UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: (2R)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1,3-diazaspiro[4.4]nonan-4-one (2R)-2-(5-methoxy-2,3-dihydro-1,…

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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) 1.84 3.88 -10.08 1 6 0 60 318.373 2 ↓
Lo Low (pH 4.5-6) 1.84 5.12 -49.02 2 6 1 65 319.381 2 ↓

Analogs

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Popular Name: (2S)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-1,3-diazaspiro[4.4]nonan-4-one (2S)-2-(5-methoxy-2,3-dihydro-1,…

Find On: PubMed — Wikipedia — Google

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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) 1.84 3.97 -13.32 1 6 0 60 318.373 2 ↓
Lo Low (pH 4.5-6) 1.84 5.13 -49.98 2 6 1 65 319.381 2 ↓

Parameters Provided:

ring.id = 451088
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 = 451088 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=451088&filter.purchasability=annotated

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