ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539905

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5-2-E	Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic	Eukaryotes	640	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	640	0.38	Binding ≤ 1μM
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	640	0.38	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)	1.83	5.64	-16.09	0	6	0	79	303.325	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	6.18	-36.98	1	6	1	80	304.333	2	↓ MOL2 SDF SMILES Flexibase

64539980

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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)	1.96	3.83	-16.78	0	7	0	100	366.402	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	4.29	-42.75	1	7	1	101	367.41	3	↓ MOL2 SDF SMILES Flexibase

64539982

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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)	2.45	5.41	-15.03	0	5	0	66	316.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	7.65	-58.75	1	5	1	67	317.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.12	-101.2	2	5	2	68	318.38	3	↓ MOL2 SDF SMILES Flexibase

64540349

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5-2-E	Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic	Eukaryotes	2600	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	2600	0.31	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)	1.62	5.63	-17.14	0	6	0	83	330.347	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.17	-41.21	1	6	1	84	331.355	2	↓ MOL2 SDF SMILES Flexibase

64540616

Analogs

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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)	4.10	8.22	-9.08	0	4	0	53	307.397	2	↓ MOL2 SDF SMILES Flexibase

64540927

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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)	2.87	5.91	-44.03	2	5	1	70	309.393	2	↓ MOL2 SDF SMILES Flexibase

64540928

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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)	2.87	5.91	-44.43	2	5	1	70	309.393	2	↓ MOL2 SDF SMILES Flexibase

64541021

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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)	3.25	6.33	-9.69	0	4	0	53	267.332	2	↓ MOL2 SDF SMILES Flexibase

64549533

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5-2-E	Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic	Eukaryotes	54	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	54	0.42	Binding ≤ 1μM
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	54	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)	2.87	6.21	-14.5	0	5	0	66	320.327	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	6.76	-38.84	1	5	1	67	321.335	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366625
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 = 366625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366625&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": "366625"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results