UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrrol-3-yl)ethanone 2-(8-azaspiro[4.5]decan-8-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) 2.29 10.25 -35.65 1 3 1 26 261.389 3 ↓
Mid Mid (pH 6-8) 2.29 8.06 -7.63 0 3 0 25 260.381 3 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone 2-(8-azaspiro[4.5]decan-8-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) 2.73 11.24 -35.1 1 3 1 26 289.443 3 ↓
Mid Mid (pH 6-8) 2.73 9.05 -7.24 0 3 0 25 288.435 3 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone 2-(8-azaspiro[4.5]decan-8-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) 2.66 9.66 -34.99 2 3 1 37 275.416 3 ↓
Mid Mid (pH 6-8) 2.66 7.47 -6.54 1 3 0 36 274.408 3 ↓

Parameters Provided:

ring.id = 318577
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 = 318577 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=318577&filter.purchasability=annotated

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