UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43705006
43705006
43705007
43705007

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Popular Name: (3R)-N-methyl-N-[[(2R)-oxiran-2-yl]methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-methyl-N-[[(2R)-oxiran-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) -0.30 0.43 -56.46 1 4 1 51 206.287 3 ↓
Hi High (pH 8-9.5) -0.30 -1.83 -13.82 0 4 0 50 205.279 3 ↓

Analogs

43705006
43705006
43705007
43705007

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-methyl-N-[[(2S)-oxiran-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) -0.30 0.42 -55.59 1 4 1 51 206.287 3 ↓
Hi High (pH 8-9.5) -0.30 -2.09 -13.12 0 4 0 50 205.279 3 ↓

Parameters Provided:

ring.id = 117632
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 = 117632 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=117632&filter.purchasability=annotated

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