ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13671734

Analogs

34883821
34883822
37083092
37083093

Draw Identity 99% 90% 80% 70%

Popular Name: LS-115241 LS-115241

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2-1-E	Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	970	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2_RAT	Q01827	Synaptic Vesicular Amine Transporter, Rat	45	0.45	Binding ≤ 1μM
VMAT2_HUMAN	Q05940	Synaptic Vesicular Amine Transporter, Human	970	0.37	Binding ≤ 1μM
VMAT2_HUMAN	Q05940	Synaptic Vesicular Amine Transporter, Human	970	0.37	Binding ≤ 10μM
VMAT2_RAT	Q01827	Synaptic Vesicular Amine Transporter, Rat	45	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)	5.87	14.46	-36.21	1	1	1	4	308.489	6	↓ MOL2 SDF SMILES Flexibase

13671736

Analogs

34883821
34883822
37083092
37083093

Draw Identity 99% 90% 80% 70%

Popular Name: LS-115241 LS-115241

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2-1-E	Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6460	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2_RAT	Q01827	Synaptic Vesicular Amine Transporter, Rat	2110	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)	5.87	14.19	-36.57	1	1	1	4	308.489	6	↓ MOL2 SDF SMILES Flexibase

13671738

Analogs

34883821
34883822
37083092
37083093

Draw Identity 99% 90% 80% 70%

Popular Name: LS-115241 LS-115241

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2-1-E	Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6460	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2_RAT	Q01827	Synaptic Vesicular Amine Transporter, Rat	4050	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)	5.87	14.2	-36.6	1	1	1	4	308.489	6	↓ MOL2 SDF SMILES Flexibase

13671751

Analogs

34963572
34963574
34963588
34963590
37870682

Draw Identity 99% 90% 80% 70%

Popular Name: LS-115239 LS-115239

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2-1-E	Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	2310	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2_RAT	Q01827	Synaptic Vesicular Amine Transporter, Rat	23	0.49	Binding ≤ 1μM
VMAT2_RAT	Q01827	Synaptic Vesicular Amine Transporter, Rat	23	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)	5.62	13.02	-44.89	2	1	1	17	294.462	6	↓ MOL2 SDF SMILES Flexibase

13671760

Analogs

34883821
34883822
37083092
37083093

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
ACHA7-5-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	9630	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7_RAT	Q05941	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat	9630	0.29	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)	1.89	15.66	-33.58	0	1	1	0	322.516	6	↓ MOL2 SDF SMILES Flexibase

13671762

Analogs

34883821
34883822
34963572
34963574
37083092

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
ACHA7-5-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	2390	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7_RAT	Q05941	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat	2390	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)	1.89	15.57	-33.62	0	1	1	0	322.516	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150565
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 = 150565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150565&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": "150565"        

    });
</script>

ZINC 12

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results