UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49443011
49443011

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Popular Name: (9aR)-2-(1H-pyrazol-4-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (9aR)-2-(1H-pyrazol-4-ylsulfonyl…

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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) 0.35 2.36 -45.27 2 6 1 70 271.366 2 ↓
Mid Mid (pH 6-8) 0.35 0.11 -10.22 1 6 0 69 270.358 2 ↓

Analogs

20255619
20255619
20255618
20255618
37389099
37389099

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Popular Name: (9aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (9aR)-2-[(3,5-dimethyl-1H-pyrazo…

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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) 0.79 3.82 -44.94 2 6 1 70 299.42 2 ↓
Mid Mid (pH 6-8) 0.79 1.56 -9.34 1 6 0 69 298.412 2 ↓

Analogs

36077001
36077001
428609
428609

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Popular Name: (9aR)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (9aR)-2-[(5-methyl-1H-pyrazol-4-…

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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) 0.57 2.75 -48.62 2 6 1 70 285.393 2 ↓
Mid Mid (pH 6-8) 0.57 0.43 -9.85 1 6 0 69 284.385 2 ↓

Parameters Provided:

ring.id = 582618
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 = 582618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582618&filter.purchasability=annotated

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