UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-2-propenyl- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 2.36 -0.98 -12.18 1 6 0 75 308.407 6 ↓

Analogs

4890314
4890314
41689015
41689015
48778083
48778083
48778086
48778086
48892466
48892466

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(3-methylbutyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 3.37 -0.92 -12.69 1 6 0 75 338.477 7 ↓

Analogs

4965267
4965267
4965268
4965268
6452897
6452897
34378311
34378311
34378312
34378312

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-methoxyethyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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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) 1.70 3.89 -14.69 1 7 0 84 326.422 7 ↓

Parameters Provided:

ring.id = 225205
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 = 225205 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225205&filter.purchasability=annotated

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