UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S)-2-[[(3S)-3-pyrrolidin-1-ylp…

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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 7.1 -34.16 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.85 4.7 -4.77 0 3 0 24 250.386 3 ↓
Lo Low (pH 4.5-6) 1.85 9.38 -109.08 2 3 2 26 252.402 3 ↓

Analogs

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Popular Name: (2R)-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R)-2-[[(3S)-3-pyrrolidin-1-ylp…

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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 7.51 -33.27 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.85 5.11 -5.29 0 3 0 24 250.386 3 ↓
Lo Low (pH 4.5-6) 1.85 9.56 -101.6 2 3 2 26 252.402 3 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[(3S)-3-pyrr…

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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 7.69 -34.1 1 3 1 25 265.421 3 ↓
Hi High (pH 8-9.5) 1.85 5.3 -4.54 0 3 0 24 264.413 3 ↓
Lo Low (pH 4.5-6) 1.85 9.99 -109.97 2 3 2 26 266.429 3 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[(3S)-3-pyrr…

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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 7.45 -35.51 1 3 1 25 265.421 3 ↓
Hi High (pH 8-9.5) 1.85 5.06 -6.27 0 3 0 24 264.413 3 ↓
Lo Low (pH 4.5-6) 1.85 9.78 -110.72 2 3 2 26 266.429 3 ↓

Analogs

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Popular Name: (2R,4R)-4-methyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[(3S)-3-pyrr…

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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 7.54 -34.51 1 3 1 25 265.421 3 ↓
Hi High (pH 8-9.5) 1.85 5.15 -4.31 0 3 0 24 264.413 3 ↓
Lo Low (pH 4.5-6) 1.85 9.77 -111.16 2 3 2 26 266.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[(3S)-3-pyrr…

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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 7.75 -34.55 1 3 1 25 265.421 3 ↓
Hi High (pH 8-9.5) 1.85 5.36 -4.45 0 3 0 24 264.413 3 ↓
Lo Low (pH 4.5-6) 1.85 9.98 -111.35 2 3 2 26 266.429 3 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[(3S)-3-pyrro…

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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) 2.54 8.33 -34.09 1 3 1 25 279.448 4 ↓
Hi High (pH 8-9.5) 2.54 5.94 -4.44 0 3 0 24 278.44 4 ↓
Lo Low (pH 4.5-6) 2.54 10.63 -110.84 2 3 2 26 280.456 4 ↓

Analogs

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Popular Name: (2S,4S)-4-ethyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[(3S)-3-pyrro…

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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) 2.54 8.09 -35.58 1 3 1 25 279.448 4 ↓
Hi High (pH 8-9.5) 2.54 5.7 -6.12 0 3 0 24 278.44 4 ↓
Lo Low (pH 4.5-6) 2.54 10.42 -111.27 2 3 2 26 280.456 4 ↓

Analogs

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Popular Name: (2R,4R)-4-ethyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[(3S)-3-pyrro…

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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) 2.54 8.04 -37.53 1 3 1 25 279.448 4 ↓
Hi High (pH 8-9.5) 2.54 5.63 -5.27 0 3 0 24 278.44 4 ↓
Lo Low (pH 4.5-6) 2.54 10.41 -112.47 2 3 2 26 280.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[(3S)-3-pyrro…

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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) 2.54 8.39 -34.69 1 3 1 25 279.448 4 ↓
Hi High (pH 8-9.5) 2.54 6 -4.37 0 3 0 24 278.44 4 ↓
Lo Low (pH 4.5-6) 2.54 10.62 -112.31 2 3 2 26 280.456 4 ↓

Analogs

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Popular Name: (2S,4R)-4-propyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S,4R)-4-propyl-2-[[(3S)-3-pyrr…

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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) 3.10 9.09 -34.12 1 3 1 25 293.475 5 ↓
Hi High (pH 8-9.5) 3.10 6.69 -4.48 0 3 0 24 292.467 5 ↓
Lo Low (pH 4.5-6) 3.10 11.38 -111.24 2 3 2 26 294.483 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-propyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S,4S)-4-propyl-2-[[(3S)-3-pyrr…

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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) 3.10 8.85 -35.75 1 3 1 25 293.475 5 ↓
Hi High (pH 8-9.5) 3.10 6.45 -6.17 0 3 0 24 292.467 5 ↓
Lo Low (pH 4.5-6) 3.10 11.17 -111.93 2 3 2 26 294.483 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-propyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R,4R)-4-propyl-2-[[(3S)-3-pyrr…

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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) 3.10 8.79 -37.76 1 3 1 25 293.475 5 ↓
Hi High (pH 8-9.5) 3.10 6.39 -5.34 0 3 0 24 292.467 5 ↓
Lo Low (pH 4.5-6) 3.10 11.17 -113.15 2 3 2 26 294.483 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-propyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R,4S)-4-propyl-2-[[(3S)-3-pyrr…

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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) 3.10 9.15 -34.75 1 3 1 25 293.475 5 ↓
Hi High (pH 8-9.5) 3.10 6.76 -4.36 0 3 0 24 292.467 5 ↓
Lo Low (pH 4.5-6) 3.10 11.38 -112.73 2 3 2 26 294.483 5 ↓

Analogs

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Popular Name: (2S,4R)-4-isopropyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S,4R)-4-isopropyl-2-[[(3S)-3-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) 3.36 9.28 -31.25 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.36 6.89 -5.94 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.36 11.28 -102.18 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-isopropyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2S,4S)-4-isopropyl-2-[[(3S)-3-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) 3.36 8.11 -37.4 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.36 5.72 -4.7 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.36 10.61 -113.38 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-isopropyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R,4R)-4-isopropyl-2-[[(3S)-3-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) 3.36 8.18 -35.28 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.36 5.78 -5.46 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.36 10.63 -112.61 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-isopropyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]cyclohexanone (2R,4S)-4-isopropyl-2-[[(3S)-3-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) 3.36 9.23 -33.33 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.36 6.82 -4.95 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.36 11.28 -103.76 2 3 2 26 294.483 4 ↓

Parameters Provided:

ring.id = 323146
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 = 323146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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