UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11821737
11821737

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Popular Name: 3-[(3S)-1-(3-isoxazolidin-2-ylpropanoyl)-3-piperidyl]-N-methyl-N-[2-(2-pyridyl)ethyl]propanamide 3-[(3S)-1-(3-isoxazolidin-2-ylpr…

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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) 1.35 -2.33 -13.45 0 7 0 66 402.539 9 ↓
Lo Low (pH 4.5-6) 1.35 -2.19 -39.41 1 7 1 67 403.547 9 ↓

Analogs

11821736
11821736

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Popular Name: 3-[(3R)-1-(3-isoxazolidin-2-ylpropanoyl)-3-piperidyl]-N-methyl-N-[2-(2-pyridyl)ethyl]propanamide 3-[(3R)-1-(3-isoxazolidin-2-ylpr…

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) 1.35 -2.41 -13.84 0 7 0 66 402.539 9 ↓
Lo Low (pH 4.5-6) 1.35 -2.28 -39.86 1 7 1 67 403.547 9 ↓

Parameters Provided:

ring.id = 54375
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 = 54375 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=54375&filter.purchasability=annotated

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