UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Diisopropyl Fluorophosphate Diisopropyl Fluorophosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-4-E Acetylcholinesterase (cluster #4 Of 12), Eukaryotic Eukaryotes 6000 0.66 Binding ≤ 10μM
EST1-7-E Carboxylesterase (cluster #7 Of 7), Eukaryotic Eukaryotes 50 0.93 Binding ≤ 10μM
PPGB-1-E Lysosomal Protective Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.64 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) 1.15 2.65 -7.48 0 3 0 35 184.147 4 ↓

Analogs

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Popular Name: Benzil Benzil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 830 0.53 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 45 0.64 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) 2.61 1.93 -7.72 0 2 0 34 210.232 3 ↓

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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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:

annotation.name = EST1_PIG
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 'EST1\\_PIG' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=EST1_PIG&filter.purchasability=purchasable

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