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

3975277

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Aldrich CPR
- PH001843|ALDRICH

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	690	0.45	Binding ≤ 10μM
PGH1-5-E	Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	740	0.45	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	10	0.59	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	300	0.48	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)	3.71	2.07	-42.5	0	3	-1	49	312.05	2	↓ MOL2 SDF SMILES Flexibase

14711629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KURARINONE KURARINONE

Find On: PubMed — Wikipedia — Google

Vendors

Ambinter
- Amb8627765

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-2-E	Beta-secretase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7200	0.22	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	4600	0.23	Binding ≤ 10μM
PGH1-5-E	Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	600	0.27	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.25	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)	6.19	6.87	-13.88	3	6	0	96	438.52	7	↓ MOL2 SDF SMILES Flexibase

14711632

Analogs

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Popular Name: DNC007647 DNC007647

Find On: PubMed — Wikipedia — Google

Vendors

Ambinter
- Amb8627765

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-2-E	Beta-secretase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7200	0.22	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	4600	0.23	Binding ≤ 10μM
PGH1-5-E	Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	600	0.27	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.25	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)	6.19	6.69	-13.48	3	6	0	96	438.52	7	↓ 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

40393108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Glutinone Glutinone

Find On: PubMed — Wikipedia — Google

Vendors

AK Scientific
- W2393

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	3600	0.25	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)	7.84	14.84	-3.63	0	1	0	17	424.713	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = PGH1-5-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 'PGH1-5-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=PGH1-5-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": "PGH1-5-E",        
        "target.type": "B10"        

    });
</script>