| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2008 | 18 | Yes |
Popular Name: 3-[2-(methyl-(2-pyrrolidin-1-ylethyl)amino)ethyl]aniline 3-[2-(methyl-(2-pyrrolidin-1-yle…
| 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) | 1.63 | 5.84 | -34.77 | 3 | 3 | 1 | 34 | 248.394 | 6 | ↓ |
| Mid Mid (pH 6-8) | 1.63 | 5.71 | -38.45 | 3 | 3 | 1 | 34 | 248.394 | 6 | ↓ |
| Mid Mid (pH 6-8) | 1.63 | 8.23 | -112.9 | 4 | 3 | 2 | 35 | 249.402 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 579 | 0.49 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 2240 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 579 | 0.49 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 2240 | 0.44 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 579 | 0.49 | Binding ≤ 10μM |
