UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(4-acetylphenyl)-5-phenyl-pentan-3-one 1-(4-acetylphenyl)-5-phenyl-pent…

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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) 4.02 11.73 -11.04 0 2 0 34 280.367 7 ↓

Analogs

43512106
43512106

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Popular Name: 1-phenyl-5-[4-(trifluoromethyl)phenyl]pentan-3-one 1-phenyl-5-[4-(trifluoromethyl)p…

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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) 5.02 12.24 -6.87 0 1 0 17 306.327 7 ↓

Analogs

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Popular Name: 2-(3-oxo-5-phenyl-pentyl)benzonitrile 2-(3-oxo-5-phenyl-pentyl)benzoni…

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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) 3.83 11.42 -9.91 0 2 0 41 263.34 6 ↓

Analogs

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Popular Name: 1-(o-tolyl)-5-phenyl-pentan-3-one 1-(o-tolyl)-5-phenyl-pentan-3-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) 4.53 11.7 -5.97 0 1 0 17 252.357 6 ↓

Analogs

43457420
43457420

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Popular Name: 1-(2-methoxyphenyl)-5-phenyl-pentan-3-one 1-(2-methoxyphenyl)-5-phenyl-pen…

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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) 4.13 10.59 -7.42 0 2 0 26 268.356 7 ↓

Analogs

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Popular Name: 4-(3-oxo-5-phenyl-pentyl)benzaldehyde 4-(3-oxo-5-phenyl-pentyl)benzald…

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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) 3.92 10.96 -10.59 0 2 0 34 266.34 7 ↓

Analogs

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Popular Name: methyl 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) 4.27 11.87 -10.22 0 3 0 43 296.366 8 ↓

Analogs

38004164
38004164
38004165
38004165

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Popular Name: 1-(4-nitrophenyl)-5-phenyl-pentan-3-one 1-(4-nitrophenyl)-5-phenyl-penta…

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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) 4.08 11.95 -10.49 0 4 0 63 283.327 7 ↓

Parameters Provided:

ring.id = 194443
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 = 194443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194443&filter.purchasability=annotated

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