| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 5th, 2008 | 21 | 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) | 3.35 | 8.12 | -30.91 | 1 | 3 | 1 | 21 | 282.411 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.35 | 7.84 | -5.89 | 0 | 3 | 0 | 19 | 281.403 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.35 | 10.22 | -40.41 | 1 | 3 | 1 | 21 | 282.411 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 83 | 0.47 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 5 | 0.55 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100491 | Z100491 | Sigma 2 Receptor | 4.91 | 0.55 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 82.9 | 0.47 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 4.91 | 0.55 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 82.9 | 0.47 | Binding ≤ 10μM |
