UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 0.37 1.33 -38.5 2 4 1 38 215.317 2 ↓
Hi High (pH 8-9.5) 0.37 -0.01 -3.31 1 4 0 34 214.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 0.37 1.3 -39.58 2 4 1 38 215.317 2 ↓
Hi High (pH 8-9.5) 0.37 0.15 -3.76 1 4 0 34 214.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[[(4S)-1,3-dioxan-4-yl…

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) 0.37 1.54 -37.72 2 4 1 38 215.317 2 ↓
Hi High (pH 8-9.5) 0.37 0.38 -3.37 1 4 0 34 214.309 2 ↓

Parameters Provided:

ring.id = 255721
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 = 255721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=255721&filter.purchasability=annotated

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