| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 26 | Yes |
Popular Name: 1-(4-fluorophenyl)-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one 1-(4-fluorophenyl)-4-[(1R,5S)-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) | 5.04 | 13.83 | -44.18 | 1 | 2 | 1 | 22 | 352.473 | 6 | ↓ |
| 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 | 414 | 0.34 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 106 | 0.38 | Binding ≤ 10μM |
| 5HT2C-2-E | Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1065 | 0.32 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 51 | 0.39 | Binding ≤ 10μM |
| DRD4-3-E | Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 177 | 0.36 | Binding ≤ 10μM |
| HRH1-2-E | Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 974 | 0.32 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 129 | 0.37 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 89 | 0.38 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 34 | 0.40 | Binding ≤ 10μM |
| VACHT-1-E | Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 594 | 0.34 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 15 | 0.42 | Binding ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 51 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 124.4 | 0.37 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 16.3 | 0.42 | Binding ≤ 1μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 16.3 | 0.42 | Binding ≤ 1μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 51.4 | 0.39 | Binding ≤ 1μM |
| DRD4_HUMAN | P21917 | Dopamine D4 Receptor, Human | 176.8 | 0.36 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 129 | 0.37 | Binding ≤ 1μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 973.5 | 0.32 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 414.4 | 0.34 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 106 | 0.38 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 88.55 | 0.38 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 15.36 | 0.42 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 34.1 | 0.40 | Binding ≤ 1μM |
| VACHT_HUMAN | Q16572 | Vesicular Acetylcholine Transporter, Human | 594 | 0.34 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 124.4 | 0.37 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 16.3 | 0.42 | Binding ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 51.4 | 0.39 | Binding ≤ 10μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 16.3 | 0.42 | Binding ≤ 10μM |
| DRD4_HUMAN | P21917 | Dopamine D4 Receptor, Human | 176.8 | 0.36 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 129 | 0.37 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 973.5 | 0.32 | Binding ≤ 10μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 414.4 | 0.34 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 106 | 0.38 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 1065 | 0.32 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 88.55 | 0.38 | Binding ≤ 10μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 15.36 | 0.42 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 34.1 | 0.40 | Binding ≤ 10μM |
| VACHT_HUMAN | Q16572 | Vesicular Acetylcholine Transporter, Human | 594 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine Neurotransmitter Release Cycle | |
| Dopamine clearance from the synaptic cleft | |
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Histamine receptors | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Serotonin receptors |
