ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66066320

Analogs

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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	84	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	84.1	0.35	Binding ≤ 1μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	2320	0.28	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	11.52	-11.79	0	6	0	60	376.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	9.98	-33.67	1	6	1	62	377.468	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	11.34	-44.11	1	6	1	61	377.468	4	↓ MOL2 SDF SMILES Flexibase

66066321

Analogs

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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	84	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	84.1	0.35	Binding ≤ 1μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	2320	0.28	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	11.53	-11.79	0	6	0	60	376.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	9.98	-33.93	1	6	1	62	377.468	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	11.33	-44.11	1	6	1	61	377.468	4	↓ MOL2 SDF SMILES Flexibase

66066671

Analogs

Draw Identity 99% 90% 80% 70%

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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	4640	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	115	0.37	Binding ≤ 1μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	115	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	12.13	-10.12	0	5	0	51	346.434	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.24	10.58	-32.84	1	5	1	53	347.442	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	11.95	-46.03	1	5	1	52	347.442	3	↓ MOL2 SDF SMILES Flexibase

66066672

Analogs

Draw Identity 99% 90% 80% 70%

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	4640	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	115	0.37	Binding ≤ 1μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	115	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	12.13	-10.17	0	5	0	51	346.434	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.24	10.58	-33.02	1	5	1	53	347.442	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	11.93	-46.03	1	5	1	52	347.442	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 466220
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 = 466220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=466220&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "466220"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results