| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 11th, 2005 | 13 | Yes |
(+/-)-4-Amino-3-(5-chloro-2-thienyl)-butanoic acid
4-amino-3- (5-chlorothien-2-yl)butanoic acid
4-Amino-3-(5-chloro-thiophen-2-yl)-butyric acid
| 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) | -0.87 | 4.28 | -62.04 | 3 | 3 | 0 | 68 | 219.693 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Therapy | GABAb central agonist, GABAb gp illeum antagonist | SMDC MicroSource |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GABR1-2-E | GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 610 | 0.67 | Binding ≤ 10μM |
| GABR2-2-E | GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 610 | 0.67 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GABR1_RAT | Q9Z0U4 | GABA-B Receptor 1, Rat | 610 | 0.67 | Binding ≤ 1μM |
| GABR2_RAT | O88871 | GABA-B Receptor 2, Rat | 610 | 0.67 | Binding ≤ 1μM |
| GABR1_RAT | Q9Z0U4 | GABA-B Receptor 1, Rat | 610 | 0.67 | Binding ≤ 10μM |
| GABR2_RAT | O88871 | GABA-B Receptor 2, Rat | 610 | 0.67 | Binding ≤ 10μM |
