UCSF
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Analogs

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Popular Name: 2-(4-acetylpiperazin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-(4-acetylpiperazin-1-yl)sulfon…

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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) -0.28 3.72 -96.02 2 8 0 114 373.456 3 ↓
Hi High (pH 8-9.5) -0.28 2.37 -70.03 1 8 -1 110 372.448 3 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[4-(2-hydroxyethyl)piperazin-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) -0.28 -0.28 -92.44 3 8 0 118 375.472 5 ↓
Hi High (pH 8-9.5) -0.28 -1.67 -64.66 2 8 -1 113 374.464 5 ↓
Lo Low (pH 4.5-6) -0.28 2.02 -130.24 4 8 1 119 376.48 5 ↓

Analogs

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Popular Name: 2-(4-carbamoylpiperazin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-(4-carbamoylpiperazin-1-yl)sul…

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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) -0.37 1.03 -95.14 4 9 0 140 374.444 3 ↓

Parameters Provided:

ring.id = 564427
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 = 564427 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564427&filter.purchasability=annotated

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