UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-ketochromene-3-carboxylic-acid-benzyl-ester 2-ketochromene-3-carboxylic-acid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O93874-1-F 17-beta-hydroxysteroid-dehydrogenase (cluster #1 Of 1), Fungal Fungi 8000 0.34 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) 3.37 3.68 -17.65 0 4 0 56 280.279 4 ↓

Analogs

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Popular Name: (E)-3-phenylacrylic-acid-phthalimidomethyl-ester (E)-3-phenylacrylic-acid-phthali…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O93874-1-F 17-beta-hydroxysteroid-dehydrogenase (cluster #1 Of 1), Fungal Fungi 10000 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) 3.73 9.18 -13.55 0 5 0 65 307.305 5 ↓

Analogs

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Popular Name: 2-propenoic acid, 3-phenyl-, 1-naphthalenyl ester 2-propenoic acid, 3-phenyl-, 1-n…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O93874-1-F 17-beta-hydroxysteroid-dehydrogenase (cluster #1 Of 1), Fungal Fungi 10000 0.33 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) 4.79 3.35 -9.8 0 2 0 26 274.319 4 ↓

Analogs

4803379
4803379

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Popular Name: Benzyl cinnamate Benzyl cinnamate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O93874-1-F 17-beta-hydroxysteroid-dehydrogenase (cluster #1 Of 1), Fungal Fungi 7000 0.40 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) 4.12 10.36 -6.26 0 2 0 26 238.286 5 ↓

Analogs

4319966
4319966

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Popular Name: 2-(1,3-dioxoisoindolin-2-yl)ethyl 2-(1,3-dioxoisoindolin-2-yl)ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O93874-1-F 17-beta-hydroxysteroid-dehydrogenase (cluster #1 Of 1), Fungal Fungi 5000 0.31 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) 3.74 9.96 -12.71 0 5 0 65 321.332 6 ↓

Parameters Provided:

annotation.name = O93874_CURLU
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 'O93874\\_CURLU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=O93874_CURLU&filter.purchasability=purchasable

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