UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-ethoxy-3-[[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]methyl]-1H-quinolin-2-one 6-ethoxy-3-[[methyl-[[(2S)-1-met…

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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) 1.72 6.85 -30.49 2 5 1 50 330.452 6 ↓
Hi High (pH 8-9.5) 1.72 6.94 -37.3 2 5 1 50 330.452 6 ↓
Hi High (pH 8-9.5) 1.72 4.25 -10.07 1 5 0 49 329.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethoxy-3-[[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]methyl]-1H-quinolin-2-one 6-ethoxy-3-[[methyl-[[(2R)-1-met…

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) 1.72 6.19 -37.81 2 5 1 50 330.452 6 ↓
Hi High (pH 8-9.5) 1.72 5.85 -38.77 2 5 1 50 330.452 6 ↓
Hi High (pH 8-9.5) 1.72 3.73 -9.18 1 5 0 49 329.444 6 ↓

Parameters Provided:

ring.id = 594347
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 = 594347 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=594347&filter.purchasability=annotated

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