UCSF
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Popular Name: 3-[[[(3S)-1-ethyl-5-oxo-pyrrolidin-3-yl]methyl-methyl-amino]methyl]-7-methylsulfanyl-1H-quinolin-2-o 3-[[[(3S)-1-ethyl-5-oxo-pyrrolid…

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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) 1.53 8.79 -58.52 2 5 1 58 360.503 6 ↓
Hi High (pH 8-9.5) 1.53 6.52 -18.44 1 5 0 56 359.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(3R)-1-ethyl-5-oxo-pyrrolidin-3-yl]methyl-methyl-amino]methyl]-7-methylsulfanyl-1H-quinolin-2-o 3-[[[(3R)-1-ethyl-5-oxo-pyrrolid…

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) 1.53 8.82 -57.14 2 5 1 58 360.503 6 ↓
Hi High (pH 8-9.5) 1.53 6.56 -20.48 1 5 0 56 359.495 6 ↓

Parameters Provided:

ring.id = 584516
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 = 584516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=584516&filter.purchasability=annotated

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