UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-(6-bromo-2-pyridyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(6-bromo-2-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) 1.27 2.28 -25.04 1 5 0 76 319.18 2 ↓

Analogs

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Popular Name: (3R)-N-(6-bromo-2-pyridyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(6-bromo-2-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) 1.27 2.27 -26.52 1 5 0 76 319.18 2 ↓

Analogs

41894210
41894210

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Popular Name: (3S)-N-(3-methyl-2-pyridyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(3-methyl-2-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) 0.52 2.56 -22.58 1 5 0 76 254.311 2 ↓

Analogs

41894206
41894206

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Popular Name: (3R)-N-(3-methyl-2-pyridyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(3-methyl-2-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) 0.52 2.57 -23.98 1 5 0 76 254.311 2 ↓

Analogs

41898058
41898058

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Popular Name: (3S)-N-(3-hydroxy-2-pyridyl)-1,1-dioxo-thiolane-3-carboxamide (3S)-N-(3-hydroxy-2-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) -0.15 -0.18 -47.84 1 6 -1 99 255.275 2 ↓
Hi High (pH 8-9.5) -0.15 -0.15 -27.06 2 6 0 100 256.283 2 ↓
Mid Mid (pH 6-8) -0.15 -0.95 -22.08 2 6 0 96 256.283 2 ↓

Analogs

41898054
41898054

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Popular Name: (3R)-N-(3-hydroxy-2-pyridyl)-1,1-dioxo-thiolane-3-carboxamide (3R)-N-(3-hydroxy-2-pyridyl)-1,1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.15 -0.16 -48.82 1 6 -1 99 255.275 2 ↓
Hi High (pH 8-9.5) -0.15 -0.14 -27.34 2 6 0 100 256.283 2 ↓
Mid Mid (pH 6-8) -0.15 -0.93 -23.63 2 6 0 96 256.283 2 ↓

Parameters Provided:

ring.id = 568613
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 = 568613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=568613&filter.purchasability=annotated

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