ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13678205

Analogs

39255322

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	35	0.58	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	35	0.58	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	35	0.58	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)	0.86	3.55	-7.39	1	5	0	52	244.298	1	↓ MOL2 SDF SMILES Flexibase

13678207

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	30	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	30	0.55	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	30	0.55	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)	1.26	4.15	-7.16	1	5	0	52	258.325	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	6.51	-41.03	2	5	1	53	259.333	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	6.51	-40.8	2	5	1	53	259.333	1	↓ MOL2 SDF SMILES Flexibase

13678211

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	19	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	19	0.57	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	19	0.57	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)	1.00	3.63	-6.9	1	5	0	52	262.288	1	↓ MOL2 SDF SMILES Flexibase

13678213

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	528	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	528	0.46	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	528	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)	1.29	4.19	-7.89	1	5	0	52	258.325	1	↓ MOL2 SDF SMILES Flexibase

13678215

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	427	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	427	0.41	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	427	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)	1.74	4.54	-6.75	1	5	0	52	312.295	2	↓ MOL2 SDF SMILES Flexibase

13678216

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	49	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	49	0.51	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	49	0.51	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)	1.10	3.65	-9.46	1	5	0	52	280.278	1	↓ MOL2 SDF SMILES Flexibase

13678218

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	23	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	23	0.53	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	23	0.53	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)	1.90	4.69	-8.14	1	5	0	52	292.77	1	↓ MOL2 SDF SMILES Flexibase

13678220

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	136	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	136	0.48	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	136	0.48	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)	2.12	4.55	-5.72	1	5	0	52	313.188	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223957
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 = 223957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223957&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": "223957"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results