UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2R)-3-methyl-2-(4-methyl-1-piperidyl)butyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(2R)-3-methyl-2-(4-methyl-1-p…

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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) 0.83 10.11 -69.24 2 5 1 59 306.43 5 ↓

Analogs

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Popular Name: N-[(2S)-3-methyl-2-(4-methyl-1-piperidyl)butyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(2S)-3-methyl-2-(4-methyl-1-p…

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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) 0.83 10.12 -67.9 2 5 1 59 306.43 5 ↓

Analogs

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Popular Name: N-[2-[(3R)-3-methyl-1-piperidyl]ethyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[2-[(3R)-3-methyl-1-piperidyl]…

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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) -0.28 7.54 -68.36 2 5 1 59 264.349 4 ↓
Hi High (pH 8-9.5) -0.21 5.56 -62.37 1 5 0 65 263.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S)-3-methyl-1-piperidyl]ethyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[2-[(3S)-3-methyl-1-piperidyl]…

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) -0.28 7.54 -68.34 2 5 1 59 264.349 4 ↓
Hi High (pH 8-9.5) -0.21 5.55 -62.52 1 5 0 65 263.341 4 ↓

Parameters Provided:

ring.id = 24690
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 = 24690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24690&filter.purchasability=annotated

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