| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 17th, 2006 | 29 | Yes |
| 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) | 4.55 | 9.72 | -13.84 | 1 | 6 | 0 | 73 | 390.439 | 8 | ↓ |
| Lo Low (pH 4.5-6) | 4.55 | 10.16 | -38.15 | 2 | 6 | 1 | 75 | 391.447 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1-1-E | GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 4 | 0.41 | Binding ≤ 10μM |
| GBRA2-1-E | GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 4 | 0.41 | Binding ≤ 10μM |
| GBRA3-1-E | GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 6 | 0.40 | Binding ≤ 10μM |
| GBRA5-3-E | GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic | Eukaryotes | 5 | 0.40 | Binding ≤ 10μM |
| GBRB3-1-E | GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 6 | 0.40 | Binding ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic | Eukaryotes | 6 | 0.40 | Binding ≤ 10μM |
| Z104301-1-O | GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other | Other | 5 | 0.40 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 4.1 | 0.40 | Binding ≤ 1μM |
| GBRA2_HUMAN | P47869 | GABA Receptor Alpha-2 Subunit, Human | 4.2 | 0.40 | Binding ≤ 1μM |
| GBRA3_HUMAN | P34903 | GABA Receptor Alpha-3 Subunit, Human | 6 | 0.40 | Binding ≤ 1μM |
| GBRA5_HUMAN | P31644 | GABA Receptor Alpha-5 Subunit, Human | 4.5 | 0.40 | Binding ≤ 1μM |
| GBRB3_HUMAN | P28472 | GABA Receptor Beta-3 Subunit, Human | 4.1 | 0.40 | Binding ≤ 1μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 4.1 | 0.40 | Binding ≤ 1μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 1 | 0.43 | Binding ≤ 1μM |
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 4.1 | 0.40 | Binding ≤ 10μM |
| GBRA2_HUMAN | P47869 | GABA Receptor Alpha-2 Subunit, Human | 4.2 | 0.40 | Binding ≤ 10μM |
| GBRA3_HUMAN | P34903 | GABA Receptor Alpha-3 Subunit, Human | 6 | 0.40 | Binding ≤ 10μM |
| GBRA5_HUMAN | P31644 | GABA Receptor Alpha-5 Subunit, Human | 4.5 | 0.40 | Binding ≤ 10μM |
| GBRB3_HUMAN | P28472 | GABA Receptor Beta-3 Subunit, Human | 4.1 | 0.40 | Binding ≤ 10μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 4.1 | 0.40 | Binding ≤ 10μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 1 | 0.43 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| GABA A receptor activation | |
| Ligand-gated ion channel transport |
