| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 26 | Yes |
Popular Name: 1-[4-(2,6-dimethylphenyl)cyclohexyl]-4-(2-pyridyl)piperazine 1-[4-(2,6-dimethylphenyl)cyclohe…
| 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) | 4.36 | 13.84 | -39.15 | 1 | 3 | 1 | 21 | 350.53 | 3 | ↓ |
| Hi High (pH 8-9.5) | 4.36 | 12.8 | -5.35 | 0 | 3 | 0 | 19 | 349.522 | 3 | ↓ |
| Mid Mid (pH 6-8) | 4.36 | 13.11 | -30.63 | 1 | 3 | 1 | 21 | 350.53 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 4.36 | 14.16 | -97.05 | 2 | 3 | 2 | 22 | 351.538 | 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 | 33 | 0.40 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 6 | 0.44 | 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 | 33.1 | 0.40 | Binding ≤ 1μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 6.32 | 0.44 | Binding ≤ 1μM |
| EBP_CAVPO | Q60490 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig | 33.1 | 0.40 | Binding ≤ 10μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 6.32 | 0.44 | Binding ≤ 10μM |
