UCSF
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Analogs

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Popular Name: (4E)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylene]-2,3-dihydro-1H-acridine-9-carboxylic (4E)-4-[(6-fluoro-4H-1,3-benzodi…

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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) 4.72 10.22 -60.34 0 5 -1 71 390.39 2 ↓

Analogs

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Popular Name: (2R,4E)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxyli (2R,4E)-4-[(6-fluoro-4H-1,3-benz…

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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) 4.95 10.85 -60.69 0 5 -1 71 404.417 2 ↓

Analogs

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Popular Name: (2S,4E)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxyli (2S,4E)-4-[(6-fluoro-4H-1,3-benz…

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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) 4.95 10.86 -60.19 0 5 -1 71 404.417 2 ↓

Parameters Provided:

ring.id = 127272
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 = 127272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=127272&filter.purchasability=annotated

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