UCSF
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Analogs

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Popular Name: N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-[(2S,6R)-2,6-dimethylmorpho…

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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) -0.75 2.19 -27.6 1 6 0 67 279.34 4 ↓
Mid Mid (pH 6-8) -0.75 4.47 -70.95 2 6 1 68 280.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-[(2S,6S)-2,6-dimethylmorpho…

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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) -0.75 2.49 -27.39 1 6 0 67 279.34 4 ↓
Mid Mid (pH 6-8) -0.75 4.41 -70.49 2 6 1 68 280.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-[(2R,6R)-2,6-dimethylmorpho…

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) -0.75 2.48 -27.41 1 6 0 67 279.34 4 ↓
Mid Mid (pH 6-8) -0.75 4.43 -70.35 2 6 1 68 280.348 4 ↓

Parameters Provided:

ring.id = 462541
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 = 462541 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=462541&filter.purchasability=annotated

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