UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(4-cyclopropylpiperaz…

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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 7.58 -34.48 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.56 7.41 -37.5 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.56 5.35 -4.56 0 3 0 24 250.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methyl-cyclohexanone (2S,4S)-2-[(4-cyclopropylpiperaz…

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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 7.28 -33.26 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.56 6.98 -38.43 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.56 4.87 -5.76 0 3 0 24 250.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(4-cyclopropylpiperaz…

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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 7.77 -31.5 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.56 7.37 -31.79 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.56 5.56 -5.1 0 3 0 24 250.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methyl-cyclohexanone (2R,4S)-2-[(4-cyclopropylpiperaz…

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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 7.59 -34.54 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.56 7.4 -37.47 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 1.56 5.37 -4.55 0 3 0 24 250.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[(4-cyclopropylpiperaz…

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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) 2.24 8.62 -31.69 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.24 8.23 -32.53 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.24 6.41 -5.06 0 3 0 24 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[(4-cyclopropylpiperaz…

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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) 2.24 7.98 -33.76 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.24 7.82 -38.42 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.24 5.75 -5.94 0 3 0 24 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[(4-cyclopropylpiperaz…

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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) 2.24 7.91 -33.26 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.24 7.82 -38.44 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.24 5.69 -5.77 0 3 0 24 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[(4-cyclopropylpiperaz…

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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) 2.24 8.24 -34.61 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.24 8.04 -37.94 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.24 6.01 -4.44 0 3 0 24 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2S,4R)-2-[(4-cyclopropylpiperaz…

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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) 2.80 9.37 -31.81 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.80 8.98 -32.77 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.80 7.16 -5.1 0 3 0 24 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2S,4S)-2-[(4-cyclopropylpiperaz…

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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) 2.80 8.74 -33.93 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.80 8.57 -38.87 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.80 6.51 -5.93 0 3 0 24 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2R,4R)-2-[(4-cyclopropylpiperaz…

Find On: PubMed — Wikipedia — Google

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) 2.80 8.66 -33.34 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.80 8.57 -38.84 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.80 6.44 -5.77 0 3 0 24 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-propyl-cyclohexanone (2R,4S)-2-[(4-cyclopropylpiperaz…

Find On: PubMed — Wikipedia — Google

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) 2.80 9.37 -31.78 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.80 8.98 -32.8 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.80 7.16 -5.11 0 3 0 24 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[(4-cyclopropylpiperazin-1-yl)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(4-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) 2.89 8.98 -35 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 2.89 8.8 -38.74 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 2.89 6.75 -4.33 0 3 0 24 292.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[(4-cyclopropylpiperazin-1-yl)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(4-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) 2.89 8.75 -33.87 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 2.89 8.59 -39.17 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 2.89 6.52 -5.81 0 3 0 24 292.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[(4-cyclopropylpiperazin-1-yl)methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[(4-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) 2.89 8.75 -33.81 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 2.89 8.38 -39.61 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 2.89 6.34 -5.88 0 3 0 24 292.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[(4-cyclopropylpiperazin-1-yl)methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[(4-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) 2.89 9.37 -31.82 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 2.89 8.98 -33.21 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 2.89 7.16 -4.95 0 3 0 24 292.467 4 ↓

Parameters Provided:

ring.id = 117238
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 = 117238 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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