UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36638777
36638777
36638778
36638778
36638779
36638779
32641658
32641658
32641661
32641661

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Popular Name: [(1R,2S,4S)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxo-cyclobutyl]methyl [(1R,2S,4S)-2-(2,4-dichloropheno…

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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) 4.42 8.83 -21.24 0 5 0 70 443.348 6 ↓

Analogs

36638778
36638778
36638779
36638779
36638776
36638776
32641658
32641658
32641661
32641661

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxo-cyclobutyl]methyl [(1R,2S,4R)-2-(2,4-dichloropheno…

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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) 4.42 9.16 -16.01 0 5 0 70 443.348 6 ↓

Analogs

36638779
36638779
36638776
36638776
36638777
36638777
32641658
32641658
32641661
32641661

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S,4S)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxo-cyclobutyl]methyl [(1S,2S,4S)-2-(2,4-dichloropheno…

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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) 4.42 9.02 -23.4 0 5 0 70 443.348 6 ↓

Analogs

36638776
36638776
36638777
36638777
36638778
36638778
32641658
32641658
32641661
32641661

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxo-cyclobutyl]methyl [(1S,2S,4R)-2-(2,4-dichloropheno…

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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) 4.42 8.74 -15.25 0 5 0 70 443.348 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Collybial Collybial

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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) 3.04 9.09 -11.6 0 2 0 34 232.323 1 ↓

Analogs

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Popular Name: N-[(1S)-2-oxocyclobutyl]-3-phenyl-propanamide N-[(1S)-2-oxocyclobutyl]-3-pheny…

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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) 1.30 5.68 -13.88 1 3 0 46 217.268 4 ↓

Analogs

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Popular Name: (1R,3E,5S)-3-(1-chloro-2-oxo-propylidene)-4-azabicyclo[3.2.0]heptan-7-one (1R,3E,5S)-3-(1-chloro-2-oxo-pro…

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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) 0.40 3.72 -7.4 1 3 0 46 199.637 1 ↓

Analogs

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Popular Name: (1S,3E,5S)-3-(1-chloro-2-oxo-propylidene)-4-azabicyclo[3.2.0]heptan-7-one (1S,3E,5S)-3-(1-chloro-2-oxo-pro…

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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) 0.40 3.78 -6.87 1 3 0 46 199.637 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E,5R)-3-(1-chloro-2-oxo-propylidene)-4-azabicyclo[3.2.0]heptan-7-one (1R,3E,5R)-3-(1-chloro-2-oxo-pro…

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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) 0.40 4 -10.53 1 3 0 46 199.637 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3E,5R)-3-(1-chloro-2-oxo-propylidene)-4-azabicyclo[3.2.0]heptan-7-one (1S,3E,5R)-3-(1-chloro-2-oxo-pro…

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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) 0.40 3.66 -7.04 1 3 0 46 199.637 1 ↓

Analogs

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Popular Name: (1R,2S,5S)-7-oxobicyclo[3.2.0]heptane-2-carboxylic (1R,2S,5S)-7-oxobicyclo[3.2.0]he…

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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) 0.37 5.76 -58.44 0 3 -1 57 153.157 1 ↓
Lo Low (pH 4.5-6) 0.37 3.56 -12.3 1 3 0 54 154.165 1 ↓

Analogs

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Popular Name: (1R,2R,5S)-7-oxobicyclo[3.2.0]heptane-2-carboxylic (1R,2R,5S)-7-oxobicyclo[3.2.0]he…

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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) 0.37 4.96 -49.96 0 3 -1 57 153.157 1 ↓
Lo Low (pH 4.5-6) 0.37 2.99 -7.89 1 3 0 54 154.165 1 ↓

Analogs

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Popular Name: 3-[(3S)-3-[2-(4-fluoro-3-methyl-phenyl)-4-pyridyl]pyrrolidine-1-carbonyl]cyclobutanone 3-[(3S)-3-[2-(4-fluoro-3-methyl-…

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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) 2.95 10.1 -14.71 0 4 0 50 352.409 3 ↓
Lo Low (pH 4.5-6) 2.95 10.44 -47.6 1 4 1 52 353.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-[2-(4-fluoro-3-methyl-phenyl)-4-pyridyl]pyrrolidine-1-carbonyl]cyclobutanone 3-[(3R)-3-[2-(4-fluoro-3-methyl-…

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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) 2.95 10.1 -14.66 0 4 0 50 352.409 3 ↓
Lo Low (pH 4.5-6) 2.95 10.44 -47.49 1 4 1 52 353.417 3 ↓

Analogs

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Popular Name: 1-BOC-AMINO-1-(4-BROMOPHENYL)-3-OXOCYCLOBUTANE 1-BOC-AMINO-1-(4-BROMOPHENYL)-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) 3.17 6.77 -9.4 1 4 0 55 340.217 4 ↓

Analogs

38476612
38476612
38476613
38476613

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Popular Name: Benzyl 3-oxocyclobutylcarbamate Benzyl 3-oxocyclobutylcarbamate

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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) 2.90 4.46 -9.49 1 4 0 55 219.24 4 ↓

Analogs

2043890
2043890
1656272
1656272

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Popular Name: 2-(4-methoxyphenyl)cyclobutan-1-one 2-(4-methoxyphenyl)cyclobutan-1-one

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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) 2.01 5.53 -8.26 0 2 0 26 176.215 2 ↓

Analogs

2043890
2043890
1656272
1656272

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Popular Name: 2-(4-methoxyphenyl)cyclobutan-1-one 2-(4-methoxyphenyl)cyclobutan-1-one

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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) 2.01 5.53 -8.26 0 2 0 26 176.215 2 ↓

Parameters Provided:

ring.id = 104445
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 = 104445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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