UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48841364
48841364
32952051
32952051
32952053
32952053
32952036
32952036
32952038
32952038

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5S,7aS)-2-(3,5-dimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5S,7aS)-2-(3,5-dimethylphen…

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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) 2.21 4.31 -54.21 3 4 1 65 309.455 2 ↓

Analogs

48841364
48841364
32952051
32952051
32952053
32952053
32952036
32952036
32952038
32952038

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5R,7aS)-2-(3,5-dimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5R,7aS)-2-(3,5-dimethylphen…

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) 2.21 4.28 -54.43 3 4 1 65 309.455 2 ↓

Parameters Provided:

ring.id = 564191
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 = 564191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564191&filter.purchasability=annotated

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