UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37988075
37988075
37988076
37988076

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Popular Name: 6-(2-piperazin-1-ylethylamino)-2H-1,2,4-triazine-3,5-dione 6-(2-piperazin-1-ylethylamino)-2…

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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) -1.90 -3.43 -44.6 5 8 1 110 241.275 4 ↓
Mid Mid (pH 6-8) -1.45 -5.1 -61.92 4 8 0 114 240.267 4 ↓
Lo Low (pH 4.5-6) -1.90 -1.17 -125.7 6 8 2 112 242.283 4 ↓

Analogs

37988037
37988037
37988038
37988038

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Popular Name: 2,4-dimethyl-6-(2-piperazin-1-ylethylamino)-1,2,4-triazine-3,5-dione 2,4-dimethyl-6-(2-piperazin-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.77 0.3 -45.17 3 8 1 89 269.329 4 ↓
Lo Low (pH 4.5-6) -1.77 2.56 -126.31 4 8 2 90 270.337 4 ↓
Lo Low (pH 4.5-6) -1.77 1.22 -43.66 3 8 1 85 269.329 4 ↓

Parameters Provided:

ring.id = 116305
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 = 116305 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116305&filter.purchasability=annotated

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