UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[4-(1,3-dioxolan-2-yl)-1-piperidyl]-N-(ethylcarbamoyl)propanamide (2R)-2-[4-(1,3-dioxolan-2-yl)-1-…

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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) 0.38 4.06 -47.86 3 7 1 81 300.379 4 ↓
Hi High (pH 8-9.5) 0.38 1.81 -20.05 2 7 0 80 299.371 4 ↓

Analogs

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Popular Name: (2S)-2-[4-(1,3-dioxolan-2-yl)-1-piperidyl]-N-(ethylcarbamoyl)propanamide (2S)-2-[4-(1,3-dioxolan-2-yl)-1-…

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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) 0.38 4 -48.26 3 7 1 81 300.379 4 ↓
Hi High (pH 8-9.5) 0.38 1.8 -19.2 2 7 0 80 299.371 4 ↓

Analogs

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Popular Name: 5-[[4-(1,3-dioxolan-2-yl)-1-piperidyl]sulfonyl]pentanenitrile 5-[[4-(1,3-dioxolan-2-yl)-1-pipe…

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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) 0.53 3.85 -16.59 0 6 0 80 302.396 6 ↓

Parameters Provided:

ring.id = 331542
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 = 331542 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=331542&filter.purchasability=annotated

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