| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 3rd, 2008 | 22 | 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) | 4.32 | 10.29 | -44.14 | 1 | 2 | 1 | 8 | 336.286 | 4 | ↓ |
| Mid Mid (pH 6-8) | 4.32 | 10.36 | -40.31 | 1 | 2 | 1 | 8 | 336.286 | 4 | ↓ |
| Mid Mid (pH 6-8) | 4.32 | 7.98 | -3.96 | 0 | 2 | 0 | 6 | 335.278 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1 | 0.57 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 8 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100491 | Z100491 | Sigma 2 Receptor | 7.54 | 0.52 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 0.58 | 0.59 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 7.54 | 0.52 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 0.58 | 0.59 | Binding ≤ 10μM |
