UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DL-2,4-Diaminobutyric acid dihydrochloride DL-2,4-Diaminobutyric acid dihyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 33 1.31 Binding ≤ 10μM

Physical Representations

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
Hi High (pH 8-9.5) 2.50 6.11 -84.93 6 7 2 107 475.637 8 ↓

Analogs

901694
901694

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Popular Name: DL-2,4-DIAMINOBUTYRIC ACID DIHYDROCHLORIDE DL-2,4-DIAMINOBUTYRIC ACID DIHYD…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 33 1.31 Binding ≤ 10μM

Physical Representations

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) -3.96 -1.92 -65 5 4 0 94 118.136 3 ↓
Hi High (pH 8-9.5) 4.34 8.66 -10.34 3 5 0 76 445.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NNC711 NNC711

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.36 Binding ≤ 10μM
S6A12-2-E Betaine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.36 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.36 Binding ≤ 10μM
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 148 0.37 Binding ≤ 10μM

Physical Representations

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) 3.26 12.56 -58.35 1 5 0 66 350.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: gamma-Aminobutyric acid gamma-Aminobutyric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-2-E GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 60 1.44 Binding ≤ 10μM
GABR2-2-E GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 60 1.44 Binding ≤ 10μM
GBRA1-7-E GABA Receptor Alpha-1 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 10000 1.00 Binding ≤ 10μM
GBRA2-8-E GABA Receptor Alpha-2 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA3-8-E GABA Receptor Alpha-3 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA4-7-E GABA Receptor Alpha-4 Subunit (cluster #7 Of 7), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA5-8-E GABA Receptor Alpha-5 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA6-7-E GABA Receptor Alpha-6 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRB1-6-E GABA Receptor Beta-1 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRB2-5-E GABA Receptor Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG1-6-E GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG2-6-E GABA Receptor Gamma-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG3-7-E GABA Receptor Gamma-3 Subunit (cluster #7 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRT-5-E GABA Receptor Theta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 1.03 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 1.06 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 1.06 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA5-4-E GABA Receptor Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRA6-4-E GABA Receptor Alpha-6 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1500 1.16 Functional ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRR1-4-E GABA Receptor Rho-1 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 800 1.22 Functional ≤ 10μM
GBRR2-2-E GABA Receptor Rho-2 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
GBRR3-1-E GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
S6A11-2-E GABA Transporter 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
S6A13-2-E GABA Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
Z104301-3-O GABA-A Receptor; Anion Channel (cluster #3 Of 8), Other Other 49 1.46 Binding ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 5), Other Other 8600 1.01 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 70 1.43 Functional ≤ 10μM

Physical Representations

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) -1.10 0.98 -62.79 3 3 0 68 103.121 3 ↓

Analogs

34644468
34644468
538450
538450

Draw Identity 99% 90% 80% 70%

Popular Name: Tiagabine Tiagabine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.40 Binding ≤ 10μM
S6A11-1-E GABA Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 67 0.40 Functional ≤ 10μM
S6A11-1-E GABA Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 87 0.40 Functional ≤ 10μM
S6A13-1-E GABA Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 67 0.40 Functional ≤ 10μM
S6A13-1-E GABA Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 87 0.40 Functional ≤ 10μM

Physical Representations

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) 4.63 13.64 -49 1 3 0 45 375.559 6 ↓

Analogs

3861497
3861497

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Popular Name: Piperidine-3-carboxylic acid Piperidine-3-carboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-6-E Adenosine Receptor A3 (cluster #6 Of 6), Eukaryotic Eukaryotes 10 1.24 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.79 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8511 0.79 Binding ≤ 10μM
S6A11-2-E GABA Transporter 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
S6A13-2-E GABA Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
Z50597-4-O Rattus Norvegicus (cluster #4 Of 5), Other Other 5200 0.82 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 5000 0.82 Functional ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 8000 0.79 Functional ≤ 10μM

Physical Representations

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) -0.23 2.96 -53.77 2 3 0 57 129.159 1 ↓

Analogs

2141051
2141051

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Popular Name: 3-piperidinecarboxylic acid 3-piperidinecarboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-6-E Adenosine Receptor A3 (cluster #6 Of 6), Eukaryotic Eukaryotes 10 1.24 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4960 0.83 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.79 Binding ≤ 10μM
S6A11-2-E GABA Transporter 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
S6A13-2-E GABA Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.81 Functional ≤ 10μM
Z50597-4-O Rattus Norvegicus (cluster #4 Of 5), Other Other 5200 0.82 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 8000 0.79 Functional ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 9880 0.78 Functional ≤ 10μM

Physical Representations

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) -0.23 3 -54.83 2 3 0 57 129.159 1 ↓

Analogs

3831531
3831531
34644468
34644468

Draw Identity 99% 90% 80% 70%

Popular Name: Tiagabine Tiagabine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A11-1-E GABA Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 87 0.40 Functional ≤ 10μM
S6A13-1-E GABA Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 87 0.40 Functional ≤ 10μM

Physical Representations

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) 4.63 1.11 -53.82 1 3 0 44 375.559 6 ↓

Analogs

3995837
3995837

Draw Identity 99% 90% 80% 70%

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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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
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 200 0.38 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 1910 0.32 Functional ≤ 10μM

Physical Representations

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 14.5 -50.12 1 3 0 45 335.447 6 ↓

Analogs

2379523
2379523

Draw Identity 99% 90% 80% 70%

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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Clustered Target Annotations
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

Physical Representations

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 ↓

Parameters Provided:

annotation.name = S6A13_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'S6A13\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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