UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) -1.63 -2.65 -43.81 5 8 1 110 255.302 5 ↓
Mid Mid (pH 6-8) -1.18 -4.31 -63.41 4 8 0 114 254.294 5 ↓
Lo Low (pH 4.5-6) -1.63 -0.38 -124.05 6 8 2 112 256.31 5 ↓

Analogs

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

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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) -1.50 1.08 -44.24 3 8 1 89 283.356 5 ↓
Lo Low (pH 4.5-6) -1.50 3.35 -124.52 4 8 2 90 284.364 5 ↓

Parameters Provided:

ring.id = 116311
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 = 116311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116311&filter.purchasability=annotated

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