| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 1st, 2009 | 32 | Yes |
Popular Name: 2-[4-(2-methoxy-5-methyl-phenyl)piperazin-1-yl]ethyl-methyl-BLAHone 2-[4-(2-methoxy-5-methyl-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) | 2.88 | 9.83 | -57.25 | 1 | 7 | 1 | 55 | 454.62 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.88 | 7.51 | -15.7 | 0 | 7 | 0 | 54 | 453.612 | 5 | ↓ |
| 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 | 6 | 0.36 | Binding ≤ 10μM |
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 12 | 0.35 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 12 | 0.35 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 12 | 0.35 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 12 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 12.1 | 0.35 | Binding ≤ 1μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 12.1 | 0.35 | Binding ≤ 1μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 12.1 | 0.35 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 5.6 | 0.36 | Binding ≤ 1μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 12.1 | 0.35 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 12.1 | 0.35 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 12.1 | 0.35 | Binding ≤ 10μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 5.6 | 0.36 | Binding ≤ 10μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 11.9 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| G alpha (12/13) signalling events | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Serotonin receptors |
