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

1544807

Analogs

22060223
22060226
1532729

Draw Identity 99% 90% 80% 70%

Popular Name: Lipoic acid Lipoic acid

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Vendors

And 86 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-6-E	Acetylcholinesterase (cluster #6 Of 12), Eukaryotic	Eukaryotes	1	1.05	Binding ≤ 10μM
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	0	0.00	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)	2.25	8.4	-47.34	0	2	-1	40	205.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.42	-9.4	1	2	0	37	206.332	5	↓ MOL2 SDF SMILES Flexibase

1542865

Analogs

1542866
1542864

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Tractus
- TRA0070568

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-5-E	Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	100	0.58	Binding ≤ 10μM
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	100	0.58	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)	1.59	0.94	-53.26	0	5	-1	79	238.263	8	↓ MOL2 SDF SMILES Flexibase

435

Analogs

1846128
1846129
1846130

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Vendors

And 42 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	6500	0.40	Binding ≤ 10μM
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	10000	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)	2.79	9.51	-57.39	0	3	-1	57	245.298	4	↓ MOL2 SDF SMILES Flexibase

1846128

Analogs

435

Draw Identity 99% 90% 80% 70%

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Vendors

And 41 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	6500	0.40	Binding ≤ 10μM
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	10000	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)	2.79	9.48	-53.32	0	3	-1	57	245.298	4	↓ MOL2 SDF SMILES Flexibase

1846129

Analogs

435

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 42 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	6500	0.40	Binding ≤ 10μM
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	10000	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)	2.79	9.51	-54.43	0	3	-1	57	245.298	4	↓ MOL2 SDF SMILES Flexibase

1846130

Analogs

435

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 44 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	6500	0.40	Binding ≤ 10μM
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	10000	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)	2.79	9.48	-51.05	0	3	-1	57	245.298	4	↓ MOL2 SDF SMILES Flexibase

4474564

Analogs

5447612
12503900

Draw Identity 99% 90% 80% 70%

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Vendors

And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	9800	0.29	Binding ≤ 10μM
Z80193-5-O	L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other	Other	13	0.46	Functional ≤ 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)	5.68	15.87	-44.3	0	2	-1	40	327.488	14	↓ MOL2 SDF SMILES Flexibase

4474603

Analogs

5447613
13507111
13507113
28342223

Draw Identity 99% 90% 80% 70%

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Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	7100	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)	5.40	14.61	-44.22	0	2	-1	40	301.45	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.40	12.63	-6.05	1	2	0	37	302.458	13	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = PGH2-6-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PGH2-6-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=PGH2-6-E&target.type=B10&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', {
        "target.name": "PGH2-6-E",        
        "target.type": "B10"        

    });
</script>