| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 16th, 2008 | 30 | Yes |
| 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) | 2.82 | 9.37 | -49.46 | 2 | 5 | 1 | 40 | 409.529 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.82 | 7.12 | -13.87 | 1 | 5 | 0 | 39 | 408.521 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.82 | 9.45 | -51.35 | 2 | 5 | 1 | 40 | 409.529 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.40 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 520 | 0.29 | Binding ≤ 10μM |
| 5HT2B-2-E | Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3 | 0.40 | Binding ≤ 10μM |
| 5HT2B-2-E | Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 520 | 0.29 | Binding ≤ 10μM |
| 5HT2C-2-E | Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3 | 0.40 | Binding ≤ 10μM |
| 5HT2C-2-E | Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 520 | 0.29 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 44 | 0.34 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 100 | 0.33 | Binding ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 400 | 0.30 | Binding ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 930 | 0.28 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 26 | 0.35 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 670 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 33 | 0.35 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 930 | 0.28 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 100 | 0.33 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 44 | 0.34 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 3.4 | 0.40 | Binding ≤ 1μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 3.4 | 0.40 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 3.4 | 0.40 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 33 | 0.35 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 4600 | 0.25 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 100 | 0.33 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 44 | 0.34 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 3.4 | 0.40 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 3.4 | 0.40 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 3.4 | 0.40 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Serotonin receptors |
