| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 6th, 2010 | 12 | Yes |
None
| 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) | 2.29 | 7.31 | -38.6 | 1 | 1 | 1 | 4 | 168.235 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.29 | 4.83 | -2.86 | 0 | 1 | 0 | 3 | 167.227 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0334138A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TAAR1-2-E | Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4320 | 0.63 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TAAR1_HUMAN | Q96RJ0 | Trace Amine-associated Receptor 1, Human | 4320 | 0.63 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Amine ligand-binding receptors | |
| G alpha (s) signalling events |
