UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37841827
37841827
37841844
37841844
37841888
37841888
37842190
37842190

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Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-1H-pyrazole-4-carboxamide N-[2-(cyclopropylamino)-2-oxo-et…

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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) -0.81 1.38 -16.13 2 6 0 78 222.248 4 ↓

Analogs

37841048
37841048
37841820
37841820
37841830
37841830
37841849
37841849
37842193
37842193

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Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide N-[2-(cyclopropylamino)-2-oxo-et…

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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) -0.37 2.79 -15.98 2 6 0 78 250.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-5-methyl-1H-pyrazole-4-carboxamide N-[2-(cyclopropylamino)-2-oxo-et…

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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) -0.36 0 -10.15 3 6 0 87 222.248 4 ↓

Parameters Provided:

ring.id = 81331
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 = 81331 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=81331&filter.purchasability=annotated

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