| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2009 | 21 | Yes |
Popular Name: 1-[(1R)-2-dimethylamino-1-(4-methoxyphenyl)ethyl]cycloheptan-1-ol 1-[(1R)-2-dimethylamino-1-(4-met…
| 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) | 4.32 | 8.01 | -36.4 | 2 | 3 | 1 | 34 | 292.443 | 5 | ↓ |
| Hi High (pH 8-9.5) | 4.32 | 5.51 | -3.77 | 1 | 3 | 0 | 33 | 291.435 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-3-E | Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 300 | 0.43 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2070 | 0.38 | Functional ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 240 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 300 | 0.43 | Binding ≤ 1μM |
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 300 | 0.43 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 2070 | 0.38 | Functional ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 240 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| G alpha (12/13) signalling events | |
| G alpha (q) signalling events |
