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Analogs

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Popular Name: (2S)-4-(2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl)piperazine-2-carboxylic (2S)-4-(2,3-dihydrothieno[3,4-b]…

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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) -1.47 2.53 -47.52 2 7 0 96 298.32 2 ↓
Hi High (pH 8-9.5) -1.47 1.25 -56.55 1 7 -1 91 297.312 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl)piperazine-2-carboxylic (2R)-4-(2,3-dihydrothieno[3,4-b]…

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) -1.47 2.47 -39.46 2 7 0 96 298.32 2 ↓
Hi High (pH 8-9.5) -1.47 1.17 -55.97 1 7 -1 91 297.312 2 ↓

Parameters Provided:

ring.id = 66515
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 = 66515 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66515&filter.purchasability=annotated

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