UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3814232
3814232

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Popular Name: 2-(4-aminocyclohexyl)-4H-isoquinoline-1,3-dione 2-(4-aminocyclohexyl)-4H-isoquin…

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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) 0.01 5.11 -45.67 3 4 1 65 259.329 1 ↓

Analogs

3814232
3814232

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Popular Name: 2-[4-(methylamino)cyclohexyl]-4H-isoquinoline-1,3-dione 2-[4-(methylamino)cyclohexyl]-4H…

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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) 0.92 6.81 -40.68 2 4 1 54 273.356 2 ↓

Analogs

3814232
3814232

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Popular Name: 2-[4-(ethylamino)cyclohexyl]-4H-isoquinoline-1,3-dione 2-[4-(ethylamino)cyclohexyl]-4H-…

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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) 1.30 7.65 -39.19 2 4 1 54 287.383 3 ↓

Parameters Provided:

ring.id = 123798
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 = 123798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123798&filter.purchasability=annotated

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