| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 8th, 2010 | 22 | Yes |
Popular Name: (1S,2R)-N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-pyrrolidin-1-yl-cyclohexanamine (1S,2R)-N-[(3,4-dichlorophenyl)m…
| 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) | 4.85 | 12.68 | -115.08 | 2 | 2 | 2 | 9 | 343.342 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.85 | 12.26 | -31.36 | 1 | 2 | 1 | 8 | 342.334 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.85 | 10.84 | -39.93 | 1 | 2 | 1 | 8 | 342.334 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1 | 0.57 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 1.24 | 0.57 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 1.24 | 0.57 | Binding ≤ 10μM |
