| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 6th, 2010 | 28 | Yes |
Popular Name: 1-[4-(2,6-dimethoxyphenyl)cyclohexyl]-4-(2-pyridyl)piperazine 1-[4-(2,6-dimethoxyphenyl)cycloh…
| 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) | 3.58 | 12.02 | -36.11 | 1 | 5 | 1 | 39 | 382.528 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.58 | 10.58 | -7.07 | 0 | 5 | 0 | 38 | 381.52 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.58 | 10.9 | -32.28 | 1 | 5 | 1 | 39 | 382.528 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 3.58 | 12.33 | -93.85 | 2 | 5 | 2 | 40 | 383.536 | 5 | ↓ |
| 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 | 0.42 | Binding ≤ 10μM |
| EBP-1-E | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7 | 0.41 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 215 | 0.33 | Binding ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 13 | 0.39 | 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 | 4.95 | 0.42 | Binding ≤ 1μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 215 | 0.33 | Binding ≤ 1μM |
| EBP_CAVPO | Q60490 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig | 4.95 | 0.42 | Binding ≤ 10μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 215 | 0.33 | Binding ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 12.9 | 0.39 | Functional ≤ 10μM |
