UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[(1,4-dioxo-3-propyl-2-naphthyl)oxy]-3-propyl-tetralin-1,2,4-trione (3R)-3-[(1,4-dioxo-3-propyl-2-na…

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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) 4.03 14.86 -14.49 0 6 0 95 430.456 6 ↓

Analogs

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Popular Name: (3S)-3-[(1,4-dioxo-3-propyl-2-naphthyl)oxy]-3-propyl-tetralin-1,2,4-trione (3S)-3-[(1,4-dioxo-3-propyl-2-na…

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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) 4.03 14.87 -14.72 0 6 0 95 430.456 6 ↓

Analogs

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Popular Name: (3R)-3-[(1,4-dioxo-3-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-3-propyl-5,6,7,8-tetrahydronaphth (3R)-3-[(1,4-dioxo-3-propyl-5,6,…

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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) 3.56 15.41 -9.81 0 6 0 95 438.52 6 ↓

Analogs

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Popular Name: (3S)-3-[(1,4-dioxo-3-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-3-propyl-5,6,7,8-tetrahydronaphth (3S)-3-[(1,4-dioxo-3-propyl-5,6,…

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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) 3.56 15.38 -10.07 0 6 0 95 438.52 6 ↓

Analogs

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Popular Name: (3R)-3-isobutyl-3-[(3-isobutyl-1,4-dioxo-2-naphthyl)oxy]tetralin-1,2,4-trione (3R)-3-isobutyl-3-[(3-isobutyl-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) 4.25 15.63 -13.77 0 6 0 95 458.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-isobutyl-3-[(3-isobutyl-1,4-dioxo-2-naphthyl)oxy]tetralin-1,2,4-trione (3S)-3-isobutyl-3-[(3-isobutyl-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) 4.25 15.6 -13.85 0 6 0 95 458.51 6 ↓

Parameters Provided:

ring.id = 465827
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 = 465827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=465827&filter.purchasability=annotated

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