UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-oxotetrahydrofuran-3-yl) (2-oxotetrahydrofuran-3-yl)

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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) 0.82 -1.24 -18.28 2 7 0 93 320.345 6 ↓

Analogs

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Popular Name: (2-oxotetrahydrofuran-3-yl) (2-oxotetrahydrofuran-3-yl)

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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) 0.82 -1.17 -18.55 2 7 0 93 320.345 6 ↓

Analogs

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Popular Name: [(3R)-2-oxotetrahydrofuran-3-yl] [(3R)-2-oxotetrahydrofuran-3-yl]

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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) -0.24 3.31 -21.59 2 6 0 96 249.222 4 ↓

Analogs

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Popular Name: [(3S)-2-oxotetrahydrofuran-3-yl] [(3S)-2-oxotetrahydrofuran-3-yl]

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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) -0.24 3.35 -21.98 2 6 0 96 249.222 4 ↓

Analogs

3403614
3403614
3361840
3361840
3361841
3361841

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Popular Name: 2,3,4-trimethoxybenzoic-acid-[(3S)-2-ketotetrahydrofuran-3-yl]-ester 2,3,4-trimethoxybenzoic-acid-[(3…

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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) 0.85 6.27 -17.51 0 7 0 80 296.275 6 ↓

Analogs

3361840
3361840
3361841
3361841

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,4-trimethoxybenzoic-acid-[(3R)-2-ketotetrahydrofuran-3-yl]-ester 2,3,4-trimethoxybenzoic-acid-[(3…

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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) 0.85 6.27 -18.14 0 7 0 80 296.275 6 ↓

Analogs

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Popular Name: [(3R)-4,4-dimethyl-2-oxo-tetrahydrofuran-3-yl] [(3R)-4,4-dimethyl-2-oxo-tetrahy…

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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) 1.51 5.82 -23.11 0 6 0 87 326.37 4 ↓

Analogs

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Popular Name: [(3S,5R)-5-methyl-2-oxo-tetrahydrofuran-3-yl] [(3S,5R)-5-methyl-2-oxo-tetrahyd…

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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) 1.34 8.02 -15.21 0 6 0 71 306.314 7 ↓

Analogs

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Popular Name: [(3S,5S)-5-methyl-2-oxo-tetrahydrofuran-3-yl] [(3S,5S)-5-methyl-2-oxo-tetrahyd…

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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) 1.34 8.05 -15.53 0 6 0 71 306.314 7 ↓

Analogs

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Popular Name: [(3R,5R)-5-methyl-2-oxo-tetrahydrofuran-3-yl] [(3R,5R)-5-methyl-2-oxo-tetrahyd…

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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) 1.34 8.05 -15.35 0 6 0 71 306.314 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S)-5-methyl-2-oxo-tetrahydrofuran-3-yl] [(3R,5S)-5-methyl-2-oxo-tetrahyd…

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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) 1.34 8.02 -15.28 0 6 0 71 306.314 7 ↓

Parameters Provided:

ring.id = 1594
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 = 1594 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1594&filter.purchasability=annotated

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