UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[3-(trifluoromethoxy)phenyl]cyclopentanone (2S)-2-[3-(trifluoromethoxy)phen…

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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) 3.40 6.59 -6.67 0 2 0 26 244.212 3 ↓

Analogs

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Popular Name: (2R)-2-[3-(trifluoromethoxy)phenyl]cyclopentanone (2R)-2-[3-(trifluoromethoxy)phen…

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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) 3.40 6.59 -6.67 0 2 0 26 244.212 3 ↓

Analogs

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Popular Name: (1R,3S)-3-(4-hydroxyphenyl)-4-oxo-cyclopentane-1-carboxylic (1R,3S)-3-(4-hydroxyphenyl)-4-ox…

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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) 1.09 3.43 -49.67 1 4 -1 77 219.216 2 ↓
Lo Low (pH 4.5-6) 1.09 2.31 -13.68 2 4 0 75 220.224 2 ↓

Analogs

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Popular Name: (1S,3S)-3-(4-hydroxyphenyl)-4-oxo-cyclopentane-1-carboxylic (1S,3S)-3-(4-hydroxyphenyl)-4-ox…

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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) 1.09 3.55 -48.41 1 4 -1 77 219.216 2 ↓
Lo Low (pH 4.5-6) 1.09 2.43 -14.11 2 4 0 75 220.224 2 ↓

Analogs

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Popular Name: (1R,3R)-3-(4-hydroxyphenyl)-4-oxo-cyclopentane-1-carboxylic (1R,3R)-3-(4-hydroxyphenyl)-4-ox…

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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) 1.09 3.57 -50.58 1 4 -1 77 219.216 2 ↓
Lo Low (pH 4.5-6) 1.09 2.44 -14.54 2 4 0 75 220.224 2 ↓

Analogs

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Popular Name: (1S,3R)-3-(4-hydroxyphenyl)-4-oxo-cyclopentane-1-carboxylic (1S,3R)-3-(4-hydroxyphenyl)-4-ox…

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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) 1.09 3.45 -49.65 1 4 -1 77 219.216 2 ↓
Lo Low (pH 4.5-6) 1.09 2.33 -13.65 2 4 0 75 220.224 2 ↓

Analogs

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Popular Name: (2S)-2-(2,6-difluorophenyl)cyclopentanone (2S)-2-(2,6-difluorophenyl)cyclo…

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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) 2.22 6.73 -7.03 0 1 0 17 196.196 1 ↓

Analogs

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Popular Name: (2R)-2-(2,6-difluorophenyl)cyclopentanone (2R)-2-(2,6-difluorophenyl)cyclo…

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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) 2.22 6.72 -7.05 0 1 0 17 196.196 1 ↓

Parameters Provided:

ring.id = 8540
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 = 8540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=8540&filter.purchasability=annotated

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