UCSF
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Analogs

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Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolan-3-…

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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) -0.77 0.24 -52.46 0 7 -1 112 310.373 3 ↓

Analogs

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Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolan-3-…

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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) -0.77 0.15 -58.17 0 7 -1 112 310.373 3 ↓

Analogs

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Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolan-3-…

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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) -0.44 0.72 -51.44 0 7 -1 112 324.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolan-3-…

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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) -0.44 0.81 -63.54 0 7 -1 112 324.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolan-3-…

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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 1.49 -51.65 0 7 -1 112 338.427 5 ↓

Analogs

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Popular Name: (3R)-1-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolan-3-…

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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 1.57 -63.82 0 7 -1 112 338.427 5 ↓

Analogs

42434499
42434499

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Popular Name: [(2R)-1-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpyrrolidin-2-yl]methanol [(2R)-1-[(3R)-1,1-dioxothiolan-3…

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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) -1.00 -3.08 -21.33 1 6 0 92 283.371 3 ↓

Analogs

42434498
42434498

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Popular Name: [(2S)-1-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpyrrolidin-2-yl]methanol [(2S)-1-[(3R)-1,1-dioxothiolan-3…

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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) -1.00 -2.99 -20.94 1 6 0 92 283.371 3 ↓

Parameters Provided:

ring.id = 309703
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 = 309703 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=309703&filter.purchasability=annotated

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