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

13674381

Analogs

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
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	0.11	0.52	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.1	0.52	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.1	0.52	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	0.11	0.52	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)	4.64	12.35	-43.7	2	7	1	88	367.429	6	↓ MOL2 SDF SMILES Flexibase

13674383

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
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	0.35	0.49	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.14	0.51	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.14	0.51	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	0.35	0.49	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)	4.42	12.64	-43.14	2	7	1	88	367.429	6	↓ MOL2 SDF SMILES Flexibase

13674385

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
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	17.9	0.40	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	2.98	0.44	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	2.98	0.44	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	17.9	0.40	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)	4.27	12.53	-42.18	2	5	1	66	361.469	5	↓ MOL2 SDF SMILES Flexibase

13674387

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
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	2.76	0.43	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.54	0.46	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.54	0.46	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	2.76	0.43	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)	5.41	12.65	-39.97	2	4	1	42	390.429	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222348
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 = 222348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222348&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": "222348"        

    });
</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