UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.08 8.06 -39.57 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 1.08 6.19 -9.77 0 4 0 38 249.358 4 ↓

Analogs

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

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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) 1.08 7.65 -45.81 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 1.08 5.46 -10.9 0 4 0 38 249.358 4 ↓

Analogs

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

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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) 1.08 7.83 -37.18 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 1.08 5.97 -8.08 0 4 0 38 249.358 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.08 8.05 -37.54 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 1.08 6.18 -8.09 0 4 0 38 249.358 4 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[(1-m…

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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) 1.76 8.49 -42.68 1 4 1 39 264.393 5 ↓
Hi High (pH 8-9.5) 1.76 6.38 -7.9 0 4 0 38 263.385 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-[(1-m…

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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) 1.76 8.29 -46.08 1 4 1 39 264.393 5 ↓
Hi High (pH 8-9.5) 1.76 6.1 -10.82 0 4 0 38 263.385 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-[(1-m…

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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) 1.76 8.31 -45.21 1 4 1 39 264.393 5 ↓
Hi High (pH 8-9.5) 1.76 6.18 -10.67 0 4 0 38 263.385 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-[(1-m…

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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) 1.76 8.49 -42.69 1 4 1 39 264.393 5 ↓
Hi High (pH 8-9.5) 1.76 6.42 -7.86 0 4 0 38 263.385 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[(1-methylpyr…

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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) 2.32 9.45 -40.05 1 4 1 39 278.42 6 ↓
Hi High (pH 8-9.5) 2.32 7.59 -9.71 0 4 0 38 277.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[(1-methylpyr…

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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) 2.32 9.05 -46.52 1 4 1 39 278.42 6 ↓
Hi High (pH 8-9.5) 2.32 6.85 -10.82 0 4 0 38 277.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[(1-methylpyr…

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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) 2.32 9.04 -45.83 1 4 1 39 278.42 6 ↓
Hi High (pH 8-9.5) 2.32 6.84 -10.53 0 4 0 38 277.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[(1-methylpyr…

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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) 2.32 9.25 -42.91 1 4 1 39 278.42 6 ↓
Hi High (pH 8-9.5) 2.32 7.18 -7.88 0 4 0 38 277.412 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[methyl-…

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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) 2.40 9.45 -40.6 1 4 1 39 292.447 5 ↓
Hi High (pH 8-9.5) 2.40 7.59 -9.54 0 4 0 38 291.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[methyl-…

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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) 2.40 9.06 -46.85 1 4 1 39 292.447 5 ↓
Hi High (pH 8-9.5) 2.40 6.86 -10.66 0 4 0 38 291.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[methyl-…

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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) 2.40 9.05 -46.19 1 4 1 39 292.447 5 ↓
Hi High (pH 8-9.5) 2.40 6.85 -10.37 0 4 0 38 291.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[methyl-…

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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) 2.40 9.45 -38.54 1 4 1 39 292.447 5 ↓
Hi High (pH 8-9.5) 2.40 7.58 -7.95 0 4 0 38 291.439 5 ↓

Parameters Provided:

ring.id = 116940
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 = 116940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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