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Popular Name: (3S)-3-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(4-oxo-3H-thien…

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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) 1.10 3.76 -67.01 1 6 -1 93 292.34 3 ↓
Mid Mid (pH 6-8) 0.65 6.57 -59.36 2 6 0 90 293.348 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(4-oxo-3H-thien…

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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) 1.10 3.68 -71.85 1 6 -1 93 292.34 3 ↓
Mid Mid (pH 6-8) 0.65 6.55 -58.61 2 6 0 90 293.348 3 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(4-oxo-3H-thieno…

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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) 1.44 4.26 -66.5 1 6 -1 93 306.367 4 ↓
Mid Mid (pH 6-8) 0.98 7.07 -55.96 2 6 0 90 307.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(4-oxo-3H-thieno…

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) 1.44 4.17 -70.68 1 6 -1 93 306.367 4 ↓
Mid Mid (pH 6-8) 0.98 7.05 -57.43 2 6 0 90 307.375 4 ↓

Parameters Provided:

ring.id = 311550
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 = 311550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=311550&filter.purchasability=annotated

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