UCSF
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Analogs

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Popular Name: N-(2,2-dimethoxyethyl)-N,1-dimethyl-4-oxo-6-pyrrolidin-1-ylsulfonyl-quinoline-3-carboxamide N-(2,2-dimethoxyethyl)-N,1-dimet…

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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 6.3 -39.95 0 9 0 98 437.518 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-dimethoxyethyl)-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonyl-quinoline-3-carboxamide N-(2,2-dimethoxyethyl)-1-methyl-…

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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) -0.30 4.38 -35.01 1 9 0 107 423.491 7 ↓

Analogs

3959360
3959360
3959355
3959355

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Popular Name: N-(2-diethylaminoethyl)-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonyl-quinoline-3-carboxamide N-(2-diethylaminoethyl)-1-ethyl-…

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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) 0.91 8.66 -72.39 2 8 1 93 449.597 9 ↓
Hi High (pH 8-9.5) 0.91 6.35 -37.64 1 8 0 92 448.589 9 ↓

Parameters Provided:

ring.id = 69348
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 = 69348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=69348&filter.purchasability=annotated

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