UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4162390
4162390

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Popular Name: [4-quinolyl-(5-vinylquinuclidin-2-yl)-methyl] [4-quinolyl-(5-vinylquinuclidin-…

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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) 5.65 13.28 -44.63 1 5 1 53 429.54 7 ↓
Lo Low (pH 4.5-6) 5.65 13.71 -92.45 2 5 2 54 430.548 7 ↓

Analogs

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Popular Name: [(R)-[(2R,4S,5S)-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methyl] [(R)-[(2R,4S,5S)-5-ethylquinucli…

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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) 6.15 13.88 -40.67 1 5 1 53 466.001 7 ↓
Lo Low (pH 4.5-6) 6.15 14.32 -99.1 2 5 2 54 467.009 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(R)-[(2R,4S,5R)-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methyl] [(R)-[(2R,4S,5R)-5-ethylquinucli…

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) 6.15 13.63 -46.59 1 5 1 53 466.001 7 ↓
Lo Low (pH 4.5-6) 6.15 14.07 -94.92 2 5 2 54 467.009 7 ↓

Parameters Provided:

ring.id = 1315
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 = 1315 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1315&filter.purchasability=annotated

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