ZINC 12

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)	3.08	11.03	-49.2	1	5	1	39	410.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	8.84	-14.37	0	5	0	38	409.452	5	↓ MOL2 SDF SMILES Flexibase

64539985

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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	27	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	25	0.39	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	25	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)	2.83	11.21	-46.79	1	5	1	39	370.517	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	9.02	-12.17	0	5	0	38	369.509	4	↓ MOL2 SDF SMILES Flexibase

64539988

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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	9	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	46	0.41	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	46	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)	2.25	8.43	-41.38	2	5	1	48	342.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.23	-11.69	1	5	0	47	341.455	3	↓ MOL2 SDF SMILES Flexibase

64540171

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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	4	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	4	0.45	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	4	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)	3.02	9.07	-41.63	2	5	1	48	421.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.87	-10.39	1	5	0	47	420.351	3	↓ MOL2 SDF SMILES Flexibase

64540416

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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	38	0.43	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4000	0.31	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	25	0.44	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	25	0.44	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	4000	0.31	ADME/T ≤ 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)	1.92	7.64	-47.01	2	5	1	48	328.436	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.44	-12.27	1	5	0	47	327.428	3	↓ MOL2 SDF SMILES Flexibase

64540428

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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	48	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	31	0.42	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	31	0.42	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)	2.16	9.66	-47.66	1	5	1	39	342.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	7.48	-12.71	0	5	0	38	341.455	3	↓ MOL2 SDF SMILES Flexibase

64548438

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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	6	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	14	0.44	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	14	0.44	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)	2.25	8.43	-41.36	2	5	1	48	342.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.23	-11.64	1	5	0	47	341.455	3	↓ MOL2 SDF SMILES Flexibase

64548439

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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	29	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	26	0.42	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	26	0.42	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)	2.28	8.41	-41.33	2	5	1	48	342.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	6.2	-11.51	1	5	0	47	341.455	3	↓ MOL2 SDF SMILES Flexibase

64549373

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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	94	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	42	0.41	Binding ≤ 1μM
HRH3_HUMAN	Q9Y5N1	Histamine H3 Receptor, Human	42	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)	2.28	8.41	-41.45	2	5	1	48	342.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	6.2	-11.46	1	5	0	47	341.455	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366498
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 = 366498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=366498&filter.purchasability=annotated

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<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": "366498"        

    });
</script>

ZINC 12

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