UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-(2-isoindolin-2-ylethyl)-1,1-dioxo-thiolan-3-amine (3R)-N-(2-isoindolin-2-ylethyl)-…

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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) 0.63 3.44 -52.52 2 4 1 51 281.401 4 ↓
Hi High (pH 8-9.5) 0.63 0.88 -12.18 1 4 0 49 280.393 4 ↓
Mid Mid (pH 6-8) 0.63 4.6 -153.63 3 4 2 55 282.409 4 ↓

Analogs

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Popular Name: (3S)-N-(2-isoindolin-2-ylethyl)-1,1-dioxo-thiolan-3-amine (3S)-N-(2-isoindolin-2-ylethyl)-…

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) 0.63 3.47 -53.95 2 4 1 51 281.401 4 ↓
Hi High (pH 8-9.5) 0.63 0.91 -12.92 1 4 0 49 280.393 4 ↓
Mid Mid (pH 6-8) 0.63 4.62 -153.88 3 4 2 55 282.409 4 ↓

Parameters Provided:

ring.id = 55586
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 = 55586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=55586&filter.purchasability=annotated

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