| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 24 | Yes |
Popular Name: (3S)-1-[(Z)-4-(3-methyl-2-thienyl)-4-(2-thienyl)but-3-enyl]piperidine-3-carboxylic (3S)-1-[(Z)-4-(3-methyl-2-thieny…
None
| 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) | 4.26 | 12.43 | -55.24 | 1 | 3 | 0 | 45 | 361.532 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5010090 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| S6A11-1-E | GABA Transporter 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 60 | 0.42 | Functional ≤ 10μM |
| S6A13-1-E | GABA Transporter 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 60 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| S6A13_RAT | P31646 | GABA Transporter 2, Rat | 60 | 0.42 | Functional ≤ 10μM |
| S6A11_RAT | P31647 | GABA Transporter 3, Rat | 60 | 0.42 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Na+/Cl- dependent neurotransmitter transporters | |
| Reuptake of GABA |
