ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	97	0.29	Binding ≤ 10μM
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3500	0.22	Binding ≤ 10μM
NPY1R-1-E	Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8370	0.21	Binding ≤ 10μM
NPY2R-1-E	Neuropeptide Y Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1890	0.24	Binding ≤ 10μM
NPY4R-1-E	Neuropeptide Y Receptor Type 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5740	0.22	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.35	Functional ≤ 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)	5.28	10.71	-33.44	5	7	1	111	476.626	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	10.33	-18.38	4	7	0	110	475.618	7	↓ MOL2 SDF SMILES Flexibase

3961870

Analogs

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Popular Name: ATC-0175 ATC-0175

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Vendors

Sigma Aldrich (Building Blocks)
- A3355|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	17	0.35	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	10	0.36	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.29	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	260	0.30	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.31	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.25	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.37	Functional ≤ 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)	4.35	12.37	-38.09	3	6	1	71	426.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	12.03	-15.66	2	6	0	70	425.483	5	↓ MOL2 SDF SMILES Flexibase

1104834

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And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1600	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)	4.82	0.66	-6.48	1	2	0	24	270.332	3	↓ MOL2 SDF SMILES Flexibase

13281694

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And 20 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	34	0.62	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)	3.71	8.57	-7.4	1	2	0	29	220.275	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.71	8.59	-9.81	1	2	0	29	220.275	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	8.98	-29.88	2	2	1	30	221.283	2	↓ MOL2 SDF SMILES Flexibase

4809571

Analogs

4809572

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.30	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)	3.57	9.64	-13.31	0	5	0	70	396.483	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	11.21	-54.82	0	5	-1	76	395.475	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	9.81	-11.56	1	5	0	73	396.483	2	↓ MOL2 SDF SMILES Flexibase

4809572

Analogs

4809571

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.30	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)	3.57	10.49	-12.87	0	5	0	70	396.483	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	11.24	-55.43	0	5	-1	76	395.475	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	9.79	-11.54	1	5	0	73	396.483	2	↓ MOL2 SDF SMILES Flexibase

3995477

Analogs

970406

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And 17 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	33	0.39	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	343	0.34	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	61	0.37	Functional ≤ 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)	3.53	11.95	-12.73	0	4	0	60	366.457	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	11.95	-52.32	0	4	-1	66	365.449	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	10.5	-10.86	1	4	0	64	366.457	1	↓ MOL2 SDF SMILES Flexibase

970406

Analogs

3995477

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And 17 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.41	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	33	0.39	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.39	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	61	0.37	Functional ≤ 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)	3.53	12.02	-14.39	0	4	0	60	366.457	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	11.93	-51.75	0	4	-1	66	365.449	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	10.52	-10.75	1	4	0	64	366.457	1	↓ MOL2 SDF SMILES Flexibase

34229645

Analogs

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Vendors

ChemMol
- 96710305

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6400	0.26	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 1), Other	Other	15	0.39	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)	4.42	12.57	-14.32	1	5	0	58	387.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	12.97	-41.73	2	5	1	59	388.369	2	↓ MOL2 SDF SMILES Flexibase

40847199

Analogs

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ChemMol
- 96712396

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Functional ≤ 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)	4.21	12.48	-39.11	2	5	1	59	354.817	1	↓ MOL2 SDF SMILES Flexibase

40430338

Analogs

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ChemMol
- 96712397

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	28	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)	3.69	12.04	-39.6	2	5	1	59	338.362	1	↓ MOL2 SDF SMILES Flexibase

2874023

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.50	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)	3.99	2.37	-10.38	1	3	0	34	306.287	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NPY5R-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NPY5R-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NPY5R-1-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "NPY5R-1-E",        
        "target.type": "B10"        

    });
</script>