ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36160959

Analogs

36160961

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.1	0.47	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	8.02	-40.73	3	4	1	53	352.433	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.5	-82.78	4	4	2	55	353.441	5	↓ MOL2 SDF SMILES Flexibase

36160961

Analogs

36160959

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.1	0.47	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	8.17	-40.55	3	4	1	53	352.433	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.84	-81.81	4	4	2	55	353.441	5	↓ MOL2 SDF SMILES Flexibase

36160965

Analogs

36160970
36160974
36160978

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.8	0.44	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.8	0.44	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)	3.48	8.78	-40.63	3	4	1	53	366.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	9.26	-83.95	4	4	2	55	367.468	5	↓ MOL2 SDF SMILES Flexibase

36160970

Analogs

36160974
36160978
36160965

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.8	0.44	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.8	0.44	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)	3.48	9.18	-39.47	3	4	1	53	366.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	9.66	-84.52	4	4	2	55	367.468	5	↓ MOL2 SDF SMILES Flexibase

36160974

Analogs

36160978
36160965

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	3.3	0.44	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	3.3	0.44	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)	3.48	8.75	-40.44	3	4	1	53	366.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	9.23	-84.03	4	4	2	55	367.468	5	↓ MOL2 SDF SMILES Flexibase

36160978

Analogs

36160965

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	3.3	0.44	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	3.3	0.44	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)	3.48	8.98	-40.53	3	4	1	53	366.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	9.46	-84.41	4	4	2	55	367.468	5	↓ MOL2 SDF SMILES Flexibase

36160983

Analogs

36160990

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.3	0.45	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.3	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	8.56	-13.53	2	5	0	61	364.424	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	9.04	-39.47	3	5	1	62	365.432	3	↓ MOL2 SDF SMILES Flexibase

36160990

Analogs

36160983

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.3	0.45	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.3	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	8.55	-13.35	2	5	0	61	364.424	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	9.03	-40.5	3	5	1	62	365.432	3	↓ MOL2 SDF SMILES Flexibase

36161012

Analogs

36161016

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	3.1	0.52	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	3.1	0.52	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)	3.51	8.55	-46.12	3	3	1	45	308.38	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.24	-87.87	4	3	2	47	309.388	3	↓ MOL2 SDF SMILES Flexibase

36161016

Analogs

36161012

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	3.1	0.52	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	3.1	0.52	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)	3.51	8.61	-46.32	3	3	1	45	308.38	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.27	-87.81	4	3	2	47	309.388	3	↓ MOL2 SDF SMILES Flexibase

36161040

Analogs

36161045

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	1	0.53	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	10.6	-41.97	2	3	1	33	322.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.53	-5.85	1	3	0	32	321.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.08	-86.18	3	3	2	34	323.415	3	↓ MOL2 SDF SMILES Flexibase

36161045

Analogs

36161040

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
Q8MMZ8-1-E	CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	1	0.53	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	10.6	-41.54	2	3	1	33	322.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.54	-5.86	1	3	0	32	321.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.07	-85.32	3	3	2	34	323.415	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78552
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 = 78552 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=78552&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": "78552"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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