UCSF
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Analogs

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Popular Name: (3S)-1-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3S)-1,1-dioxo-2,3-dihyd…

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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) 1.04 3.01 -51.98 0 5 -1 78 294.352 2 ↓
Mid Mid (pH 6-8) 1.04 5.41 -63.18 1 5 0 79 295.36 2 ↓

Analogs

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Popular Name: (3R)-1-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3S)-1,1-dioxo-2,3-dihyd…

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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) 1.04 2.98 -58.82 0 5 -1 78 294.352 2 ↓
Mid Mid (pH 6-8) 1.04 5.4 -63.94 1 5 0 79 295.36 2 ↓

Analogs

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Popular Name: (3S)-1-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3S)-1,1-dioxo-2,3-dihyd…

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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) 1.37 3.46 -51.64 0 5 -1 78 308.379 3 ↓
Mid Mid (pH 6-8) 1.37 5.94 -63.03 1 5 0 79 309.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3S)-1,1-dioxo-2,3-dihyd…

Find On: PubMed — Wikipedia — Google

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) 1.37 3.4 -50.15 0 5 -1 78 308.379 3 ↓
Mid Mid (pH 6-8) 1.37 5.88 -51.18 1 5 0 79 309.387 3 ↓

Parameters Provided:

ring.id = 311330
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 = 311330 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=311330&filter.purchasability=annotated

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