UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-3-(4-methoxyphenyl)-N-[(1S)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]prop-2-enami (E)-3-(4-methoxyphenyl)-N-[(1S)-…

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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) 0.77 2.83 -17.67 1 8 0 96 395.481 6 ↓

Analogs

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Popular Name: (E)-3-(4-methoxyphenyl)-N-[(1R)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]prop-2-enami (E)-3-(4-methoxyphenyl)-N-[(1R)-…

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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) 0.77 2.84 -16.62 1 8 0 96 395.481 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.85 6.07 -13.92 1 8 0 88 389.452 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.85 6.01 -14.31 1 8 0 88 389.452 7 ↓

Analogs

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Popular Name: (E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]-3-phenyl-prop-2-enamide (E)-N-[2-(4-methylsulfonylpipera…

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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) 0.39 2.85 -17.97 1 7 0 87 351.428 5 ↓

Analogs

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Popular Name: (E)-N-[2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl]-3-phenyl-prop-2-enamide (E)-N-[2-(4-acetylpiperazin-1-yl…

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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 5.28 -14.43 1 6 0 70 315.373 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.46 6.05 -12.57 1 7 0 79 345.399 6 ↓

Analogs

41780046
41780046

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Popular Name: (E)-N-[(1R)-1-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxo-ethyl]-3-phenyl-prop-2-enamide (E)-N-[(1R)-1-methyl-2-[4-(2-met…

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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) 1.79 7.18 -14.47 1 6 0 70 357.454 5 ↓

Analogs

41780045
41780045

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Popular Name: (E)-N-[(1S)-1-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxo-ethyl]-3-phenyl-prop-2-enamide (E)-N-[(1S)-1-methyl-2-[4-(2-met…

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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) 1.79 7.08 -14.81 1 6 0 70 357.454 5 ↓

Parameters Provided:

ring.id = 28478
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 = 28478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=28478&filter.purchasability=annotated

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