ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53298129

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	12	0.37	Binding ≤ 10μM
PDK1-1-E	Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	374	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	12	0.37	Binding ≤ 1μM
PDK1_HUMAN	Q15118	Pyruvate Dehydrogenase Kinase Isoform 1, Human	374	0.30	Binding ≤ 1μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	12	0.37	Binding ≤ 10μM
PDK1_HUMAN	Q15118	Pyruvate Dehydrogenase Kinase Isoform 1, Human	374	0.30	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)	1.72	8.15	-49.23	5	8	1	115	404.498	5	↓ MOL2 SDF SMILES Flexibase

53298132

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
PDK1-1-E	Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	36	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	1	0.47	Binding ≤ 1μM
PDK1_HUMAN	Q15118	Pyruvate Dehydrogenase Kinase Isoform 1, Human	36	0.39	Binding ≤ 1μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	1	0.47	Binding ≤ 10μM
PDK1_HUMAN	Q15118	Pyruvate Dehydrogenase Kinase Isoform 1, Human	36	0.39	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)	0.58	5.28	-54.4	6	8	1	126	364.433	6	↓ MOL2 SDF SMILES Flexibase

64539060

Analogs

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	7.29	-55.57	5	10	1	128	521.499	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6	-11.08	4	10	0	123	520.491	8	↓ MOL2 SDF SMILES Flexibase

64539061

Analogs

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	7.06	-55.41	5	10	1	128	503.509	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.8	-11.26	4	10	0	123	502.501	7	↓ MOL2 SDF SMILES Flexibase

64539076

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	4.72	-55.47	6	10	1	139	475.455	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38782
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 = 38782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38782&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": "38782"        

    });
</script>

ZINC 12

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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