ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52838040

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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)	-0.43	3.46	-28.53	5	4	1	71	139.182	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	3.01	-7.03	4	4	0	70	138.174	1	↓ MOL2 SDF SMILES Flexibase

52838357

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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)	-0.34	3.27	-25.27	5	4	1	71	153.209	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	2.86	-7.43	4	4	0	70	152.201	1	↓ MOL2 SDF SMILES Flexibase

52838677

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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)	0.23	3.87	-24.41	5	4	1	71	167.236	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	3.46	-7.27	4	4	0	70	166.228	2	↓ MOL2 SDF SMILES Flexibase

52839327

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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)	0.74	4.65	-24.64	5	4	1	71	181.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	4.24	-7.1	4	4	0	70	180.255	3	↓ MOL2 SDF SMILES Flexibase

52839639

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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)	1.38	4.93	-23.11	5	4	1	71	195.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	4.54	-7.12	4	4	0	70	194.282	2	↓ MOL2 SDF SMILES Flexibase

52839889

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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)	0.72	4.47	-23.44	5	4	1	71	181.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	3.92	-6.98	4	4	0	70	180.255	2	↓ MOL2 SDF SMILES Flexibase

13795241

Analogs

39049019
39049021
11616887

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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	5	0.89	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	5.1	0.89	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	5.1	0.89	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)	2.78	8.03	-32.81	2	2	1	30	175.255	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.53	-8.61	1	2	0	29	174.247	2	↓ MOL2 SDF SMILES Flexibase

13795244

Analogs

39049019
39049021
11616887

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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	5	0.89	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	5.1	0.89	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	5.1	0.89	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)	2.78	8.4	-35.68	2	2	1	30	175.255	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.91	-6.88	1	2	0	29	174.247	2	↓ MOL2 SDF SMILES Flexibase

13795247

Analogs

39049019
39049021
11616887

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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	5	0.89	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	5.1	0.89	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	5.1	0.89	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)	2.78	8.4	-35.7	2	2	1	30	175.255	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.91	-6.88	1	2	0	29	174.247	2	↓ MOL2 SDF SMILES Flexibase

13795250

Analogs

39049019
39049021
11616887

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	5	0.89	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	5.1	0.89	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	5.1	0.89	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)	2.78	8.03	-32.78	2	2	1	30	175.255	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.54	-8.64	1	2	0	29	174.247	2	↓ MOL2 SDF SMILES Flexibase

13795253

Analogs

39049019
39049021

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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	7	0.76	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	6.5	0.76	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	6.5	0.76	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)	3.27	9.33	-33.09	2	2	1	30	203.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	8.83	-8.57	1	2	0	29	202.301	3	↓ MOL2 SDF SMILES Flexibase

13795256

Analogs

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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	7	0.76	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	6.5	0.76	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	6.5	0.76	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)	3.27	9.69	-35.58	2	2	1	30	203.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	9.21	-6.77	1	2	0	29	202.301	3	↓ MOL2 SDF SMILES Flexibase

13795259

Analogs

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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	7	0.76	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	6.5	0.76	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	6.5	0.76	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)	3.27	9.69	-35.68	2	2	1	30	203.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	9.21	-6.81	1	2	0	29	202.301	3	↓ MOL2 SDF SMILES Flexibase

13795262

Analogs

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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	7	0.76	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	6.5	0.76	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	6.5	0.76	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)	3.27	9.33	-33	2	2	1	30	203.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	8.84	-8.55	1	2	0	29	202.301	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26831
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 = 26831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26831&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": "26831"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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