UCSF
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Popular Name: N-[(3S)-1-isopropylpyrrolidin-3-yl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(3S)-1-isopropylpyrrolidin-3-…

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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) -0.53 5.29 -65.31 2 5 1 59 250.322 3 ↓
Hi High (pH 8-9.5) -0.46 3.2 -53.68 1 5 0 65 249.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-isopropylpyrrolidin-3-yl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(3R)-1-isopropylpyrrolidin-3-…

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) -0.53 5.28 -66.38 2 5 1 59 250.322 3 ↓
Hi High (pH 8-9.5) -0.46 3.21 -54.48 1 5 0 65 249.314 3 ↓

Parameters Provided:

ring.id = 548485
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 = 548485 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=548485&filter.purchasability=annotated

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