UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-(6-methyl-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3R)-3-(6-methyl-3-pyridyl)-1,1-…

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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) -0.32 -0.65 -16.09 1 4 0 67 227.285 1 ↓

Analogs

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Popular Name: (3S)-3-(6-methyl-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3S)-3-(6-methyl-3-pyridyl)-1,1-…

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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) -0.32 -0.68 -14.75 1 4 0 67 227.285 1 ↓

Analogs

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Popular Name: (3R)-3-(5-fluoro-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3R)-3-(5-fluoro-3-pyridyl)-1,1-…

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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) -0.06 -1.19 -15.61 1 4 0 67 231.248 1 ↓

Analogs

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Popular Name: (3S)-3-(5-fluoro-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3S)-3-(5-fluoro-3-pyridyl)-1,1-…

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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) -0.06 -1.22 -14.63 1 4 0 67 231.248 1 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-3-(3-pyridyl)thiolan-3-ol (3R)-1,1-dioxo-3-(3-pyridyl)thio…

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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) -0.37 -1.26 -15.95 1 4 0 67 213.258 1 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-3-(3-pyridyl)thiolan-3-ol (3S)-1,1-dioxo-3-(3-pyridyl)thio…

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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) -0.37 -1.29 -14.64 1 4 0 67 213.258 1 ↓

Analogs

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Popular Name: (3R)-3-(2-amino-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3R)-3-(2-amino-3-pyridyl)-1,1-d…

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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) -0.60 -2.12 -14.51 3 5 0 93 228.273 1 ↓
Lo Low (pH 4.5-6) -0.60 -1.64 -47.13 4 5 1 95 229.281 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-amino-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3S)-3-(2-amino-3-pyridyl)-1,1-d…

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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) -0.60 -2.12 -13.74 3 5 0 93 228.273 1 ↓
Lo Low (pH 4.5-6) -0.60 -1.64 -44.99 4 5 1 95 229.281 1 ↓

Analogs

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Popular Name: (3R)-3-(4-amino-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3R)-3-(4-amino-3-pyridyl)-1,1-d…

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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) -0.96 -2.53 -47.79 4 5 1 95 229.281 1 ↓
Hi High (pH 8-9.5) -0.96 -2.98 -15.01 3 5 0 93 228.273 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-amino-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3S)-3-(4-amino-3-pyridyl)-1,1-d…

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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) -0.96 -2.52 -46.66 4 5 1 95 229.281 1 ↓
Hi High (pH 8-9.5) -0.96 -2.98 -13.77 3 5 0 93 228.273 1 ↓

Analogs

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Popular Name: (3R)-3-(2-amino-4-methyl-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3R)-3-(2-amino-4-methyl-3-pyrid…

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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) -0.22 -1.68 -16.77 3 5 0 93 242.3 1 ↓
Mid Mid (pH 6-8) -0.22 -1.22 -47.34 4 5 1 95 243.308 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-amino-4-methyl-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3S)-3-(2-amino-4-methyl-3-pyrid…

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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) -0.22 -1.39 -13.63 3 5 0 93 242.3 1 ↓
Mid Mid (pH 6-8) -0.22 -0.92 -44.06 4 5 1 95 243.308 1 ↓

Analogs

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Popular Name: (3R)-3-(2-amino-5-methyl-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3R)-3-(2-amino-5-methyl-3-pyrid…

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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) -0.17 -1.48 -14.3 3 5 0 93 242.3 1 ↓
Mid Mid (pH 6-8) -0.17 -1.01 -45.77 4 5 1 95 243.308 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-amino-5-methyl-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3S)-3-(2-amino-5-methyl-3-pyrid…

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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) -0.17 -1.48 -13.53 3 5 0 93 242.3 1 ↓
Mid Mid (pH 6-8) -0.17 -1.01 -43.47 4 5 1 95 243.308 1 ↓

Analogs

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Popular Name: (3R)-3-(2-amino-5-chloro-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3R)-3-(2-amino-5-chloro-3-pyrid…

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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) 0.22 -1.63 -14.08 3 5 0 93 262.718 1 ↓

Analogs

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Popular Name: (3S)-3-(2-amino-5-chloro-3-pyridyl)-1,1-dioxo-thiolan-3-ol (3S)-3-(2-amino-5-chloro-3-pyrid…

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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) 0.22 -1.63 -12.96 3 5 0 93 262.718 1 ↓

Parameters Provided:

ring.id = 320752
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 = 320752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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