UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Ethacrynic acid Ethacrynic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSTA1-1-E Glutathione S-transferase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
GSTP1-1-E Glutathione S-transferase Pi (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.40 Binding ≤ 10μM
Z50418-1-O Trypanosoma Brucei (cluster #1 Of 3), Other Other 3300 0.40 ADME/T ≤ 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) 3.44 8.56 -45.9 0 4 -1 66 302.133 6 ↓

Analogs

8234408
8234408

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Popular Name: S-hexylglutathione S-hexylglutathione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSTA1-1-E Glutathione S-transferase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.33 Binding ≤ 10μM
GSTM1-1-E Glutathione S-transferase Mu 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
GSTP1-1-E Glutathione S-transferase Pi (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.27 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) -2.99 -5.94 -91.78 5 9 -1 166 390.482 15 ↓

Analogs

8234408
8234408

Draw Identity 99% 90% 80% 70%

Popular Name: S-Hexylglutathione S-Hexylglutathione

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSTA1-1-E Glutathione S-transferase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.33 Binding ≤ 10μM
GSTM1-1-E Glutathione S-transferase Mu 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
GSTP1-1-E Glutathione S-transferase Pi (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.27 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) -2.99 -5.97 -96.42 5 9 -1 166 390.482 15 ↓

Analogs

8234408
8234408

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Popular Name: CPD0-1455; S-hexyl glutathione CPD0-1455; S-hexyl glutathione

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSTA1-1-E Glutathione S-transferase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.33 Binding ≤ 10μM
GSTM1-1-E Glutathione S-transferase Mu 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
GSTP1-1-E Glutathione S-transferase Pi (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.27 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) -2.99 -5.91 -96.16 5 9 -1 166 390.482 15 ↓

Analogs

8234408
8234408

Draw Identity 99% 90% 80% 70%

Popular Name: CPD0-1455; S-hexyl glutathione CPD0-1455; S-hexyl glutathione

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSTA1-1-E Glutathione S-transferase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.33 Binding ≤ 10μM
GSTM1-1-E Glutathione S-transferase Mu 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
GSTP1-1-E Glutathione S-transferase Pi (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.27 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) -2.99 -5.97 -92.53 5 9 -1 166 390.482 15 ↓

Parameters Provided:

target.name = GSTA1-1-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 'GSTA1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=GSTA1-1-E&target.type=B10&filter.purchasability=purchasable

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