ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56824206

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
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	779	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	779	0.36	Binding ≤ 1μM
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	779	0.36	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)	4.43	9.5	-8.77	1	4	0	51	335.432	4	↓ MOL2 SDF SMILES Flexibase

56824207

Analogs

40951123

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	51	0.34	Binding ≤ 10μM
PLK2-1-E	Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	172	0.32	Binding ≤ 10μM
PLK3-1-E	Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1382	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	51	0.34	Binding ≤ 1μM
PLK2_HUMAN	Q9NYY3	Serine/threonine-protein Kinase PLK2, Human	172	0.32	Binding ≤ 1μM
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	51	0.34	Binding ≤ 10μM
PLK2_HUMAN	Q9NYY3	Serine/threonine-protein Kinase PLK2, Human	172	0.32	Binding ≤ 10μM
PLK3_HUMAN	Q9H4B4	Serine/threonine-protein Kinase PLK3, Human	1382	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	8.62	-11.98	3	6	0	94	420.9	7	↓ MOL2 SDF SMILES Flexibase

56824209

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
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	214	0.35	Binding ≤ 10μM
PLK2-1-E	Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.44	Binding ≤ 10μM
PLK3-1-E	Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	214	0.35	Binding ≤ 1μM
PLK2_HUMAN	Q9NYY3	Serine/threonine-protein Kinase PLK2, Human	4	0.44	Binding ≤ 1μM
PLK3_HUMAN	Q9H4B4	Serine/threonine-protein Kinase PLK3, Human	24	0.40	Binding ≤ 1μM
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	214	0.35	Binding ≤ 10μM
PLK2_HUMAN	Q9NYY3	Serine/threonine-protein Kinase PLK2, Human	4	0.44	Binding ≤ 10μM
PLK3_HUMAN	Q9H4B4	Serine/threonine-protein Kinase PLK3, Human	24	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	8.51	-10.48	1	6	0	69	359.385	4	↓ MOL2 SDF SMILES Flexibase

56824210

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	625	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	625	0.35	Binding ≤ 1μM
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	625	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	10.35	-9.19	1	4	0	51	349.821	4	↓ MOL2 SDF SMILES Flexibase

56824211

Analogs

40951784

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	330	0.35	Binding ≤ 1μM
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	330	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.29	11.17	-8.33	1	4	0	51	343.43	4	↓ MOL2 SDF SMILES Flexibase

56824212

Analogs

40951784

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
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	549	0.35	Binding ≤ 10μM
PLK2-1-E	Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1449	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	549	0.35	Binding ≤ 1μM
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	549	0.35	Binding ≤ 10μM
PLK2_HUMAN	Q9NYY3	Serine/threonine-protein Kinase PLK2, Human	1449	0.33	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)	4.89	10.52	-8.6	1	4	0	51	329.403	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 168128
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 = 168128 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=168128&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": "168128"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results