UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[[(3R)-1,1-dioxothiol…

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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) 0.82 3.13 -14.45 0 4 0 54 273.398 3 ↓
Mid Mid (pH 6-8) 0.82 5.17 -52 1 4 1 56 274.406 3 ↓

Analogs

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Popular Name: (2S,4S)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[[(3R)-1,1-dioxothiol…

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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) 0.82 2.47 -15.41 0 4 0 54 273.398 3 ↓
Mid Mid (pH 6-8) 0.82 4.55 -58.83 1 4 1 56 274.406 3 ↓

Analogs

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Popular Name: (2R,4R)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[[(3R)-1,1-dioxothiol…

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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) 0.82 2.53 -12.75 0 4 0 54 273.398 3 ↓
Mid Mid (pH 6-8) 0.82 4.78 -58.75 1 4 1 56 274.406 3 ↓

Analogs

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Popular Name: (2R,4S)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[[(3R)-1,1-dioxothiol…

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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) 0.82 3.38 -12.64 0 4 0 54 273.398 3 ↓
Mid Mid (pH 6-8) 0.82 5.18 -51.31 1 4 1 56 274.406 3 ↓

Analogs

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Popular Name: (2S,4R)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[[(3R)-1,1-dioxothiol…

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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) 1.51 3.77 -14.41 0 4 0 54 287.425 4 ↓
Mid Mid (pH 6-8) 1.51 5.81 -52.35 1 4 1 56 288.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[[(3R)-1,1-dioxothiol…

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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) 1.51 3.05 -16.01 0 4 0 54 287.425 4 ↓
Mid Mid (pH 6-8) 1.51 5.41 -57.72 1 4 1 56 288.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[[(3R)-1,1-dioxothiol…

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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) 1.51 3.29 -15.95 0 4 0 54 287.425 4 ↓
Mid Mid (pH 6-8) 1.51 5.41 -59.41 1 4 1 56 288.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[[(3R)-1,1-dioxothiol…

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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) 1.51 4.02 -12.58 0 4 0 54 287.425 4 ↓
Mid Mid (pH 6-8) 1.51 5.82 -51.63 1 4 1 56 288.433 4 ↓

Analogs

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Popular Name: (2S,4R)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[[(3R)-1,1-dioxothiol…

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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) 2.07 4.32 -13.18 0 4 0 54 301.452 5 ↓
Mid Mid (pH 6-8) 2.07 6.37 -58.73 1 4 1 56 302.46 5 ↓

Analogs

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Popular Name: (2S,4S)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[[(3R)-1,1-dioxothiol…

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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) 2.07 3.8 -16.09 0 4 0 54 301.452 5 ↓
Mid Mid (pH 6-8) 2.07 6.17 -58.08 1 4 1 56 302.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[[(3R)-1,1-dioxothiol…

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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) 2.07 3.84 -16.32 0 4 0 54 301.452 5 ↓
Mid Mid (pH 6-8) 2.07 5.94 -58 1 4 1 56 302.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[[(3R)-1,1-dioxothiol…

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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) 2.07 4.13 -12.87 0 4 0 54 301.452 5 ↓
Mid Mid (pH 6-8) 2.07 6.37 -60.01 1 4 1 56 302.46 5 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[[(3R)-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) 2.15 4.53 -14.27 0 4 0 54 315.479 4 ↓
Mid Mid (pH 6-8) 2.15 6.57 -53.03 1 4 1 56 316.487 4 ↓

Analogs

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Popular Name: (2S,4S)-4-tert-butyl-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[[(3R)-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) 2.15 3.87 -15.3 0 4 0 54 315.479 4 ↓
Mid Mid (pH 6-8) 2.15 5.96 -60.2 1 4 1 56 316.487 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[[(3R)-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) 2.15 4.05 -15.87 0 4 0 54 315.479 4 ↓
Mid Mid (pH 6-8) 2.15 6.18 -60.26 1 4 1 56 316.487 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[[(3R)-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) 2.15 4.13 -12.78 0 4 0 54 315.479 4 ↓
Mid Mid (pH 6-8) 2.15 6.37 -60.86 1 4 1 56 316.487 4 ↓

Parameters Provided:

ring.id = 116452
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 = 116452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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