UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[2-(1-cyclohexenyl)ethylamino]-1,3,6-trimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[2-(1-cyclohexenyl)ethylamino]…

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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) 2.46 8.59 -7.79 1 6 0 69 328.416 4 ↓

Analogs

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Popular Name: 5-[2-(1-cyclohexenyl)ethylamino]-6-ethyl-1,3-dimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[2-(1-cyclohexenyl)ethylamino]…

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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) 2.92 9.58 -7.94 1 6 0 69 342.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(1-cyclohexenyl)ethylamino]-1,3-dimethyl-pyrido[3,2-e]pyrimidine-2,4-dione 5-[2-(1-cyclohexenyl)ethylamino]…

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) 2.03 8.21 -6.92 1 6 0 69 314.389 4 ↓
Lo Low (pH 4.5-6) -1.71 8.5 -40.31 2 6 1 71 315.397 4 ↓

Parameters Provided:

ring.id = 125619
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 = 125619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=125619&filter.purchasability=annotated

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