| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 32 | No |
Popular Name: 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxyBLAHdione 3-[4-[3-(trifluoromethyl)phenyl]…
| 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) | 3.56 | 12.88 | -49.35 | 1 | 6 | 1 | 54 | 450.481 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5 | 0.36 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2600 | 0.24 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4680 | 0.23 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4680 | 0.23 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4680 | 0.23 | Binding ≤ 10μM |
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4510 | 0.23 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 358 | 0.28 | Binding ≤ 10μM |
| DRD2-4-E | Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic | Eukaryotes | 670 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 358 | 0.28 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 670 | 0.27 | Binding ≤ 1μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 5.13 | 0.36 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 358 | 0.28 | Binding ≤ 10μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 4680 | 0.23 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 4680 | 0.23 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 4680 | 0.23 | Binding ≤ 10μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 4510 | 0.23 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 670 | 0.27 | Binding ≤ 10μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 5.13 | 0.36 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 2600 | 0.24 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (z) signalling events | |
| Serotonin receptors |
No pre-computed analogs available. Try a structural similarity search.
