| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 15 | 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) | 3.30 | 9.66 | -34.87 | 1 | 1 | 1 | 4 | 204.337 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0343307A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 4 | 0.78 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 84 | 0.66 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100491 | Z100491 | Sigma 2 Receptor | 84.4 | 0.66 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 4.15 | 0.78 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 84.4 | 0.66 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 4.15 | 0.78 | Binding ≤ 10μM |
