 11-beta-hydroxysteroid Dehydrogenase 1, Mouse | 0.26 | 0.61 | Binding ≤ 1μM |
| DHI1_HUMAN | P28845 | 11-beta-hydroxysteroid Dehydrogenase 1, Human | 0.33 | 0.60 | Binding ≤ 1μM |
| DHI1_HUMAN | P28845 | 11-beta-hydroxysteroid Dehydrogenase 1, Human | 0.33 | 0.60 | Binding ≤ 10μM |
| DHI1_MOUSE | P50172 | 11-beta-hydroxysteroid Dehydrogenase 1, Mouse | 0.26 | 0.61 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Glucocorticoid biosynthesis |
