UCSF
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Analogs

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Popular Name: Tetrachloro-p-benzoquinone Tetrachloro-p-benzoquinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-12-E Acetylcholinesterase (cluster #12 Of 12), Eukaryotic Eukaryotes 163 0.79 Binding ≤ 10μM
CHLE-5-E Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 268 0.77 Binding ≤ 10μM
EST1-3-E Carboxylesterase (cluster #3 Of 7), Eukaryotic Eukaryotes 84 0.83 Binding ≤ 10μM
EST2-4-E Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 57 0.85 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) 2.98 4.81 -1.46 0 2 0 34 245.876 0 ↓

Analogs

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Popular Name: 3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione 3,4,5,6-tetrachlorocyclohexa-3,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-12-E Acetylcholinesterase (cluster #12 Of 12), Eukaryotic Eukaryotes 1670 0.67 Binding ≤ 10μM
CHLE-5-E Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 3200 0.64 Binding ≤ 10μM
EST1-3-E Carboxylesterase (cluster #3 Of 7), Eukaryotic Eukaryotes 5440 0.61 Binding ≤ 10μM
EST2-4-E Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 875 0.71 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) 2.98 0.79 -2.21 0 2 0 34 245.876 0 ↓

Analogs

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Popular Name: Quinone Quinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-12-E Acetylcholinesterase (cluster #12 Of 12), Eukaryotic Eukaryotes 955 1.05 Binding ≤ 10μM
CASP1-3-E Caspase-1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 0.97 Binding ≤ 10μM
CHLE-5-E Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 2050 1.00 Binding ≤ 10μM
Z81034-10-O A2780 (Ovarian Carcinoma Cells) (cluster #10 Of 10), Other Other 7800 0.89 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) 0.56 2.78 -5.78 0 2 0 34 108.096 0 ↓

Parameters Provided:

target.name = ACES-12-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 'ACES-12-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=ACES-12-E&target.type=B10&filter.purchasability=purchasable

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