| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2008 | 37 | Yes |
Popular Name: 7-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethyl-purine-2,6-dione 7-[3-[4-[bis(4-fluorophenyl)meth…
| 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) | 3.76 | 15.39 | -59.51 | 1 | 8 | 1 | 70 | 509.581 | 7 | ↓ |
| Mid Mid (pH 6-8) | 3.76 | 14.67 | -53.12 | 1 | 8 | 1 | 70 | 509.581 | 7 | ↓ |
| Mid Mid (pH 6-8) | 3.76 | 13.02 | -14.74 | 0 | 8 | 0 | 68 | 508.573 | 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 | 38 | 0.28 | Binding ≤ 10μM |
| ACM1-3-E | Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 670 | 0.23 | Binding ≤ 10μM |
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 59 | 0.27 | Binding ≤ 10μM |
| ADA1B-3-E | Alpha-1b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 59 | 0.27 | Binding ≤ 10μM |
| ADA1D-3-E | Alpha-1d Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 59 | 0.27 | Binding ≤ 10μM |
| HRH1-1-E | Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 220 | 0.25 | Binding ≤ 10μM |
| DRD2-17-E | Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic | Eukaryotes | 43 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 59 | 0.27 | Binding ≤ 1μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 59 | 0.27 | Binding ≤ 1μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 59 | 0.27 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 43 | 0.28 | Binding ≤ 1μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 220 | 0.25 | Binding ≤ 1μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 670 | 0.23 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 38 | 0.28 | Binding ≤ 1μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 59 | 0.27 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 59 | 0.27 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 59 | 0.27 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 43 | 0.28 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 220 | 0.25 | Binding ≤ 10μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 670 | 0.23 | Binding ≤ 10μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 38 | 0.28 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| Dopamine receptors | |
| G alpha (12/13) signalling events | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Histamine receptors | |
| Muscarinic acetylcholine receptors | |
| Serotonin receptors |
