| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2008 | 18 | Yes |
Popular Name: 2-(3-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethanamine 2-(3-fluorophenyl)-N-methyl-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) | 2.72 | 8.1 | -34.01 | 1 | 2 | 1 | 8 | 251.369 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.72 | 5.65 | -3.19 | 0 | 2 | 0 | 6 | 250.361 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.72 | 7.93 | -41.53 | 1 | 2 | 1 | 8 | 251.369 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 5 | 0.65 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 104 | 0.54 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100491 | Z100491 | Sigma 2 Receptor | 103.6 | 0.54 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 5.4 | 0.64 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 103.6 | 0.54 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 5.4 | 0.64 | Binding ≤ 10μM |
