UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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
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

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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

8036042
8036042

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Popular Name: DNC001347 DNC001347

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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 5000 0.20 Binding ≤ 10μM
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.19 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5129 0.20 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) 5.36 13.22 -53.24 1 7 0 82 505.611 11 ↓

Parameters Provided:

target.name = S6A13-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'S6A13-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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