UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12404733
12404733

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Popular Name: methyl 1-(1-naphthyl)-5-oxopyrrolidine-3-carboxylate methyl 1-(1-naphthyl)-5-oxopyrro…

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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) 2.42 2.76 -12.13 0 4 0 47 269.3 3 ↓

Analogs

12404732
12404732

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Popular Name: methyl 1-(1-naphthyl)-5-oxopyrrolidine-3-carboxylate methyl 1-(1-naphthyl)-5-oxopyrro…

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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) 2.42 2.76 -12.13 0 4 0 47 269.3 3 ↓

Analogs

12404740
12404740
21768406
21768406
21768409
21768409
45163996
45163996
45163997
45163997

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Popular Name: 1-(1-naphthyl)-5-oxopyrrolidine-3-carboxamide 1-(1-naphthyl)-5-oxopyrrolidine-…

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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) 1.29 -1.28 -15.85 2 4 0 63 254.289 2 ↓

Analogs

21768406
21768406
21768409
21768409
45163996
45163996
45163997
45163997
12404739
12404739

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Popular Name: 1-(1-naphthyl)-5-oxopyrrolidine-3-carboxamide 1-(1-naphthyl)-5-oxopyrrolidine-…

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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) 1.29 -1.27 -15.36 2 4 0 63 254.289 2 ↓

Analogs

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Popular Name: 3-pyrrolidinecarboxylic acid, 1-(1-naphthalenyl)-5-oxo-, hydrazide 3-pyrrolidinecarboxylic acid, 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) 0.22 5.27 -17 3 5 0 75 269.304 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyrrolidinecarboxylic acid, 1-(1-naphthalenyl)-5-oxo-, hydrazide 3-pyrrolidinecarboxylic acid, 1-…

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) 0.22 5.28 -19.65 3 5 0 75 269.304 2 ↓

Parameters Provided:

ring.id = 102625
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 = 102625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=102625&filter.purchasability=annotated

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