UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41515215
41515215
41515218
41515218
41515221
41515221

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Popular Name: (2S)-3-[(2S)-1,4-dioxan-2-yl]-2-(4-methylthiazol-2-yl)-3-oxo-propanenitrile (2S)-3-[(2S)-1,4-dioxan-2-yl]-2-…

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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) -0.62 3.93 -11.12 0 5 0 72 252.295 3 ↓

Analogs

41515218
41515218
41515221
41515221
41515212
41515212

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Popular Name: (2R)-3-[(2S)-1,4-dioxan-2-yl]-2-(4-methylthiazol-2-yl)-3-oxo-propanenitrile (2R)-3-[(2S)-1,4-dioxan-2-yl]-2-…

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) -0.62 3.86 -10.84 0 5 0 72 252.295 3 ↓

Analogs

41515221
41515221
41515212
41515212
41515215
41515215

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(2R)-1,4-dioxan-2-yl]-2-(4-methylthiazol-2-yl)-3-oxo-propanenitrile (2S)-3-[(2R)-1,4-dioxan-2-yl]-2-…

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) -0.62 3.82 -10.66 0 5 0 72 252.295 3 ↓

Analogs

41515212
41515212
41515215
41515215
41515218
41515218

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(2R)-1,4-dioxan-2-yl]-2-(4-methylthiazol-2-yl)-3-oxo-propanenitrile (2R)-3-[(2R)-1,4-dioxan-2-yl]-2-…

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) -0.62 3.94 -11.2 0 5 0 72 252.295 3 ↓

Parameters Provided:

ring.id = 538419
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 = 538419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538419&filter.purchasability=annotated

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