| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 26 | No |
Popular Name: 1-[2-(4-nitrophenyl)ethyl]-4-(3-phenylpropyl)piperazine 1-[2-(4-nitrophenyl)ethyl]-4-(3-…
| 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 | 12.51 | -54.13 | 1 | 5 | 1 | 53 | 354.474 | 8 | ↓ |
| Hi High (pH 8-9.5) | 4.32 | 10.19 | -8.16 | 0 | 5 | 0 | 52 | 353.466 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.32 | 12.56 | -47.86 | 1 | 5 | 1 | 53 | 354.474 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 3 | 0.46 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 25 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100491 | Z100491 | Sigma 2 Receptor | 25 | 0.41 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 2.6 | 0.46 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 25 | 0.41 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 2.6 | 0.46 | Binding ≤ 10μM |
