UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36828922
36828922
36828921
36828921
36828920
36828920
36828989
36828989
36828988
36828988

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1H-pyridin-2-one 5-[[(4R,4aR,8aS)-4-methyl-3,4,4a…

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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) 2.49 3.8 -12.27 1 5 0 70 310.419 2 ↓

Analogs

36828922
36828922
36828921
36828921
36828920
36828920
36828989
36828989
36828988
36828988

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1H-pyridin-2-one 5-[[(4S,4aR,8aS)-4-methyl-3,4,4a…

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) 2.49 4.03 -12.27 1 5 0 70 310.419 2 ↓

Parameters Provided:

ring.id = 582596
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 = 582596 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582596&filter.purchasability=annotated

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