| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 21 | Yes |
Popular Name: 1-[1-(benzothiophen-2-yl)cycloheptyl]pyrrolidin-1-ium 1-[1-(benzothiophen-2-yl)cyclohe…
| 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) | 6.03 | 1.54 | -27.35 | 1 | 1 | 1 | 4 | 300.491 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 52 | 0.49 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 720 | 0.41 | Binding ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 27 | 0.50 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 13 | 0.53 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 720 | 0.41 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 13 | 0.53 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 720 | 0.41 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 27 | 0.50 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
