| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 27 | Yes |
Popular Name: 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazol-2-one 3-[5-(4-cyclohexylpiperazin-1-yl…
| 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) | 4.76 | 11.5 | -42.72 | 1 | 4 | 1 | 30 | 388.601 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.76 | 9.18 | -8.33 | 0 | 4 | 0 | 28 | 387.593 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.76 | 11.44 | -41.19 | 1 | 4 | 1 | 30 | 388.601 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 5 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 4.98 | 0.43 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 4.98 | 0.43 | Binding ≤ 10μM |
