UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12029384
12029384
12029387
12029387
12029391
12029391

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Popular Name: (2S)-6-[(4R)-2-oxo1-oxaspiro[4.5]decane-4-carbonyl]-N-(4-pyrazol-1-ylphenyl)-6-azaspiro[2.5]octane-2 (2S)-6-[(4R)-2-oxo1-oxaspiro[4.5…

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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) 1.94 0.66 -25.58 1 8 0 94 476.577 4 ↓

Analogs

12029387
12029387
12029391
12029391
12029381
12029381

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(4S)-2-oxo1-oxaspiro[4.5]decane-4-carbonyl]-N-(4-pyrazol-1-ylphenyl)-6-azaspiro[2.5]octane-2 (2S)-6-[(4S)-2-oxo1-oxaspiro[4.5…

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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) 1.94 1.14 -24.67 1 8 0 94 476.577 4 ↓

Analogs

12029391
12029391
12029381
12029381
12029384
12029384

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(4R)-2-oxo1-oxaspiro[4.5]decane-4-carbonyl]-N-(4-pyrazol-1-ylphenyl)-6-azaspiro[2.5]octane-2 (2R)-6-[(4R)-2-oxo1-oxaspiro[4.5…

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) 1.94 0.56 -30.82 1 8 0 94 476.577 4 ↓

Analogs

12029381
12029381
12029384
12029384

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(4S)-2-oxo1-oxaspiro[4.5]decane-4-carbonyl]-N-(4-pyrazol-1-ylphenyl)-6-azaspiro[2.5]octane-2 (2R)-6-[(4S)-2-oxo1-oxaspiro[4.5…

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) 1.94 0.54 -23.73 1 8 0 94 476.577 4 ↓

Parameters Provided:

ring.id = 79629
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 = 79629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=79629&filter.purchasability=annotated

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