| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 26 | Yes |
Popular Name: 4-(2,2-diphenylethyl)-5-(4-piperidyl)isothiazol-3-ol 4-(2,2-diphenylethyl)-5-(4-piper…
| 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) | 3.85 | 9.01 | -65.04 | 3 | 3 | 1 | 49 | 365.522 | 5 | ↓ |
| Mid Mid (pH 6-8) | 4.31 | 8.38 | -77.47 | 2 | 3 | 0 | 53 | 364.514 | 5 | ↓ |
| Mid Mid (pH 6-8) | 4.31 | 7.63 | -51.58 | 3 | 3 | 1 | 50 | 365.522 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1-5-E | GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic | Eukaryotes | 388 | 0.35 | Binding ≤ 10μM |
| GBRB3-1-E | GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 388 | 0.35 | Binding ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic | Eukaryotes | 388 | 0.35 | Binding ≤ 10μM |
| GBRA1-4-E | GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic | Eukaryotes | 720 | 0.33 | Functional ≤ 10μM |
| GBRB3-1-E | GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 720 | 0.33 | Functional ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 720 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1_RAT | P62813 | GABA Receptor Alpha-1 Subunit, Rat | 388 | 0.35 | Binding ≤ 1μM |
| GBRB3_RAT | P63079 | GABA Receptor Beta-3 Subunit, Rat | 388 | 0.35 | Binding ≤ 1μM |
| GBRG2_RAT | P18508 | GABA Receptor Gamma-2 Subunit, Rat | 388 | 0.35 | Binding ≤ 1μM |
| GBRA1_RAT | P62813 | GABA Receptor Alpha-1 Subunit, Rat | 388 | 0.35 | Binding ≤ 10μM |
| GBRB3_RAT | P63079 | GABA Receptor Beta-3 Subunit, Rat | 388 | 0.35 | Binding ≤ 10μM |
| GBRG2_RAT | P18508 | GABA Receptor Gamma-2 Subunit, Rat | 388 | 0.35 | Binding ≤ 10μM |
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 720 | 0.33 | Functional ≤ 10μM |
| GBRB3_HUMAN | P28472 | GABA Receptor Beta-3 Subunit, Human | 720 | 0.33 | Functional ≤ 10μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 720 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| GABA A receptor activation | |
| Ligand-gated ion channel transport |
No pre-computed analogs available. Try a structural similarity search.
