UCSF
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Analogs

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

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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) 0.50 2.51 -89.05 3 7 0 116 373.481 5 ↓
Hi High (pH 8-9.5) 0.50 2.26 -145.7 2 7 -1 118 372.473 5 ↓
Hi High (pH 8-9.5) 0.50 0.91 -136.07 1 7 -2 113 371.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.08 3.31 -88.91 3 7 0 116 387.508 6 ↓
Hi High (pH 8-9.5) 1.08 3.07 -146.03 2 7 -1 118 386.5 6 ↓
Hi High (pH 8-9.5) 1.08 1.95 -64.22 2 7 -1 111 386.5 6 ↓

Parameters Provided:

ring.id = 589603
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 = 589603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589603&filter.purchasability=annotated

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