UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21143764
21143764

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Popular Name: (3S)-N-(6-dimethylamino-3-pyridyl)-1-oxo-isochroman-3-carboxamide (3S)-N-(6-dimethylamino-3-pyridy…

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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) 1.93 7.99 -21.7 1 6 0 72 311.341 3 ↓
Mid Mid (pH 6-8) 1.93 8.27 -50.7 2 6 1 73 312.349 3 ↓

Analogs

21143761
21143761

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Popular Name: (3R)-N-(6-dimethylamino-3-pyridyl)-1-oxo-isochroman-3-carboxamide (3R)-N-(6-dimethylamino-3-pyridy…

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) 1.93 7.99 -21.68 1 6 0 72 311.341 3 ↓
Mid Mid (pH 6-8) 1.93 8.27 -50.72 2 6 1 73 312.349 3 ↓

Parameters Provided:

ring.id = 82852
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 = 82852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82852&filter.purchasability=annotated

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