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

36160081

Analogs

36160087
36160092
36160097

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2767	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	2767	0.26	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)	4.15	11.85	-61.38	1	5	-1	81	412.481	10	↓ MOL2 SDF SMILES Flexibase

36160087

Analogs

36160092
36160097
36160081

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
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2767	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	2767	0.26	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)	4.15	11.65	-64.57	1	5	-1	81	412.481	10	↓ MOL2 SDF SMILES Flexibase

36160092

Analogs

36160097
36160081

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
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2767	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	2767	0.26	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)	4.15	11.83	-61.36	1	5	-1	81	412.481	10	↓ MOL2 SDF SMILES Flexibase

36160097

Analogs

36160081

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
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2767	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	2767	0.26	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)	4.15	11.65	-64.78	1	5	-1	81	412.481	10	↓ MOL2 SDF SMILES Flexibase

36160126

Analogs

36160131
36160135
36160143

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	42	0.34	Binding ≤ 10μM
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	425	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	42	0.34	Binding ≤ 1μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	42	0.34	Binding ≤ 10μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	425	0.30	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)	4.64	12.26	-60.51	1	5	-1	81	428.936	10	↓ MOL2 SDF SMILES Flexibase

36160131

Analogs

36160135
36160143
36160126

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
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	42	0.34	Binding ≤ 10μM
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	425	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	42	0.34	Binding ≤ 1μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	42	0.34	Binding ≤ 10μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	425	0.30	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)	4.64	12.28	-60.07	1	5	-1	81	428.936	10	↓ MOL2 SDF SMILES Flexibase

36160135

Analogs

36160143
36160126

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
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	42	0.34	Binding ≤ 10μM
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	425	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	42	0.34	Binding ≤ 1μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	42	0.34	Binding ≤ 10μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	425	0.30	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)	4.64	12.19	-61.72	1	5	-1	81	428.936	10	↓ MOL2 SDF SMILES Flexibase

36160143

Analogs

36160126

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
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	42	0.34	Binding ≤ 10μM
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	425	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	42	0.34	Binding ≤ 1μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	42	0.34	Binding ≤ 10μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	425	0.30	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)	4.64	12.22	-60.98	1	5	-1	81	428.936	10	↓ MOL2 SDF SMILES Flexibase

36160151

Analogs

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
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.30	Binding ≤ 10μM
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	105	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	70	0.30	Binding ≤ 1μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	70	0.30	Binding ≤ 10μM
PE2R4_RAT	P43114	Prostanoid EP4 Receptor, Rat	105	0.30	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)	4.86	12.67	-62.8	1	5	-1	81	462.488	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77829
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 = 77829 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77829&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": "77829"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

Analogs

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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