UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41664533
41664533
8326375
8326375

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Popular Name: 2-[(4-nitrophenyl)methylamino]butan-1-ol 2-[(4-nitrophenyl)methylamino]bu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSHR-1-E Glutathione Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 4570 0.47 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) 1.69 -1.78 -52.79 3 5 1 82 225.268 6 ↓

Analogs

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Popular Name: N-(4-nitrobenzoyl)glutamic acid N-(4-nitrobenzoyl)glutamic acid

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSHR-1-E Glutathione Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 344 0.43 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) -1.35 -0.15 -107.16 1 9 -2 155 294.219 7 ↓

Parameters Provided:

target.name = GSHR-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 'GSHR-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=GSHR-1-E&target.type=B10&filter.purchasability=purchasable

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