UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R)-1-(5-fluoro-3-methyl-benzofuran-2-yl)ethyl]-1-methyl-pyrazole-4-carboxamide N-[(1R)-1-(5-fluoro-3-methyl-ben…

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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) 1.57 6.37 -10.2 1 5 0 60 301.321 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(5-fluoro-3-methyl-benzofuran-2-yl)ethyl]-1-methyl-pyrazole-4-carboxamide N-[(1S)-1-(5-fluoro-3-methyl-ben…

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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) 1.57 6.36 -10.18 1 5 0 60 301.321 3 ↓

Analogs

12749894
12749894
8062426
8062426
8062425
8062425

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Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-N-methyl-1H-pyrazole-4-carboxamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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) 1.74 5.9 -11.1 1 5 0 62 269.304 3 ↓

Analogs

12749894
12749894
8062426
8062426
8062425
8062425

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-N-methyl-1H-pyrazole-4-carboxamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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) 1.74 5.82 -10.78 1 5 0 62 269.304 3 ↓

Parameters Provided:

ring.id = 140991
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 = 140991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=140991&filter.purchasability=annotated

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