UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32747696
32747696

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Popular Name: 1-methyl-N-(4-oxocyclohexyl)pyrazole-4-carboxamide 1-methyl-N-(4-oxocyclohexyl)pyra…

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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) -0.39 3.17 -12.54 1 5 0 64 221.26 2 ↓

Analogs

40477850
40477850
12980986
12980986
29571921
29571921
2782344
2782344

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Popular Name: 1,3,5-trimethyl-N-(4-oxocyclohexyl)pyrazole-4-carboxamide 1,3,5-trimethyl-N-(4-oxocyclohex…

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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) 0.05 4.16 -13.39 1 5 0 64 249.314 2 ↓

Analogs

48420629
48420629
48420632
48420632

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Popular Name: 1,5-dimethyl-N-(4-oxocyclohexyl)pyrazole-4-carboxamide 1,5-dimethyl-N-(4-oxocyclohexyl)…

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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) -0.17 3.68 -12.1 1 5 0 64 235.287 2 ↓

Analogs

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Popular Name: N-(4-oxocyclohexyl)-1H-pyrazole-4-carboxamide N-(4-oxocyclohexyl)-1H-pyrazole-…

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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) -0.46 1.86 -11.93 2 5 0 75 207.233 2 ↓

Parameters Provided:

ring.id = 123050
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 = 123050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123050&filter.purchasability=annotated

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