UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21948246
21948246

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Popular Name: 5-methyl-1-(2-naphthyl)-1,2,4-triazole-3-carboxylic 5-methyl-1-(2-naphthyl)-1,2,4-tr…

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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) 1.89 8.88 -61.82 0 5 -1 71 252.253 2 ↓

Analogs

36879551
36879551
36879775
36879775
21948246
21948246

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Popular Name: 5-ethyl-1-(2-naphthyl)-1,2,4-triazole-3-carboxylic 5-ethyl-1-(2-naphthyl)-1,2,4-tri…

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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) 2.47 9.49 -61.35 0 5 -1 71 266.28 3 ↓

Analogs

36879551
36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-naphthyl)-5-propyl-1,2,4-triazole-3-carboxylic 1-(2-naphthyl)-5-propyl-1,2,4-tr…

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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) 2.97 10.27 -61.18 0 5 -1 71 280.307 4 ↓

Analogs

36879551
36879551
36879775
36879775
36879228
36879228
21948246
21948246

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Popular Name: 5-isopropyl-1-(2-naphthyl)-1,2,4-triazole-3-carboxylic 5-isopropyl-1-(2-naphthyl)-1,2,4…

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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) 2.95 9.88 -61.8 0 5 -1 71 280.307 3 ↓

Parameters Provided:

ring.id = 122489
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 = 122489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=122489&filter.purchasability=annotated

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