UCSF
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Analogs

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Popular Name: 2-[[1-(methoxymethyl)cyclopropyl]methylsulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxyl 2-[[1-(methoxymethyl)cyclopropyl…

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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) 0.65 2.99 -95.73 3 7 0 112 360.457 7 ↓
Hi High (pH 8-9.5) 0.65 1.63 -69.31 2 7 -1 108 359.449 7 ↓

Analogs

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Popular Name: 2-(cyclopropylmethylsulfamoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-(cyclopropylmethylsulfamoyl)-4…

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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) 1.09 3.27 -89.15 3 6 0 103 316.404 5 ↓
Hi High (pH 8-9.5) 1.09 1.88 -61.84 2 6 -1 98 315.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopropylmethyl(2-methoxyethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[cyclopropylmethyl(2-methoxyet…

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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) 1.32 5.53 -103.72 2 7 0 103 374.484 8 ↓
Hi High (pH 8-9.5) 1.32 4.17 -79.25 1 7 -1 99 373.476 8 ↓

Parameters Provided:

ring.id = 583756
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 = 583756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=583756&filter.purchasability=annotated

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