UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[3-(trifluoromethoxy)phenyl]cycloheptanone (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) 4.41 7.7 -5.5 0 2 0 26 272.266 3 ↓

Analogs

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Popular Name: (2R)-2-[3-(trifluoromethoxy)phenyl]cycloheptanone (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) 4.41 7.7 -5.49 0 2 0 26 272.266 3 ↓

Analogs

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Popular Name: (2S)-2-(4-nitrophenyl)cycloheptanone (2S)-2-(4-nitrophenyl)cyclohepta…

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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) 3.43 8.62 -10.01 0 4 0 63 233.267 2 ↓

Analogs

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Popular Name: (2R)-2-(4-nitrophenyl)cycloheptanone (2R)-2-(4-nitrophenyl)cyclohepta…

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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) 3.43 8.62 -10.01 0 4 0 63 233.267 2 ↓

Analogs

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Popular Name: (2S)-2-(3-bromophenyl)cycloheptanone (2S)-2-(3-bromophenyl)cyclohepta…

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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 8.52 -7.44 0 1 0 17 267.166 1 ↓

Analogs

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Popular Name: (2S)-2-(2,6-difluorophenyl)cycloheptanone (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) 3.23 7.96 -6.98 0 1 0 17 224.25 1 ↓

Analogs

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

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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) 3.23 7.96 -6.98 0 1 0 17 224.25 1 ↓

Parameters Provided:

ring.id = 8544
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 = 8544 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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