UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-2-ethyl-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-ethyl-1-(pyrrolidine-1-ca…

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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) 1.37 7.16 -12.7 0 4 0 41 272.348 2 ↓

Analogs

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Popular Name: (1R)-2-ethyl-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-ethyl-1-(pyrrolidine-1-ca…

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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) 1.37 7.22 -14.76 0 4 0 41 272.348 2 ↓

Analogs

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Popular Name: (1S)-2-(2-methoxyethyl)-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-(2-methoxyethyl)-1-(pyrro…

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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) 0.98 6.28 -12.2 0 5 0 50 302.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-methoxyethyl)-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-(2-methoxyethyl)-1-(pyrro…

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) 0.98 7.67 -13.6 0 5 0 50 302.374 4 ↓

Parameters Provided:

ring.id = 367679
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 = 367679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=367679&filter.purchasability=annotated

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