UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11840731
11840731
34698956
34698956
34698957
34698957

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Popular Name: [(5R)-9-[(4-isopropylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-pyridyl)methanone [(5R)-9-[(4-isopropylphenyl)meth…

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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) 3.75 1.41 -47.35 1 4 1 38 378.54 4 ↓

Analogs

34698956
34698956
34698957
34698957
11840729
11840729

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Popular Name: [(5S)-9-[(4-isopropylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-pyridyl)methanone [(5S)-9-[(4-isopropylphenyl)meth…

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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) 3.75 1.39 -42.79 1 4 1 38 378.54 4 ↓

Analogs

12210481
12210481

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Popular Name: [(5R)-9-[(2-fluoro-5-methoxy-phenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-pyridyl)methanone [(5R)-9-[(2-fluoro-5-methoxy-phe…

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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) 2.39 0.95 -39.6 1 5 1 47 384.475 4 ↓

Analogs

12210478
12210478

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Popular Name: [(5S)-9-[(2-fluoro-5-methoxy-phenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-pyridyl)methanone [(5S)-9-[(2-fluoro-5-methoxy-phe…

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) 2.39 1.37 -42.59 1 5 1 47 384.475 4 ↓

Parameters Provided:

ring.id = 58945
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 = 58945 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=58945&filter.purchasability=annotated

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