| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 20 | No |
Popular Name: N-methyl-2-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)ethanamine N-methyl-2-(3-nitrophenyl)-N-(2-…
| 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) | 2.51 | 8.67 | -41.16 | 1 | 5 | 1 | 53 | 278.376 | 7 | ↓ |
| Mid Mid (pH 6-8) | 2.51 | 8.54 | -50.12 | 1 | 5 | 1 | 53 | 278.376 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 6 | 0.58 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 95 | 0.49 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100491 | Z100491 | Sigma 2 Receptor | 95.2 | 0.49 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 6.4 | 0.57 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 95.2 | 0.49 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 6.4 | 0.57 | Binding ≤ 10μM |
