UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-hydroxy-1-phenyl-hept-3-en-2-one 1-hydroxy-1-phenyl-hept-3-en-2-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 98 0.65 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) 3.08 8.05 -3.92 0 2 0 34 204.269 6 ↓

Analogs

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Popular Name: 3,5-Di-tert-butyl-o-benzoquinone 3,5-Di-tert-butyl-o-benzoquinone

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And 21 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 89 0.62 Binding ≤ 10μM
EST2-4-E Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 1350 0.51 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) 3.83 7.85 -7.94 0 2 0 34 220.312 2 ↓

Analogs

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Popular Name: 1,4-diphenylbutane-2,3-dione 1,4-diphenylbutane-2,3-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 3080 0.43 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) 2.26 2.34 -6.19 0 2 0 34 238.286 5 ↓

Analogs

5819582
5819582

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Popular Name: 4,5-Octanedione 4,5-Octanedione

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 8060 0.71 Binding ≤ 10μM
EST2-2-E Carboxylesterase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 4670 0.75 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) 1.53 5.02 -2.74 0 2 0 34 142.198 5 ↓

Analogs

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Popular Name: LS-96805 LS-96805

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4800 0.32 Binding ≤ 10μM
FAAH1-2-E Anandamide Amidohydrolase (cluster #2 Of 7), Eukaryotic Eukaryotes 82 0.43 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) 8.36 14.67 -3.83 0 1 0 17 334.466 16 ↓

Parameters Provided:

target.name = EST1-2-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 'EST1-2-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=EST1-2-E&target.type=B10&filter.purchasability=purchasable

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