ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36160935

Analogs

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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	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	0.35	0.60	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	0.35	0.60	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)	3.17	9.74	-45.95	2	3	1	33	296.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.27	-5.87	1	3	0	32	295.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.96	-86.45	3	3	2	34	297.377	4	↓ MOL2 SDF SMILES Flexibase

36160940

Analogs

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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	2.5	0.52	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	2.5	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)	3.57	10.31	-45.41	2	3	1	33	310.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	10.79	-84.18	3	3	2	34	311.404	5	↓ MOL2 SDF SMILES Flexibase

36160944

Analogs

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Popular Name: ethyl ethyl

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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	430	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	430	0.39	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	430	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)	3.57	9.12	-7.79	1	4	0	55	310.328	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	9.6	-39.1	2	4	1	56	311.336	5	↓ MOL2 SDF SMILES Flexibase

36160948

Analogs

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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	4	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	4.1	0.47	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	4.1	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)	4.22	11.74	-42.71	2	3	1	33	338.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	12.22	-81.06	3	3	2	34	339.458	7	↓ MOL2 SDF SMILES Flexibase

36161027

Analogs

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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	4	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	4.1	0.49	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	4.1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	8.44	-13.3	1	4	0	49	323.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.91	-39.8	2	4	1	50	324.379	4	↓ MOL2 SDF SMILES Flexibase

36161031

Analogs

36161035

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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	1	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	0.71	0.51	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	0.71	0.51	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)	4.47	11.23	-43.18	2	3	1	33	338.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	9.09	-4.86	1	3	0	32	337.442	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	11.71	-86.48	3	3	2	34	339.458	5	↓ MOL2 SDF SMILES Flexibase

36161035

Analogs

36161031

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	1	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	0.71	0.51	Binding ≤ 1μM
Q8MMZ8_EIMTE	Q8MMZ8	CGMP-dependent Protein Kinase, Eimte	0.71	0.51	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)	4.47	11.23	-43.53	2	3	1	33	338.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	9.32	-5.03	1	3	0	32	337.442	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	11.7	-87.6	3	3	2	34	339.458	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78527
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 = 78527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=78527&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": "78527"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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