| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 20th, 2010 | 19 | Yes |
Popular Name: (2S,3R)-2-(3-chlorophenyl)-5,5-dimethyl-3-propyl-morpholin-2-ol (2S,3R)-2-(3-chlorophenyl)-5,5-d…
| 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) | 3.84 | 5.45 | -34.27 | 3 | 3 | 1 | 46 | 284.807 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.84 | 4.59 | -2.46 | 2 | 3 | 0 | 41 | 283.799 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 9 | 0.59 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.61 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4130 | 0.40 | Binding ≤ 10μM |
| ACHA-1-E | Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5000 | 0.39 | Functional ≤ 10μM |
| ACHB-1-E | Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5000 | 0.39 | Functional ≤ 10μM |
| Z104282-1-O | Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other | Other | 10000 | 0.37 | Functional ≤ 10μM |
| Z104283-2-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 2), Other | Other | 9500 | 0.37 | Functional ≤ 10μM |
| Z104285-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other | Other | 8000 | 0.38 | Functional ≤ 10μM |
| Z104288-1-O | Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other | Other | 4800 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 30 | 0.55 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 31 | 0.55 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 300 | 0.48 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 30 | 0.55 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 31 | 0.55 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 300 | 0.48 | Binding ≤ 10μM |
| ACHA_HUMAN | P02708 | Acetylcholine Receptor Protein Alpha Chain, Human | 5000 | 0.39 | Functional ≤ 10μM |
| ACHB_HUMAN | P11230 | Acetylcholine Receptor Protein Beta Chain, Human | 5000 | 0.39 | Functional ≤ 10μM |
| Z104282 | Z104282 | Acetylcholine Receptor; Alpha1/beta1/delta/gamma | 10000 | 0.37 | Functional ≤ 10μM |
| Z104288 | Z104288 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 3100 | 0.41 | Functional ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 7500 | 0.38 | Functional ≤ 10μM |
| Z104285 | Z104285 | Neuronal Acetylcholine Receptor; Alpha4/beta4 | 8000 | 0.38 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Highly calcium permeable nicotinic acetylcholine receptors | |
| Highly calcium permeable postsynaptic nicotinic acetylcholine receptors | |
| Na+/Cl- dependent neurotransmitter transporters |
No pre-computed analogs available. Try a structural similarity search.
