UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[2-(2-methoxyphenyl)ethyl-methyl-amino]-1-methyl-4-pyrimidin-4-yl-pyridin-2-one 6-[2-(2-methoxyphenyl)ethyl-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 1690 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 133 0.37 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 133 0.37 Binding ≤ 10μM

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) 2.39 10.79 -12.06 0 6 0 60 350.422 6 ↓
Lo Low (pH 4.5-6) 2.39 10.47 -47.17 1 6 1 61 351.43 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4-pyrimidin-4-yl-pyridin-2-one 6-[2-(2-methoxyphenyl)ethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 800 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 17.4 0.43 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 17.4 0.43 Binding ≤ 10μM

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) 2.14 8.64 -13.25 1 6 0 69 336.395 6 ↓

Parameters Provided:

ring.id = 466171
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 = 466171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=466171&filter.purchasability=annotated

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