UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(1-oxidopyridin-1-ium-4-yl)methanone (7-fluoro-3,4-dihydro-2H-quinoli…

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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) 1.24 7.51 -21.92 0 4 0 46 272.279 1 ↓

Analogs

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Popular Name: 3,4-dihydro-2H-quinolin-1-yl-(1-oxidopyridin-1-ium-4-yl)methanone 3,4-dihydro-2H-quinolin-1-yl-(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) 1.10 7.44 -19.42 0 4 0 46 254.289 1 ↓

Analogs

41967938
41967938

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Popular Name: [(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone [(4R)-4-methyl-3,4-dihydro-2H-qu…

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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) 1.18 7.82 -19.1 0 4 0 46 268.316 1 ↓

Analogs

41967937
41967937

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Popular Name: [(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone [(4S)-4-methyl-3,4-dihydro-2H-qu…

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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) 1.18 7.88 -19.36 0 4 0 46 268.316 1 ↓

Parameters Provided:

ring.id = 540567
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 = 540567 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=540567&filter.purchasability=annotated

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