| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 32 | Yes |
Popular Name: (1S)-2-[(5S,8S)-8-benzhydryl-1,4-diazabicyclo[3.3.1]nonan-4-yl]-1-(4-fluorophenyl)ethanol (1S)-2-[(5S,8S)-8-benzhydryl-1,4…
| 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) | 4.78 | 12.06 | -38.4 | 2 | 3 | 1 | 28 | 431.575 | 6 | ↓ |
| Hi High (pH 8-9.5) | 4.78 | 10.13 | -5.93 | 1 | 3 | 0 | 27 | 430.567 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 4.78 | 14.06 | -127.22 | 3 | 3 | 2 | 29 | 432.583 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 728 | 0.27 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 649 | 0.27 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 7344 | 0.22 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 160 | 0.30 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 728 | 0.27 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 160 | 0.30 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 728 | 0.27 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 7344 | 0.22 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
