| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2009 | 22 | Yes |
Popular Name: 2-[1-[4-(4-pyridyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine 2-[1-[4-(4-pyridyl)butyl]-3,6-di…
| 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) | 2.46 | 10.74 | -45.65 | 1 | 3 | 1 | 30 | 294.422 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.46 | 8.41 | -8.35 | 0 | 3 | 0 | 29 | 293.414 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 2.46 | 11.17 | -89.08 | 2 | 3 | 2 | 31 | 295.43 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 45 | 0.47 | Binding ≤ 10μM |
| DRD2-20-E | Dopamine D2 Receptor (cluster #20 Of 24), Eukaryotic | Eukaryotes | 322 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 322 | 0.41 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 44.5 | 0.47 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 322 | 0.41 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 44.5 | 0.47 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events |
