| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2011 | 30 | Yes |
Popular Name: 3-[(1R)-1-(4-fluorophenyl)-5-[(E)-styryl]-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1R)-1-(4-fluorophenyl)-5-[(E…
| 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) | 5.97 | 15.83 | -38.35 | 1 | 2 | 1 | 14 | 402.533 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q63380-1-E | Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5190 | 0.25 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 541 | 0.29 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 836 | 0.28 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 9 | 0.38 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 113 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 541 | 0.29 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 113 | 0.32 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 541 | 0.29 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 113 | 0.32 | Binding ≤ 10μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 5190 | 0.25 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
No pre-computed analogs available. Try a structural similarity search.
