UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16991721
16991721
4723006
4723006

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Popular Name: (3aR,7aR)-2-(4-aminocyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aR,7aR)-2-(4-aminocyclohexyl)-…

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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) 0.79 4.54 -45.14 3 4 1 65 251.35 1 ↓

Analogs

16991721
16991721
4723006
4723006

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Popular Name: (3aS,7aR)-2-[4-(methylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[4-(methylamino)cycl…

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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) 1.70 6.21 -40.64 2 4 1 54 265.377 2 ↓

Analogs

16991721
16991721
4723006
4723006

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[4-(ethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[4-(ethylamino)cyclo…

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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) 2.08 7.06 -39.25 2 4 1 54 279.404 3 ↓

Analogs

16991721
16991721
4723006
4723006

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[4-(propylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[4-(propylamino)cycl…

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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) 2.58 7.76 -38.76 2 4 1 54 293.431 4 ↓

Parameters Provided:

ring.id = 123792
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 = 123792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123792&filter.purchasability=annotated

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