UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37981882
37981882
37981883
37981883

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Popular Name: (3R)-N-methyl-1,1-dioxo-N-[2-[(2S)-2-piperidyl]ethyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[2-[(2…

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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) 0.81 1.25 -51.74 2 4 1 54 261.411 4 ↓
Mid Mid (pH 6-8) 0.81 3.74 -130.45 3 4 2 55 262.419 4 ↓

Analogs

37981882
37981882
37981883
37981883

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1,1-dioxo-N-[2-[(2R)-2-piperidyl]ethyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[2-[(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.81 1.24 -50.26 2 4 1 54 261.411 4 ↓
Mid Mid (pH 6-8) 0.81 3.75 -130.04 3 4 2 55 262.419 4 ↓

Parameters Provided:

ring.id = 117688
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 = 117688 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=117688&filter.purchasability=annotated

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