| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2009 | 22 | Yes |
Popular Name: 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-dimethylamino-ethyl]cyclohexan-1-ol 1-[(1S)-1-(3,4-dimethoxyphenyl)-…
| 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) | 3.40 | 7.75 | -40.47 | 2 | 4 | 1 | 43 | 308.442 | 6 | ↓ |
| Hi High (pH 8-9.5) | 3.40 | 7.22 | -6.46 | 1 | 4 | 0 | 42 | 307.434 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-3-E | Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 700 | 0.39 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1380 | 0.37 | Functional ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 130 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 700 | 0.39 | Binding ≤ 1μM |
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 700 | 0.39 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 1380 | 0.37 | Functional ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 130 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| G alpha (12/13) signalling events | |
| G alpha (q) signalling events |
