UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[4-(2-hydroxyethyl)pipera…

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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) -1.56 -1.62 -10.05 1 5 0 53 214.265 3 ↓
Mid Mid (pH 6-8) -1.56 0.7 -38.85 2 5 1 54 215.273 3 ↓
Mid Mid (pH 6-8) -1.56 0.56 -39.33 2 5 1 54 215.273 3 ↓

Analogs

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Popular Name: (3S)-3-[4-(2-hydroxyethyl)piperazin-1-yl]tetrahydrofuran-2-one (3S)-3-[4-(2-hydroxyethyl)pipera…

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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) -1.56 -1.8 -11.8 1 5 0 53 214.265 3 ↓
Mid Mid (pH 6-8) -1.56 0.52 -37.27 2 5 1 54 215.273 3 ↓
Mid Mid (pH 6-8) -1.56 0.56 -39.76 2 5 1 54 215.273 3 ↓

Analogs

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Popular Name: (3R)-3-[(2S,6R)-2,6-dimethylpiperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[(2S,6R)-2,6-dimethylpipe…

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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) -0.87 1.94 -41.34 2 4 1 46 199.274 1 ↓
Hi High (pH 8-9.5) -0.87 0.6 -9.48 1 4 0 42 198.266 1 ↓

Analogs

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Popular Name: (3R)-3-[(2S,6S)-2,6-dimethylpiperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[(2S,6S)-2,6-dimethylpipe…

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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) -0.87 1.76 -43.04 2 4 1 46 199.274 1 ↓
Hi High (pH 8-9.5) -0.87 0.62 -7.29 1 4 0 42 198.266 1 ↓

Analogs

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Popular Name: (3R)-3-[(2R,6R)-2,6-dimethylpiperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[(2R,6R)-2,6-dimethylpipe…

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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) -0.87 1.74 -45.53 2 4 1 46 199.274 1 ↓
Hi High (pH 8-9.5) -0.87 0.58 -7.51 1 4 0 42 198.266 1 ↓

Analogs

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Popular Name: (3R,5S)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-5-methyl-tetrahydrofuran-2-one (3R,5S)-3-[4-(2-ethoxyethyl)pipe…

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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) -0.46 4.68 -37.27 1 5 1 43 257.354 5 ↓
Mid Mid (pH 6-8) -0.46 2.39 -10.75 0 5 0 42 256.346 5 ↓

Analogs

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Popular Name: (3S,5S)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-5-methyl-tetrahydrofuran-2-one (3S,5S)-3-[4-(2-ethoxyethyl)pipe…

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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) -0.46 4.5 -38.52 1 5 1 43 257.354 5 ↓
Mid Mid (pH 6-8) -0.46 2.17 -10.36 0 5 0 42 256.346 5 ↓

Analogs

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Popular Name: (3R,5R)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-5-methyl-tetrahydrofuran-2-one (3R,5R)-3-[4-(2-ethoxyethyl)pipe…

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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) -0.46 4.61 -37.51 1 5 1 43 257.354 5 ↓
Mid Mid (pH 6-8) -0.46 2.32 -10.96 0 5 0 42 256.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-5-methyl-tetrahydrofuran-2-one (3S,5R)-3-[4-(2-ethoxyethyl)pipe…

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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) -0.46 4.61 -37.35 1 5 1 43 257.354 5 ↓
Mid Mid (pH 6-8) -0.46 2.29 -10.69 0 5 0 42 256.346 5 ↓

Analogs

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Popular Name: N-[(1R)-1-methylpropyl]-2-[4-[(3R)-2-oxotetrahydrofuran-3-yl]piperazin-1-yl]acetamide N-[(1R)-1-methylpropyl]-2-[4-[(3…

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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) -0.12 2.05 -15.41 1 6 0 62 283.372 5 ↓
Lo Low (pH 4.5-6) -0.12 4.25 -46.48 2 6 1 63 284.38 5 ↓

Analogs

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Popular Name: N-[(1S)-1-methylpropyl]-2-[4-[(3R)-2-oxotetrahydrofuran-3-yl]piperazin-1-yl]acetamide N-[(1S)-1-methylpropyl]-2-[4-[(3…

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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) -0.12 2.05 -15.43 1 6 0 62 283.372 5 ↓
Lo Low (pH 4.5-6) -0.12 4.25 -46.49 2 6 1 63 284.38 5 ↓

Analogs

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Popular Name: N-[(1R)-1-methylpropyl]-2-[4-[(3S)-2-oxotetrahydrofuran-3-yl]piperazin-1-yl]acetamide N-[(1R)-1-methylpropyl]-2-[4-[(3…

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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) -0.12 2.05 -15.43 1 6 0 62 283.372 5 ↓
Lo Low (pH 4.5-6) -0.12 4.25 -46.51 2 6 1 63 284.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylpropyl]-2-[4-[(3S)-2-oxotetrahydrofuran-3-yl]piperazin-1-yl]acetamide N-[(1S)-1-methylpropyl]-2-[4-[(3…

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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) -0.12 2.05 -15.41 1 6 0 62 283.372 5 ↓
Lo Low (pH 4.5-6) -0.12 4.25 -46.49 2 6 1 63 284.38 5 ↓

Analogs

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Popular Name: (3R)-3-[(3R)-4-(2-ethoxyethyl)-3-ethyl-piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[(3R)-4-(2-ethoxyethyl)-3…

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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) 0.29 5.45 -37.12 1 5 1 43 271.381 6 ↓
Mid Mid (pH 6-8) 0.29 3.28 -8.19 0 5 0 42 270.373 6 ↓

Analogs

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Popular Name: (3R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethyl-piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[(3S)-4-(2-ethoxyethyl)-3…

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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) 0.29 5 -35.99 1 5 1 43 271.381 6 ↓
Mid Mid (pH 6-8) 0.29 2.77 -10.8 0 5 0 42 270.373 6 ↓

Analogs

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Popular Name: (3R)-3-[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[(3R)-3-ethyl-4-(2-methox…

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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) -0.08 4.47 -36.94 1 5 1 43 257.354 5 ↓
Mid Mid (pH 6-8) -0.08 2.3 -8.31 0 5 0 42 256.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[(3S)-3-ethyl-4-(2-methox…

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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) -0.08 4.02 -35.84 1 5 1 43 257.354 5 ↓
Mid Mid (pH 6-8) -0.08 1.79 -10.86 0 5 0 42 256.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]tetrahydrofuran-2-one (3R)-3-[(3S)-4-(2-ethoxyethyl)-3…

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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) -0.24 4.38 -35.87 1 5 1 43 257.354 5 ↓
Mid Mid (pH 6-8) -0.24 2.15 -10.91 0 5 0 42 256.346 5 ↓

Parameters Provided:

ring.id = 226552
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 = 226552 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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