| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2008 | 19 | Yes |
Popular Name: (8aS)-2-[2-(3,4-dichlorophenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (8aS)-2-[2-(3,4-dichlorophenyl)e…
| 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) | 3.71 | 8.72 | -35.37 | 1 | 2 | 1 | 8 | 300.253 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.71 | 6.55 | -3.45 | 0 | 2 | 0 | 6 | 299.245 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 5 | 0.61 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 5.4 | 0.61 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 5.4 | 0.61 | Binding ≤ 10μM |
