| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 18 | Yes |
(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylicacidmethylester
(3S,4s)-methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
| 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) | 3.45 | 9.23 | -37.13 | 1 | 3 | 1 | 31 | 268.764 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 88 | 0.55 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 90 | 0.55 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 85 | 0.55 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 248 | 0.51 | Binding ≤ 10μM |
| SC6A4-4-E | Serotonin Transporter (cluster #4 Of 4), Eukaryotic | Eukaryotes | 8490 | 0.39 | Binding ≤ 10μM |
| SC6A4-4-E | Serotonin Transporter (cluster #4 Of 4), Eukaryotic | Eukaryotes | 8490 | 0.39 | Binding ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 75 | 0.55 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 197 | 0.52 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 252 | 0.51 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 391 | 0.50 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 197 | 0.52 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 252 | 0.51 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 391 | 0.50 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 101 | 0.54 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
