| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 20th, 2008 | 26 | Yes |
Popular Name: 2-isoindolin-2-ylethylBLAH 2-isoindolin-2-ylethylBLAH
| 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) | 3.76 | 9.84 | -42.37 | 2 | 3 | 1 | 23 | 344.482 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.76 | 7.42 | -6.14 | 1 | 3 | 0 | 22 | 343.474 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.76 | 12.22 | -123.81 | 3 | 3 | 2 | 25 | 345.49 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.76 | 10.05 | -42.77 | 2 | 3 | 1 | 23 | 344.482 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 85 | 0.38 | Binding ≤ 10μM |
| DRD2-20-E | Dopamine D2 Receptor (cluster #20 Of 24), Eukaryotic | Eukaryotes | 2000 | 0.31 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 141 | 0.37 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 2000 | 0.31 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 141 | 0.37 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events |
