| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 20th, 2010 | 18 | Yes |
Popular Name: (2R,3S)-2-(3,4-dichlorophenyl)-3,5,5-trimethyl-morpholin-2-ol (2R,3S)-2-(3,4-dichlorophenyl)-3…
| 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) | 3.38 | 4.37 | -38.23 | 3 | 3 | 1 | 46 | 291.198 | 1 | ↓ |
| Mid Mid (pH 6-8) | 3.38 | 3.42 | -3.36 | 2 | 3 | 0 | 41 | 290.19 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 114 | 0.54 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 70 | 0.56 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 360 | 0.50 | Binding ≤ 10μM |
| Z104282-1-O | Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other | Other | 7200 | 0.40 | Functional ≤ 10μM |
| Z104288-1-O | Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other | Other | 2600 | 0.43 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 70 | 0.56 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 114 | 0.54 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 360 | 0.50 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 70 | 0.56 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 114 | 0.54 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 360 | 0.50 | Binding ≤ 10μM |
| Z104282 | Z104282 | Acetylcholine Receptor; Alpha1/beta1/delta/gamma | 7200 | 0.40 | Functional ≤ 10μM |
| Z104288 | Z104288 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 2600 | 0.43 | 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.
