| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2008 | 26 | Yes |
Popular Name: (2S,5R)-2,5-dimethyl-1,4-bis(3-phenylpropyl)piperazine (2S,5R)-2,5-dimethyl-1,4-bis(3-p…
| 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) | 5.54 | 13.72 | -35.46 | 1 | 2 | 1 | 8 | 351.558 | 8 | ↓ |
| Hi High (pH 8-9.5) | 5.54 | 11.27 | -3.88 | 0 | 2 | 0 | 6 | 350.55 | 8 | ↓ |
| Lo Low (pH 4.5-6) | 5.54 | 15.77 | -116.53 | 2 | 2 | 2 | 9 | 352.566 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9940 | 0.27 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 2530 | 0.30 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 9 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 8.5 | 0.43 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 1330 | 0.32 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 2530 | 0.30 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 8.5 | 0.43 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
