UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.59 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 3000 0.59 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) 0.03 3.76 -11.92 0 5 0 65 183.163 4 ↓

Analogs

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Popular Name: 1-Methyl-1H-pyrrole-2,5-dione 1-Methyl-1H-pyrrole-2,5-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.93 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 5000 0.93 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) -0.21 1.45 -8 0 3 0 39 111.1 0 ↓

Analogs

2386965
2386965

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Popular Name: 1-[2-(4-Methoxy-phenyl)-ethyl]-pyrrole-2,5-dione 1-[2-(4-Methoxy-phenyl)-ethyl]-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.45 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 3000 0.45 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) 1.65 5.52 -9.54 0 4 0 48 231.251 4 ↓

Analogs

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Popular Name: Maleimide Maleimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 1.04 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 6000 1.04 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) -0.28 -1 -7.91 1 3 0 50 97.073 0 ↓

Analogs

6251342
6251342

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Popular Name: N-Benzylmaleimide N-Benzylmaleimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 5140 0.53 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) 1.38 5.46 -8.05 0 3 0 39 187.198 2 ↓

Analogs

71294
71294

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Popular Name: (5Z)-5-[(4-diethylaminophenyl)methylene]imidazolidine-2,4-dione (5Z)-5-[(4-diethylaminophenyl)me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 4200 0.40 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) 1.59 4.7 -35.15 3 5 0 70 260.317 4 ↓

Analogs

36611958
36611958

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Popular Name: (5Z)-5-[(4-ethylsulfanylphenyl)methylene]imidazolidine-2,4-dione (5Z)-5-[(4-ethylsulfanylphenyl)m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 7800 0.42 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) 1.55 4.16 -8.05 2 4 0 66 248.307 3 ↓
Mid Mid (pH 6-8) 2.01 1.33 -43.16 1 4 -1 69 247.299 3 ↓

Analogs

12410511
12410511
36611958
36611958

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Popular Name: 5-[(4-methylsulfanylphenyl)methylene]imidazolidine-2,4-dione 5-[(4-methylsulfanylphenyl)methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 6900 0.45 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) 1.17 3.31 -8.55 2 4 0 66 234.28 2 ↓

Analogs

5872567
5872567

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Popular Name: (5Z)-5-(3,4-dibenzoxybenzylidene)hydantoin (5Z)-5-(3,4-dibenzoxybenzylidene…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 1378 0.27 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) 3.57 -1.39 -12.85 2 6 0 84 400.434 7 ↓

Analogs

16923538
16923538

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Popular Name: 5-[(3,4,5-trimethoxyphenyl)methylene]imidazolidine-2,4-dione 5-[(3,4,5-trimethoxyphenyl)methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 214 0.47 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) 0.37 -1.94 -14.12 2 7 0 93 278.264 4 ↓

Analogs

38151010
38151010
8665105
8665105
12410470
12410470

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Popular Name: (5E)-5-[[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]methylene]imidazolidine-2,4-dione (5E)-5-[[4-[(Z)-(2,5-dioxoimidaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 2810 0.35 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) -0.46 -0.42 -14.17 4 8 0 131 298.258 2 ↓
Hi High (pH 8-9.5) 0.45 -5.77 -96.28 2 8 -2 138 296.242 2 ↓
Mid Mid (pH 6-8) 0.00 -2.98 -45.11 3 8 -1 135 297.25 2 ↓

Analogs

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Popular Name: 1-((4-METHOXYPHENYL)METHYL)-1H-PYRROLE-2,5-DIONE 1-((4-METHOXYPHENYL)METHYL)-1H-P…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2500 0.49 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 2500 0.49 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) 1.44 4.76 -8.95 0 4 0 48 217.224 3 ↓

Analogs

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Popular Name: 1-(2-Phenylethyl)-1H-pyrrole-2,5-dione 1-(2-Phenylethyl)-1H-pyrrole-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 7610 0.48 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) 1.59 6.22 -8.37 0 3 0 39 201.225 3 ↓

Analogs

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Popular Name: 1-(3-phenylpropyl)pyrrole-2,5-dione 1-(3-phenylpropyl)pyrrole-2,5-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.48 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 3000 0.48 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) 2.11 7 -8.93 0 3 0 39 215.252 4 ↓

Parameters Provided:

target.name = GSK3B-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'GSK3B-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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