UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclopentylamino)-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) 1.86 -0.92 -12.59 1 6 0 75 294.38 6 ↓

Analogs

4890314
4890314
41689017
41689017
48778083
48778083
48778086
48778086
48892466
48892466

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclopentylamino)-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) 2.87 -0.87 -12.48 1 6 0 75 324.45 7 ↓

Analogs

4890314
4890314

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Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclopentylamino)-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) 1.20 -1.88 -14.74 1 7 0 84 312.395 7 ↓

Analogs

36977528
36977528
36977530
36977530
34378311
34378311
34378312
34378312

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Popular Name: N-[(1S)-2-(cyclopentylamino)-1-methyl-2-oxo-ethyl]thiadiazole-4-carboxamide N-[(1S)-2-(cyclopentylamino)-1-m…

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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) 0.80 1.36 -10.83 2 6 0 84 268.342 4 ↓

Analogs

36977528
36977528
36977530
36977530
34378311
34378311
34378312
34378312

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(cyclopentylamino)-1-methyl-2-oxo-ethyl]thiadiazole-4-carboxamide N-[(1R)-2-(cyclopentylamino)-1-m…

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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) 0.80 1.36 -10.94 2 6 0 84 268.342 4 ↓

Parameters Provided:

ring.id = 225204
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 = 225204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225204&filter.purchasability=annotated

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