| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 18 | Yes |
Popular Name: 4-Iodo-n-(2-pyrrolidin-1-yl-ethyl)-benzenesulfonamide hydrochloride 4-Iodo-n-(2-pyrrolidin-1-yl-ethy…
Find On: PubMed — Wikipedia — Google
CAS Number: 77283-49-9
| 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) | 2.52 | 5.08 | -44.05 | 2 | 4 | 1 | 51 | 381.259 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.52 | 2.63 | -7.28 | 1 | 4 | 0 | 49 | 380.251 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 4 | 0.65 | Binding ≤ 10μM |
| Z100491-2-O | Sigma 2 Receptor (cluster #2 Of 2), Other | Other | 1002 | 0.47 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 4.25 | 0.65 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 1002 | 0.47 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 4.25 | 0.65 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.