UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5Z)-5-[[1-(2-chloroethyl)pyrazol-4-yl]methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[[1-(2-chloroethyl)pyrazo…

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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) 1.26 2.38 -48.5 0 4 -1 54 272.762 3 ↓
Lo Low (pH 4.5-6) 0.81 4.47 -13.47 1 4 0 51 273.77 3 ↓

Analogs

2787567
2787567
13959935
13959935

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Popular Name: (5E)-5-[(1-methylpyrazol-4-yl)methylene]-2-thioxo-3-thiazolin-4-olate (5E)-5-[(1-methylpyrazol-4-yl)me…

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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) 0.66 1.45 -48.99 0 4 -1 54 224.29 1 ↓

Analogs

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Popular Name: (5E)-5-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylene]-2-thioxo-3-thiazolin-4-olate (5E)-5-[(1-ethyl-3,5-dimethyl-py…

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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) 1.48 4.11 -44.38 0 4 -1 54 266.371 2 ↓

Analogs

13959935
13959935

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(1-ethylpyrazol-4-yl)methylene]-2-thioxo-3-thiazolin-4-olate (5E)-5-[(1-ethylpyrazol-4-yl)met…

Find On: PubMed — Wikipedia — Google

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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) 1.04 2.32 -49.34 0 4 -1 54 238.317 2 ↓
Lo Low (pH 4.5-6) 0.58 4.14 -14.39 1 4 0 51 239.325 2 ↓

Parameters Provided:

ring.id = 173065
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 = 173065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=173065&filter.purchasability=annotated

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