| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 19 | Yes |
Popular Name: (2S)-4-methyl-1-(p-tolyl)-2-pyrrolidin-1-yl-pentan-1-one (2S)-4-methyl-1-(p-tolyl)-2-pyrr…
| 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) | 3.98 | 10.72 | -33.3 | 1 | 2 | 1 | 22 | 260.401 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 259 | 0.49 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 14 | 0.58 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 2870 | 0.41 | Binding ≤ 10μM |
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 18 | 0.57 | Functional ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.61 | Functional ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2040 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 13.7 | 0.58 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 259 | 0.49 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 13.7 | 0.58 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 259 | 0.49 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 2870 | 0.41 | Binding ≤ 10μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 5.9 | 0.61 | Functional ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 18 | 0.57 | Functional ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 2040 | 0.42 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
No pre-computed analogs available. Try a structural similarity search.
