UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-hydroxy-2-[[(2S)-2-(p-tolyl)pyrrolidin-1-yl]methyl]pyran-4-one 5-hydroxy-2-[[(2S)-2-(p-tolyl)py…

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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) 2.01 7.98 -52.49 2 4 1 55 286.351 3 ↓
Hi High (pH 8-9.5) 2.01 7.03 -54.27 0 4 -1 57 284.335 3 ↓
Mid Mid (pH 6-8) 2.01 8.84 -67.23 1 4 0 58 285.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-hydroxy-2-[[(2R)-2-(p-tolyl)pyrrolidin-1-yl]methyl]pyran-4-one 5-hydroxy-2-[[(2R)-2-(p-tolyl)py…

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) 2.01 7.31 -50.5 2 4 1 55 286.351 3 ↓
Hi High (pH 8-9.5) 2.01 5.88 -52.8 0 4 -1 57 284.335 3 ↓
Mid Mid (pH 6-8) 2.01 5.01 -14.04 1 4 0 54 285.343 3 ↓

Parameters Provided:

ring.id = 434270
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 = 434270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=434270&filter.purchasability=annotated

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