UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14245035
14245035
21588240
21588240
21588243
21588243

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Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(1S)-2-acetyl-1H-isoquinolin-…

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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) 1.87 9.95 -22.19 1 6 0 75 356.451 4 ↓

Analogs

21588240
21588240
21588243
21588243
14245034
14245034

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(1R)-2-acetyl-1H-isoquinolin-…

Find On: PubMed — Wikipedia — Google

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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) 1.87 9.96 -22.17 1 6 0 75 356.451 4 ↓

Parameters Provided:

ring.id = 238155
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 = 238155 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=238155&filter.purchasability=annotated

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