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Analogs

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Popular Name: 2,2,2-TRIFLUOROACETOPHENONE 2,2,2-TRIFLUOROACETOPHENONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-5-E Carboxylesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 4 0.98 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) 2.39 5.31 -4.04 0 1 0 17 174.121 2 ↓

Analogs

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Popular Name: 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACE…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-5-E Carboxylesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
EST2-2-E Carboxylesterase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 9 0.70 Binding ≤ 10μM
FAAH1-4-E Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic Eukaryotes 300 0.57 Binding ≤ 10μM
Q9GPG0-1-E Juvenile Hormone Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.67 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) 4.39 9.25 -5.09 0 1 0 17 256.333 10 ↓

Parameters Provided:

target.name = EST1-5-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 'EST1-5-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=EST1-5-E&target.type=B10&filter.purchasability=purchasable

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