UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(8-quinolylthio)-N-[(E)-(3,4,5-trimethoxybenzylidene)amino]acetamide 2-(8-quinolylthio)-N-[(E)-(3,4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.32 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) 3.03 -0.72 -25.52 1 7 0 82 411.483 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-quinolylthio)-N-[(E)-(3,4,5-trimethoxybenzylidene)amino]acetamide 2-(2-quinolylthio)-N-[(E)-(3,4,5…

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Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 140 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) 3.59 -0.85 -18.7 1 7 0 82 411.483 8 ↓
Lo Low (pH 4.5-6) 3.59 -0.71 -45.84 2 7 1 83 412.491 8 ↓

Analogs

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Popular Name: 2-[(2-methyl-4-quinolyl)thio]-N-[(E)-(3,4,5-trimethoxybenzylidene)amino]acetamide 2-[(2-methyl-4-quinolyl)thio]-N-…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.37 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) 3.75 8.12 -23.06 1 7 0 82 425.51 8 ↓
Lo Low (pH 4.5-6) 3.75 8.39 -47.49 2 7 1 83 426.518 8 ↓

Parameters Provided:

annotation.name = PDE10_MOUSE
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 'PDE10\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=PDE10_MOUSE&filter.purchasability=purchasable

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