UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-cyclopropyl-N-(2-hydroxyethyl)-1-oxo-2H-isoquinoline-3-carboxamide N-cyclopropyl-N-(2-hydroxyethyl)…

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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) 1.13 3.75 -9.91 2 5 0 73 272.304 4 ↓
Hi High (pH 8-9.5) 1.58 2.79 -42.41 1 5 -1 76 271.296 4 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(1R)-1,2-dimethylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide N-cyclopropyl-N-[(1R)-1,2-dimeth…

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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) 3.21 8.9 -8.63 1 4 0 53 298.386 4 ↓
Hi High (pH 8-9.5) 3.67 7.99 -43.7 0 4 -1 56 297.378 4 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(1S)-1,2-dimethylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide N-cyclopropyl-N-[(1S)-1,2-dimeth…

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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) 3.21 8.87 -8.52 1 4 0 53 298.386 4 ↓
Hi High (pH 8-9.5) 3.67 7.27 -43.84 0 4 -1 56 297.378 4 ↓

Parameters Provided:

ring.id = 63084
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 = 63084 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=63084&filter.purchasability=annotated

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