UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9022382
9022382
4846414
4846414
5610105
5610105

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Popular Name: [2-(6-amino-1-isobutyl-3-methyl-2,4-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] [2-(6-amino-1-isobutyl-3-methyl-…

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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) 2.26 2.16 -14.9 2 8 0 113 387.436 7 ↓

Analogs

10862233
10862233
5049826
5049826

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(6-amino-1-isobutyl-3-methyl-2,4-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] [2-(6-amino-1-isobutyl-3-methyl-…

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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) 1.92 2.29 -14.31 2 8 0 113 387.436 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] [2-(4-amino-1,3-dimethyl-2,6-dio…

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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) 1.01 8.17 -18.96 2 11 0 159 441.194 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] [2-(4-amino-1,3-dimethyl-2,6-dio…

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) -0.87 3.79 -23.89 4 10 0 157 360.326 6 ↓

Parameters Provided:

ring.id = 2213
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 = 2213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=2213&filter.purchasability=annotated

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