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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3999510

Zinc Item 3999510

Analogs

3999511
3999512
3999513
4859482
4859483

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromophenyl)BLAHcarboxylic (3-bromophenyl)BLAHcarboxylic

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPAC-1-E	Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.31	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)	4.85	-1.55	-63.55	1	3	-1	52	369.238	2	↓ MOL2 SDF SMILES Flexibase

3999511

Zinc Item 3999511

Analogs

3999512
3999513
3999510

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromophenyl)BLAHcarboxylic (3-bromophenyl)BLAHcarboxylic

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPAC-1-E	Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.31	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)	4.85	-1.04	-62.61	1	3	-1	52	369.238	2	↓ MOL2 SDF SMILES Flexibase

3999512

Zinc Item 3999512

Analogs

3999513
4859482
4859483
4859484
4859485

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromophenyl)BLAHcarboxylic (3-bromophenyl)BLAHcarboxylic

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPAC-1-E	Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.31	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)	4.85	-1.09	-54.92	1	3	-1	52	369.238	2	↓ MOL2 SDF SMILES Flexibase

3999513

Zinc Item 3999513

Analogs

4859482
4859483
4859484
4859485
3999510

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromophenyl)BLAHcarboxylic (3-bromophenyl)BLAHcarboxylic

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPAC-1-E	Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.31	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)	4.85	-1.2	-56.81	1	3	-1	52	369.238	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = PPAC_BOVIN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PPAC\\_BOVIN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=PPAC_BOVIN&filter.purchasability=purchasable

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', {
        "annotation.name": "PPAC_BOVIN"        

    });
</script>