UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(3S)-3-methylpyrrolidin-3-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(3S…

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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) 2.59 6.35 -41.76 2 3 1 37 265.421 1 ↓

Analogs

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Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(3R)-3-methylpyrrolidin-3-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(3R…

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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) 2.59 6.31 -46.98 2 3 1 37 265.421 1 ↓

Analogs

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Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(3S)-3-ethylpyrrolidin-3-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(3S…

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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) 2.92 6.89 -48.58 2 3 1 37 279.448 2 ↓

Analogs

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Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(3R)-3-ethylpyrrolidin-3-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(3R…

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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) 2.92 6.85 -45.65 2 3 1 37 279.448 2 ↓

Analogs

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Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(3S)-3-propylpyrrolidin-3-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(3S…

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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) 3.48 7.68 -48.87 2 3 1 37 293.475 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(3R)-3-propylpyrrolidin-3-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(3R…

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) 3.48 7.62 -45.92 2 3 1 37 293.475 3 ↓

Parameters Provided:

ring.id = 305816
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 = 305816 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=305816&filter.purchasability=annotated

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