UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-quinolin-2-one 6-[(2S)-pyrrolidine-2-carbonyl]-…

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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) 1.30 4.37 -45.32 3 4 1 63 245.302 2 ↓
Mid Mid (pH 6-8) 1.30 3.18 -11.95 2 4 0 58 244.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-quinolin-2-one 6-[(2R)-pyrrolidine-2-carbonyl]-…

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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) 1.30 4.43 -45.1 3 4 1 63 245.302 2 ↓
Mid Mid (pH 6-8) 1.30 3.07 -9.8 2 4 0 58 244.294 2 ↓

Analogs

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Popular Name: 1-methyl-6-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(2S)-pyrrolidine-2-c…

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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) 0.88 6.09 -45.9 2 4 1 54 259.329 2 ↓
Mid Mid (pH 6-8) 0.88 4.9 -12.17 1 4 0 49 258.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(2R)-pyrrolidine-2-c…

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) 0.88 6.16 -45.67 2 4 1 54 259.329 2 ↓
Mid Mid (pH 6-8) 0.88 4.8 -9.9 1 4 0 49 258.321 2 ↓

Parameters Provided:

ring.id = 125010
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 = 125010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=125010&filter.purchasability=annotated

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