UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37987003
37987003

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Popular Name: 6-(4-piperidylamino)-2H-1,2,4-triazine-3,5-dione 6-(4-piperidylamino)-2H-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) -1.41 -1.65 -47.52 5 7 1 107 212.233 2 ↓
Mid Mid (pH 6-8) -0.95 -3.31 -61.07 4 7 0 110 211.225 2 ↓

Analogs

37987005
37987005

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

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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) -1.27 2.07 -48.18 3 7 1 86 240.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-diethyl-6-[(1-methyl-4-piperidyl)amino]-1,2,4-triazine-3,5-dione 2,4-diethyl-6-[(1-methyl-4-piper…

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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) 0.08 6.19 -42.98 2 7 1 73 282.368 4 ↓

Parameters Provided:

ring.id = 116312
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 = 116312 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116312&filter.purchasability=annotated

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