| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 28th, 2008 | 24 | Yes |
| 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) | 4.03 | 11.38 | -40.5 | 1 | 3 | 1 | 21 | 322.476 | 3 | ↓ |
| Hi High (pH 8-9.5) | 4.03 | 9.11 | -5.4 | 0 | 3 | 0 | 19 | 321.468 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.03 | 9.39 | -30.96 | 1 | 3 | 1 | 21 | 322.476 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EBP-1-E | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 17 | 0.45 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 104 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EBP_CAVPO | Q60490 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig | 16.8 | 0.45 | Binding ≤ 1μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 104 | 0.41 | Binding ≤ 1μM |
| EBP_CAVPO | Q60490 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig | 16.8 | 0.45 | Binding ≤ 10μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 104 | 0.41 | Binding ≤ 10μM |
