UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-N-[2-(8-azaspiro[4.5]decan-8-yl)ethyl]-1-cyclopropyl-ethanamine (1S)-N-[2-(8-azaspiro[4.5]decan-…

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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) 3.21 9.45 -116.77 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.21 8.28 -33.91 2 2 1 16 251.438 5 ↓
Hi High (pH 8-9.5) 3.21 7.21 -35.98 2 2 1 20 251.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(8-azaspiro[4.5]decan-8-yl)ethyl]-1-cyclopropyl-ethanamine (1R)-N-[2-(8-azaspiro[4.5]decan-…

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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) 3.21 9.55 -116.03 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.21 7.3 -35.57 2 2 1 20 251.438 5 ↓
Hi High (pH 8-9.5) 3.21 8.39 -33.96 2 2 1 16 251.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-N-(cyclopropylmethyl)ethanamine 2-(8-azaspiro[4.5]decan-8-yl)-N-…

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) 2.53 9.1 -117.79 3 2 2 21 238.419 5 ↓
Hi High (pH 8-9.5) 2.53 6.87 -37.53 2 2 1 20 237.411 5 ↓
Hi High (pH 8-9.5) 2.53 7.75 -33.69 2 2 1 16 237.411 5 ↓

Parameters Provided:

ring.id = 319897
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 = 319897 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=319897&filter.purchasability=annotated

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