| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2005 | 25 | Yes |
Popular Name: 1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride 1-(4,4-Diphenylbut-3-en-1-yl)pip…
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CAS Numbers: 85375-15-1 , 85375-15-1; 85375-85-5 , 85375-85-5 , [85375-15-1]
1-(4,4-Diphenyl-3-butenyl)-3-piperidinecarboxylic acid hydrochloride
1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylicacidhydrochloride
1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid hydrochloride
| 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) | 4.08 | 14.51 | -49.28 | 1 | 3 | 0 | 45 | 335.447 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A1-1-E | GABA Transporter 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 72 | 0.40 | Binding ≤ 10μM |
| SC6A1-1-E | GABA Transporter 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 692 | 0.34 | Binding ≤ 10μM |
| S6A11-1-E | GABA Transporter 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 330 | 0.36 | Functional ≤ 10μM |
| S6A12-1-E | Betaine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 330 | 0.36 | Functional ≤ 10μM |
| S6A13-1-E | GABA Transporter 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 330 | 0.36 | Functional ≤ 10μM |
| SC6A1-1-E | GABA Transporter 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 130 | 0.39 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 5), Other | Other | 10000 | 0.28 | Binding ≤ 10μM |
| Z50597-12-O | Rattus Norvegicus (cluster #12 Of 12), Other | Other | 110 | 0.39 | Functional ≤ 10μM |
| Z50597-12-O | Rattus Norvegicus (cluster #12 Of 12), Other | Other | 200 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A1_MOUSE | P31648 | GABA Transporter 1, Mouse | 691.830971 | 0.34 | Binding ≤ 1μM |
| SC6A1_HUMAN | P30531 | GABA Transporter 1, Human | 200 | 0.38 | Binding ≤ 1μM |
| SC6A1_RAT | P23978 | GABA Transporter 1, Rat | 328 | 0.36 | Binding ≤ 1μM |
| SC6A1_MOUSE | P31648 | GABA Transporter 1, Mouse | 691.830971 | 0.34 | Binding ≤ 10μM |
| SC6A1_HUMAN | P30531 | GABA Transporter 1, Human | 200 | 0.38 | Binding ≤ 10μM |
| SC6A1_RAT | P23978 | GABA Transporter 1, Rat | 328 | 0.36 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 10000 | 0.28 | Binding ≤ 10μM |
| S6A12_RAT | P48056 | Betaine Transporter, Rat | 330 | 0.36 | Functional ≤ 10μM |
| SC6A1_HUMAN | P30531 | GABA Transporter 1, Human | 130 | 0.39 | Functional ≤ 10μM |
| SC6A1_RAT | P23978 | GABA Transporter 1, Rat | 330 | 0.36 | Functional ≤ 10μM |
| S6A13_RAT | P31646 | GABA Transporter 2, Rat | 330 | 0.36 | Functional ≤ 10μM |
| S6A11_RAT | P31647 | GABA Transporter 3, Rat | 330 | 0.36 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 100 | 0.39 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Amino acid transport across the plasma membrane | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Reuptake of GABA |
