ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13674355

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.43	0.47	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	2.71	0.43	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.43	0.47	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	2.71	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)	3.69	12.11	-43.15	2	7	1	88	381.456	7	↓ MOL2 SDF SMILES Flexibase

13674357

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
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.71	0.41	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	2.88	0.39	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.71	0.41	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	2.88	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)	3.79	12.59	-42.78	2	10	1	134	426.453	8	↓ MOL2 SDF SMILES Flexibase

13674362

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.74	0.47	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	1.92	0.45	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.74	0.47	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	1.92	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)	3.48	11.62	-41.16	2	5	1	66	361.469	6	↓ MOL2 SDF SMILES Flexibase

13674364

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.34	0.49	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	1.42	0.46	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.34	0.49	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	1.42	0.46	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)	3.54	11.35	-43.52	2	5	1	66	361.469	6	↓ MOL2 SDF SMILES Flexibase

13674366

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
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.3	0.48	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	1.19	0.45	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	0.3	0.48	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	1.19	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)	3.91	11.61	-45.11	2	7	1	88	381.456	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222332
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 = 222332 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222332&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": "222332"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results