UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylsulfonyl)indoline-5-sulfonamide 1-(2,6-dioxabicyclo[5.4.0]undeca…

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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) 1.39 -9.84 -18.41 2 8 0 116 410.473 3 ↓

Analogs

10519063
10519063

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Popular Name: 1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylsulfonyl)-2-methyl-indoline-5-sulfonamide 1-(2,6-dioxabicyclo[5.4.0]undeca…

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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) 1.72 -9.21 -18.55 2 8 0 116 424.5 3 ↓

Analogs

10519062
10519062

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylsulfonyl)-2-methyl-indoline-5-sulfonamide 1-(2,6-dioxabicyclo[5.4.0]undeca…

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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) 1.72 -9.2 -17.52 2 8 0 116 424.5 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)indoline-5-carboxylic 1-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 2.61 5.99 -59.68 0 7 -1 96 374.394 3 ↓

Parameters Provided:

ring.id = 10300
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 = 10300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=10300&filter.purchasability=annotated

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