| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 7 | No |
| 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) | -1.12 | 0.85 | -67.26 | 3 | 3 | 0 | 68 | 101.105 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Therapy | GABA agonist, GABA uptake inhibitor | SMDC MicroSource |
| PUBCHEM_PATENT_ID | US4001411; US4113867; US4141978; US4196291 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRR1-4-E | GABA Receptor Rho-1 Subunit (cluster #4 Of 4), Eukaryotic | Eukaryotes | 600 | 1.24 | Functional ≤ 10μM |
| GBRR2-2-E | GABA Receptor Rho-2 Subunit (cluster #2 Of 3), Eukaryotic | Eukaryotes | 600 | 1.24 | Functional ≤ 10μM |
| GBRR3-1-E | GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 600 | 1.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRR1_HUMAN | P24046 | GABA Receptor Rho-1 Subunit, Human | 400 | 1.28 | Functional ≤ 10μM |
| GBRR2_HUMAN | P28476 | GABA Receptor Rho-2 Subunit, Human | 400 | 1.28 | Functional ≤ 10μM |
| GBRR3_HUMAN | A8MPY1 | GABA Receptor Rho-3 Subunit, Human | 600 | 1.24 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| GABA A (rho) receptor activation | |
| Ligand-gated ion channel transport |
No pre-computed analogs available. Try a structural similarity search.