UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1,1-dioxo-3-(1-propylpyrazol-4-yl)thiolan-3-ol (3R)-1,1-dioxo-3-(1-propylpyrazo…

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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) 0.12 -0.14 -17.14 1 5 0 72 244.316 3 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-3-(1-propylpyrazol-4-yl)thiolan-3-ol (3S)-1,1-dioxo-3-(1-propylpyrazo…

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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) 0.12 -0.17 -16.94 1 5 0 72 244.316 3 ↓

Analogs

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Popular Name: (3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-thiolan-3-ol (3R)-3-(1-methylpyrazol-4-yl)-1,…

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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) -0.76 -1.77 -17.75 1 5 0 72 216.262 1 ↓

Analogs

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Popular Name: (3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-thiolan-3-ol (3S)-3-(1-methylpyrazol-4-yl)-1,…

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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) -0.76 -1.8 -17.37 1 5 0 72 216.262 1 ↓

Analogs

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Popular Name: (3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-thiolan-3-ol (3R)-3-(1-ethylpyrazol-4-yl)-1,1…

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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) -0.38 -0.9 -17.5 1 5 0 72 230.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-thiolan-3-ol (3S)-3-(1-ethylpyrazol-4-yl)-1,1…

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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) -0.38 -0.93 -17.26 1 5 0 72 230.289 2 ↓

Parameters Provided:

ring.id = 320762
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 = 320762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=320762&filter.purchasability=annotated

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