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

49553039

Analogs

36373548

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
HCAR2-1-E	HM74 Nicotinic Acid GPCR (cluster #1 Of 4), Eukaryotic	Eukaryotes	3600	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	3600	0.42	Binding ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	4800	0.41	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)	2.83	4.79	-36.86	1	6	-1	81	245.31	5	↓ MOL2 SDF SMILES Flexibase

49553040

Analogs

36373548

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
HCAR2-1-E	HM74 Nicotinic Acid GPCR (cluster #1 Of 4), Eukaryotic	Eukaryotes	3600	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	3600	0.42	Binding ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	4800	0.41	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)	2.83	4.79	-36.85	1	6	-1	81	245.31	5	↓ MOL2 SDF SMILES Flexibase

49554518

Analogs

36373548

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
HCAR2-1-E	HM74 Nicotinic Acid GPCR (cluster #1 Of 4), Eukaryotic	Eukaryotes	800	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	800	0.45	Binding ≤ 1μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	870	0.45	Binding ≤ 1μM
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	800	0.45	Binding ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	870	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)	3.34	5.57	-36.81	1	6	-1	81	259.337	6	↓ MOL2 SDF SMILES Flexibase

49554519

Analogs

36373548

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
HCAR2-1-E	HM74 Nicotinic Acid GPCR (cluster #1 Of 4), Eukaryotic	Eukaryotes	800	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	800	0.45	Binding ≤ 1μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	870	0.45	Binding ≤ 1μM
HCAR2_MOUSE	Q9EP66	HM74 Nicotinic Acid GPCR, Mouse	800	0.45	Binding ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	870	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)	3.34	5.57	-36.82	1	6	-1	81	259.337	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 587117
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 = 587117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=587117&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": "587117"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results