| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 21 | Yes |
Popular Name: N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methyl-benzenesulfonamide N-[2-(azepan-1-yl)ethyl]-4-bromo…
| 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) | 3.50 | 7.74 | -42.14 | 1 | 4 | 1 | 42 | 376.34 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.50 | 5.92 | -7.08 | 0 | 4 | 0 | 41 | 375.332 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Z100491-2-O | Sigma 2 Receptor (cluster #2 Of 2), Other | Other | 44 | 0.49 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100491 | Z100491 | Sigma 2 Receptor | 44.4 | 0.49 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 0.18 | 0.65 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 44.4 | 0.49 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 0.18 | 0.65 | Binding ≤ 10μM |
