UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-3-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydroisoxazole-5-carboxylic (5S)-3-(8-chloro-2,3-dihydro-1,4…

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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) 1.48 5.87 -49.06 0 6 -1 80 282.659 2 ↓

Analogs

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Popular Name: (5R)-3-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydroisoxazole-5-carboxylic (5R)-3-(8-chloro-2,3-dihydro-1,4…

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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) 1.48 5.86 -49.14 0 6 -1 80 282.659 2 ↓

Analogs

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Popular Name: (5S)-3-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydroisoxazole-5-carboxylic (5S)-3-(8-bromo-2,3-dihydro-1,4-…

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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) 1.61 5.98 -49.04 0 6 -1 80 327.11 2 ↓

Analogs

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Popular Name: (5R)-3-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydroisoxazole-5-carboxylic (5R)-3-(8-bromo-2,3-dihydro-1,4-…

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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) 1.61 5.97 -49.12 0 6 -1 80 327.11 2 ↓

Analogs

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Popular Name: (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydroisoxazole-5-carboxylic (5S)-3-(2,3-dihydro-1,4-benzodio…

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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) 0.68 5.33 -51.32 0 6 -1 80 248.214 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydroisoxazole-5-carboxylic (5R)-3-(2,3-dihydro-1,4-benzodio…

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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) 0.68 5.32 -51.39 0 6 -1 80 248.214 2 ↓

Parameters Provided:

ring.id = 70614
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 = 70614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=70614&filter.purchasability=annotated

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