UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(4-methyl-4-piperidyl)-[1,2,4]triazolo[4,3-a]pyrazine 3-(4-methyl-4-piperidyl)-[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) 0.40 4.37 -52.6 2 5 1 60 218.284 1 ↓

Analogs

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Popular Name: 3-(4-propyl-4-piperidyl)-[1,2,4]triazolo[4,3-a]pyrazine 3-(4-propyl-4-piperidyl)-[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) 1.28 5.32 -54.46 2 5 1 60 246.338 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethyl-4-piperidyl)-[1,2,4]triazolo[4,3-a]pyrazine 3-(4-ethyl-4-piperidyl)-[1,2,4]t…

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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) 0.73 4.56 -53.99 2 5 1 60 232.311 2 ↓

Parameters Provided:

ring.id = 288391
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 = 288391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=288391&filter.purchasability=annotated

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