UCSF
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Analogs

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Popular Name: (2S)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyran-4-one (2S)-2-(9-chloro-3,4-dihydro-2H-…

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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) 1.94 6.16 -11.19 0 4 0 45 280.707 1 ↓

Analogs

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Popular Name: (2R)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyran-4-one (2R)-2-(9-chloro-3,4-dihydro-2H-…

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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) 1.94 6.15 -11.54 0 4 0 45 280.707 1 ↓

Analogs

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Popular Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyran-4-one (2S)-2-(3,4-dihydro-2H-1,5-benzo…

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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) 1.14 5.62 -11.1 0 4 0 45 246.262 1 ↓

Analogs

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Popular Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyran-4-one (2R)-2-(3,4-dihydro-2H-1,5-benzo…

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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) 1.14 5.61 -11.45 0 4 0 45 246.262 1 ↓

Analogs

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Popular Name: (2S)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyran-4-one (2S)-2-(9-bromo-3,4-dihydro-2H-1…

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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) 2.07 6.27 -11.02 0 4 0 45 325.158 1 ↓

Analogs

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Popular Name: (2R)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyran-4-one (2R)-2-(9-bromo-3,4-dihydro-2H-1…

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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) 2.07 6.26 -11.42 0 4 0 45 325.158 1 ↓

Parameters Provided:

ring.id = 539461
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 = 539461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=539461&filter.purchasability=annotated

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