| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 25 | 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) | 3.96 | 13.42 | -40.41 | 1 | 3 | 1 | 21 | 336.503 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.96 | 12.04 | -5.29 | 0 | 3 | 0 | 19 | 335.495 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.96 | 12.4 | -29.28 | 1 | 3 | 1 | 21 | 336.503 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.96 | 13.79 | -97.33 | 2 | 3 | 2 | 22 | 337.511 | 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 | 5 | 0.46 | Binding ≤ 10μM |
| EBP-1-E | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.45 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 31 | 0.42 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1000 | 0.34 | Binding ≤ 10μM |
| Z80390-3-O | PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other | Other | 38 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EBP_CAVPO | Q60490 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig | 5 | 0.46 | Binding ≤ 1μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 1000 | 0.34 | Binding ≤ 1μM |
| EBP_CAVPO | Q60490 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig | 5 | 0.46 | Binding ≤ 10μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 1000 | 0.34 | Binding ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 38 | 0.42 | Functional ≤ 10μM |
