UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-Chloro-3,5-dinitrobenzotrifluoride 4-Chloro-3,5-dinitrobenzotrifluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.42 Binding ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 1300 0.48 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) 3.29 7.16 -5.16 0 6 0 92 270.55 3 ↓

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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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: 5-nitro-2,1,3-benzothiadiazole 5-nitro-2,1,3-benzothiadiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.58 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) 1.97 3.22 -5.92 0 5 0 72 181.176 1 ↓

Analogs

39240406
39240406

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Popular Name: 4,5-dinitrobenzo[1,3]dioxole 4,5-dinitrobenzo[1,3]dioxole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 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) 1.67 5.2 -16.65 0 8 0 110 212.117 2 ↓

Analogs

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Popular Name: 6,7-dinitroquinoxaline 6,7-dinitroquinoxaline

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.50 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) 1.56 4.69 -13.61 0 8 0 117 220.144 2 ↓

Analogs

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Popular Name: 4-NITRO-2,1,3-BENZOTHIADIAZOLE 4-NITRO-2,1,3-BENZOTHIADIAZOLE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.72 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2900 0.65 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) 1.94 3.35 -12.83 0 5 0 72 181.176 1 ↓

Parameters Provided:

annotation.name = TRXR2_PLAF7
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 'TRXR2\\_PLAF7' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=TRXR2_PLAF7&filter.purchasability=purchasable

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