UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5,6,7-trimethyl-1-[[4-(2-pyridyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,6,7-trimethyl-1-[[4-(2-pyridyl…

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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) 1.64 11.71 -53.18 1 7 1 56 370.506 3 ↓
Mid Mid (pH 6-8) 1.64 11.41 -26.97 0 7 0 55 369.498 3 ↓
Lo Low (pH 4.5-6) 1.64 13.08 -61.02 1 7 1 56 370.506 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dimethyl-1-[[4-(2-pyridyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,7-dimethyl-1-[[4-(2-pyridyl)pi…

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) 1.26 11.28 -54.29 1 7 1 56 356.479 3 ↓
Mid Mid (pH 6-8) 1.26 10.96 -28.02 0 7 0 55 355.471 3 ↓
Lo Low (pH 4.5-6) 1.26 12.65 -62.69 1 7 1 56 356.479 3 ↓

Parameters Provided:

ring.id = 123481
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 = 123481 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123481&filter.purchasability=annotated

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