UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-(2,5-ditert-butylpyrazol-3-yl)-1,4-dioxane-2-carboxamide (2S)-N-(2,5-ditert-butylpyrazol-…

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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) 2.45 6.82 -12.79 1 6 0 65 309.41 4 ↓

Analogs

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Popular Name: (2R)-N-(2,5-ditert-butylpyrazol-3-yl)-1,4-dioxane-2-carboxamide (2R)-N-(2,5-ditert-butylpyrazol-…

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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) 2.45 6.82 -12.79 1 6 0 65 309.41 4 ↓

Analogs

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Popular Name: (2S)-N-[2-(2-cyanoethyl)-5-methyl-pyrazol-3-yl]-1,4-dioxane-2-carboxamide (2S)-N-[2-(2-cyanoethyl)-5-methy…

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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) -1.00 4.1 -16.39 1 7 0 89 264.285 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(2-cyanoethyl)-5-methyl-pyrazol-3-yl]-1,4-dioxane-2-carboxamide (2R)-N-[2-(2-cyanoethyl)-5-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.00 4.1 -16.29 1 7 0 89 264.285 4 ↓

Parameters Provided:

ring.id = 436109
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 436109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=436109&filter.purchasability=annotated

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