| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 11th, 2006 | 18 | Yes |
Popular Name: 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide hydrochloride 4-bromo-N-[2-(diethylamino)ethyl…
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CAS Number: 108725-36-6
| 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) | 2.60 | 4.8 | -43.21 | 2 | 4 | 1 | 51 | 336.275 | 7 | ↓ |
| Hi High (pH 8-9.5) | 2.60 | 2.68 | -7.27 | 1 | 4 | 0 | 49 | 335.267 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 10 | 0.62 | Binding ≤ 10μM |
| Z100491-2-O | Sigma 2 Receptor (cluster #2 Of 2), Other | Other | 2826 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 10.1 | 0.62 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 2826 | 0.43 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 10.1 | 0.62 | Binding ≤ 10μM |
