UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40770646
40770646

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethyl-5-methyl-pyrazole-3-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-2…

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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) -0.06 0.89 -17.12 1 6 0 81 271.342 3 ↓

Analogs

40770644
40770644

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-2-ethyl-5-methyl-pyrazole-3-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-2…

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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) -0.06 0.91 -16.63 1 6 0 81 271.342 3 ↓

Analogs

40771014
40771014

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Popular Name: 4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethyl-5-methyl-pyrazole-3-carboxamide 4-chloro-N-[(3R)-1,1-dioxothiola…

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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) 0.54 1.31 -17.95 1 6 0 81 305.787 3 ↓

Analogs

40771012
40771012

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Popular Name: 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-ethyl-5-methyl-pyrazole-3-carboxamide 4-chloro-N-[(3S)-1,1-dioxothiola…

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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) 0.54 1.32 -16.89 1 6 0 81 305.787 3 ↓

Parameters Provided:

ring.id = 517986
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 = 517986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=517986&filter.purchasability=annotated

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