UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(2,4-dinitrophenyl)thio]-2,4-dinitrobenzene 1-[(2,4-dinitrophenyl)thio]-2,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR1-3-E Thioredoxin Reductase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 4000 0.30 Binding ≤ 10μM
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.30 Binding ≤ 10μM
TRXR3-1-E Thioredoxin Reductase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.30 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) 3.60 11.05 -14.05 0 12 0 183 366.267 6 ↓

Analogs

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Popular Name: DNC006446 DNC006446

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And 7 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR1-3-E Thioredoxin Reductase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
TRXR3-1-E Thioredoxin Reductase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.53 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) 1.86 4 -8.26 0 8 0 117 226.173 2 ↓

Analogs

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Popular Name: Cladospironebisepoxide Cladospironebisepoxide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR1-1-E Thioredoxin Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
TRXR2-1-E Thioredoxin Reductase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
TRXR3-1-E Thioredoxin Reductase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1500 0.30 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 2000 0.30 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) 0.97 2.96 -27.02 2 7 0 101 366.325 0 ↓

Parameters Provided:

annotation.name = TRXR3_HUMAN
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 'TRXR3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=TRXR3_HUMAN&filter.purchasability=purchasable

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