UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(1,5-dimethylpyrazole-3-carbonyl)-3,3-dimethyl-piperazin-2-one 4-(1,5-dimethylpyrazole-3-carbon…

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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) 0.06 -1.22 -13.61 1 6 0 67 250.302 1 ↓

Analogs

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Popular Name: 4-(1-tert-butyl-5-methyl-pyrazole-3-carbonyl)piperazin-2-one 4-(1-tert-butyl-5-methyl-pyrazol…

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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) 0.94 3.1 -12.6 1 6 0 67 264.329 2 ↓

Analogs

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Popular Name: 4-(1-tert-butyl-5-isopropyl-pyrazole-3-carbonyl)piperazin-2-one 4-(1-tert-butyl-5-isopropyl-pyra…

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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) 2.00 4.2 -11.99 1 6 0 67 292.383 3 ↓

Analogs

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Popular Name: 4-(1-isopropylpyrazole-3-carbonyl)piperazin-2-one 4-(1-isopropylpyrazole-3-carbony…

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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) 0.27 2.25 -12.41 1 6 0 67 236.275 2 ↓

Parameters Provided:

ring.id = 98333
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 = 98333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98333&filter.purchasability=annotated

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