UCSF
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Analogs

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Popular Name: (2R)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one (2R)-1-(3-hydroxypyridine-2-carb…

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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) -0.11 2.14 -48.33 1 6 -1 85 248.262 1 ↓
Mid Mid (pH 6-8) -0.11 1.15 -12.48 2 6 0 83 249.27 1 ↓
Mid Mid (pH 6-8) -0.11 2.03 -37.49 2 6 0 87 249.27 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one (2S)-1-(3-hydroxypyridine-2-carb…

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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) -0.11 2.82 -50.43 1 6 -1 85 248.262 1 ↓
Mid Mid (pH 6-8) -0.11 1.83 -13.11 2 6 0 83 249.27 1 ↓
Mid Mid (pH 6-8) -0.11 0.89 -34.48 2 6 0 87 249.27 1 ↓

Parameters Provided:

ring.id = 533793
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 = 533793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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