UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.35 8.23 -33.11 1 3 1 25 265.421 3 ↓
Hi High (pH 8-9.5) 2.35 6.07 -5.31 0 3 0 24 264.413 3 ↓
Lo Low (pH 4.5-6) 2.35 10.14 -102.35 2 3 2 26 266.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.35 8.25 -32.85 1 3 1 25 265.421 3 ↓
Hi High (pH 8-9.5) 2.35 6.07 -5.73 0 3 0 24 264.413 3 ↓
Lo Low (pH 4.5-6) 2.35 10.17 -102.46 2 3 2 26 266.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[(3S)-3-(1-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) 2.36 8.33 -34.1 1 3 1 25 279.448 3 ↓
Hi High (pH 8-9.5) 2.36 6.16 -4.3 0 3 0 24 278.44 3 ↓
Lo Low (pH 4.5-6) 2.36 10.62 -111.76 2 3 2 26 280.456 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[(3S)-3-(1-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) 2.36 8.1 -35.65 1 3 1 25 279.448 3 ↓
Hi High (pH 8-9.5) 2.36 5.95 -6.06 0 3 0 24 278.44 3 ↓
Lo Low (pH 4.5-6) 2.36 10.43 -112.49 2 3 2 26 280.456 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[(3S)-3-(1-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) 2.36 8.19 -34.47 1 3 1 25 279.448 3 ↓
Hi High (pH 8-9.5) 2.36 6.04 -4.07 0 3 0 24 278.44 3 ↓
Lo Low (pH 4.5-6) 2.36 10.43 -112.87 2 3 2 26 280.456 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.36 8.4 -34.49 1 3 1 25 279.448 3 ↓
Hi High (pH 8-9.5) 2.36 6.25 -4.21 0 3 0 24 278.44 3 ↓
Lo Low (pH 4.5-6) 2.36 10.64 -112.98 2 3 2 26 280.456 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.04 8.97 -34.18 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.04 6.8 -4.2 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.04 11.26 -112.67 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.04 8.74 -35.65 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.04 6.59 -5.93 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.04 11.07 -113.15 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.04 8.67 -37.41 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.04 6.5 -5.19 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.04 11.05 -114.22 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 3.04 9.04 -34.53 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.04 6.89 -4.11 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.04 11.28 -113.95 2 3 2 26 294.483 4 ↓

Parameters Provided:

ring.id = 323180
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 = 323180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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