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)	5.20	10.93	-42.12	2	5	1	46	413.973	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	8.56	-10.32	1	5	0	44	412.965	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	10.9	-65.81	3	5	2	47	414.981	6	↓ MOL2 SDF SMILES Flexibase

23361008

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
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	22	0.37	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	22	0.37	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)	5.20	11.19	-43.83	2	5	1	46	413.973	6	↓ MOL2 SDF SMILES Flexibase

23361011

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
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	93	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	93	0.32	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	93	0.32	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)	6.08	12.05	-41.24	2	5	1	46	442.027	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.08	9.68	-9.48	1	5	0	44	441.019	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.08	12.03	-66.42	3	5	2	47	443.035	7	↓ MOL2 SDF SMILES Flexibase

23361026

Analogs

34539634
49037533

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
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	65	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	65	0.32	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	65	0.32	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)	6.08	11.71	-42.99	2	5	1	46	442.027	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.08	9.34	-10.85	1	5	0	44	441.019	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.08	12.13	-71.67	3	5	2	47	443.035	7	↓ MOL2 SDF SMILES Flexibase

23361029

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
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	26	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	26	0.34	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	26	0.34	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)	5.85	11.9	-41.63	2	5	1	46	421.609	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.85	9.53	-9.24	1	5	0	44	420.601	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.85	12.33	-68.78	3	5	2	47	422.617	7	↓ MOL2 SDF SMILES Flexibase

23361037

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.45	9.34	-40.94	2	5	1	46	385.919	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	6.96	-9.09	1	5	0	44	384.911	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	9.76	-71.84	3	5	2	47	386.927	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139364
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 = 139364 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139364&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": "139364"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

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