UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[cyclohexyl(ethyl)amino]methyl]cyclopentanone (2S)-2-[[cyclohexyl(ethyl)amino]…

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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) 3.07 8.83 -30.44 1 2 1 22 224.368 4 ↓

Analogs

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Popular Name: (2R)-2-[[cyclohexyl(ethyl)amino]methyl]cyclopentanone (2R)-2-[[cyclohexyl(ethyl)amino]…

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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) 3.07 8.81 -30.13 1 2 1 22 224.368 4 ↓

Analogs

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Popular Name: (2S)-2-[[cyclohexyl(methyl)amino]methyl]cyclopentanone (2S)-2-[[cyclohexyl(methyl)amino…

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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) 2.69 8.43 -32.15 1 2 1 22 210.341 3 ↓

Analogs

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Popular Name: (2R)-2-[[cyclohexyl(methyl)amino]methyl]cyclopentanone (2R)-2-[[cyclohexyl(methyl)amino…

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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) 2.69 8.42 -32.17 1 2 1 22 210.341 3 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1S,3R)-3-methylcyclohexyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(1S,3R)-3-methy…

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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) 2.70 9.04 -32.65 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1S,3S)-3-methylcyclohexyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(1S,3S)-3-methy…

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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) 2.70 8.64 -38.02 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1R,3R)-3-methylcyclohexyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(1R,3R)-3-methy…

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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) 2.70 8.64 -38.03 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1R,3S)-3-methylcyclohexyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(1R,3S)-3-methy…

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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) 2.70 8.86 -38.13 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]cyclopentanone (2S)-2-[[cyclohexyl(2-hydroxyeth…

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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) 2.06 5.61 -32.03 2 3 1 42 240.367 5 ↓
Hi High (pH 8-9.5) 2.06 4.64 -5.74 1 3 0 41 239.359 5 ↓

Analogs

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Popular Name: (2R)-2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]cyclopentanone (2R)-2-[[cyclohexyl(2-hydroxyeth…

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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) 2.06 5.87 -29.05 2 3 1 42 240.367 5 ↓
Hi High (pH 8-9.5) 2.06 3.9 -5.67 1 3 0 41 239.359 5 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1S,2R)-2-methylcyclohexyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(1S,2R)-2-methy…

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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) 2.94 8.89 -32.01 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1S,2S)-2-methylcyclohexyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(1S,2S)-2-methy…

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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) 2.94 8.82 -30.83 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1R,2R)-2-methylcyclohexyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(1R,2R)-2-methy…

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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) 2.94 8.65 -36.91 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1R,2S)-2-methylcyclohexyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(1R,2S)-2-methy…

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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) 2.94 8.88 -31.85 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-(4-methylcyclohexyl)amino]methyl]cyclopentanone (2S)-2-[[methyl-(4-methylcyclohe…

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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) 2.47 8.82 -32.66 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2R)-2-[[methyl-(4-methylcyclohexyl)amino]methyl]cyclopentanone (2R)-2-[[methyl-(4-methylcyclohe…

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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) 2.47 8.85 -38.17 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[(4-ethylcyclohexyl)-methyl-amino]methyl]cyclopentanone (2S)-2-[[(4-ethylcyclohexyl)-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) 3.15 9.68 -32.83 1 2 1 22 238.395 4 ↓

Analogs

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Popular Name: (2R)-2-[[(4-ethylcyclohexyl)-methyl-amino]methyl]cyclopentanone (2R)-2-[[(4-ethylcyclohexyl)-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) 3.15 9.5 -38.39 1 2 1 22 238.395 4 ↓

Parameters Provided:

ring.id = 115085
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 = 115085 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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