UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36638777
36638777
36638778
36638778
36638779
36638779
32641658
32641658
32641661
32641661

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 ↓

Parameters Provided:

ring.id = 104444
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 = 104444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=104444&filter.purchasability=annotated

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