UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic 3-[4-(3,5-dioxo-2H-1,2,4-triazin…

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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) -1.58 1.99 -51.89 3 9 0 126 269.261 4 ↓
Hi High (pH 8-9.5) -1.12 -1.93 -85.66 1 9 -2 128 267.245 4 ↓
Mid Mid (pH 6-8) -1.12 0.3 -70.28 2 9 -1 130 268.253 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic 3-[4-(2,4-dimethyl-3,5-dioxo-1,2…

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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) -1.44 5.73 -51.8 1 9 0 105 297.315 4 ↓
Hi High (pH 8-9.5) -1.44 3.48 -45.49 0 9 -1 104 296.307 4 ↓

Parameters Provided:

ring.id = 116268
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 = 116268 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116268&filter.purchasability=annotated

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