UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,4R)-3-chloro-4-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]thiolane (3R,4R)-3-chloro-4-[[5-(trifluor…

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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) 2.38 4.36 -12.59 0 3 0 47 331.768 3 ↓

Analogs

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Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylpyridine-4-carboxylic 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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) 1.02 3.55 -51.21 0 5 -1 87 272.327 3 ↓

Analogs

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Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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) 1.02 3.56 -51.53 0 5 -1 87 272.327 3 ↓

Analogs

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Popular Name: 2-[(3S,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S,4S)-4-hydroxy-1,1-dioxo-t…

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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) 0.10 0.43 -55.49 1 6 -1 107 288.326 3 ↓

Analogs

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Popular Name: 2-[(3R,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanylpyridine-4-carboxylic 2-[(3R,4S)-4-hydroxy-1,1-dioxo-t…

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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) 0.10 0.21 -54.66 1 6 -1 107 288.326 3 ↓

Analogs

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Popular Name: 2-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S,4R)-4-hydroxy-1,1-dioxo-t…

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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) 0.10 0.18 -54.2 1 6 -1 107 288.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanylpyridine-4-carboxylic 2-[(3R,4R)-4-hydroxy-1,1-dioxo-t…

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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) 0.10 0.39 -55.65 1 6 -1 107 288.326 3 ↓

Analogs

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Popular Name: 6-[(3R)-1,1-dioxothiolan-3-yl]sulfanylpyridine-3-carboxylic 6-[(3R)-1,1-dioxothiolan-3-yl]su…

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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) 0.73 3.53 -50.11 0 5 -1 87 272.327 3 ↓

Analogs

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Popular Name: 6-[(3S)-1,1-dioxothiolan-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S)-1,1-dioxothiolan-3-yl]su…

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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) 0.73 3.54 -49.57 0 5 -1 87 272.327 3 ↓

Analogs

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Popular Name: 6-[(3S,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S,4S)-4-hydroxy-1,1-dioxo-t…

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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) -0.18 0.42 -55.57 1 6 -1 107 288.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanylpyridine-3-carboxylic 6-[(3R,4S)-4-hydroxy-1,1-dioxo-t…

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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) -0.18 0.18 -56.5 1 6 -1 107 288.326 3 ↓

Analogs

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Popular Name: 6-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S,4R)-4-hydroxy-1,1-dioxo-t…

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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) -0.18 0.18 -56.23 1 6 -1 107 288.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanylpyridine-3-carboxylic 6-[(3R,4R)-4-hydroxy-1,1-dioxo-t…

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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) -0.18 0.37 -56.5 1 6 -1 107 288.326 3 ↓

Analogs

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Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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) 1.50 4.79 -58.5 0 5 -1 87 300.381 3 ↓
Lo Low (pH 4.5-6) 1.50 5.02 -51.56 1 5 0 88 301.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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) 1.50 4.8 -59.44 0 5 -1 87 300.381 3 ↓
Lo Low (pH 4.5-6) 1.50 4.98 -54.79 1 5 0 88 301.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(3S,4S)-4-hydroxy-1,1-dioxo-t…

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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) 0.58 1.68 -62.57 1 6 -1 107 316.38 3 ↓
Lo Low (pH 4.5-6) 0.58 1.95 -55.12 2 6 0 109 317.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(3R,4S)-4-hydroxy-1,1-dioxo-t…

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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) 0.58 1.47 -61.06 1 6 -1 107 316.38 3 ↓
Lo Low (pH 4.5-6) 0.58 1.72 -51.47 2 6 0 109 317.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(3S,4R)-4-hydroxy-1,1-dioxo-t…

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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) 0.58 1.44 -59.71 1 6 -1 107 316.38 3 ↓
Lo Low (pH 4.5-6) 0.58 1.7 -51.68 2 6 0 109 317.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(3R,4R)-4-hydroxy-1,1-dioxo-t…

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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) 0.58 1.66 -62.56 1 6 -1 107 316.38 3 ↓
Lo Low (pH 4.5-6) 0.58 1.91 -53.7 2 6 0 109 317.388 3 ↓

Parameters Provided:

ring.id = 75813
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 = 75813 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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