ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539620

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	28	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	28	0.44	Binding ≤ 1μM
GRM5_RAT	P31424	Metabotropic Glutamate Receptor 5, Rat	17	0.45	Binding ≤ 1μM
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	28	0.44	Binding ≤ 10μM
GRM5_RAT	P31424	Metabotropic Glutamate Receptor 5, Rat	17	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)	2.87	6.3	-13.22	0	5	0	66	320.327	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	6.76	-37.8	1	5	1	67	321.335	2	↓ MOL2 SDF SMILES Flexibase

64539981

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	330	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	330	0.43	Binding ≤ 1μM
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	330	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)	3.02	5.85	-10.92	0	4	0	42	277.327	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	6.32	-33.77	1	4	1	43	278.335	2	↓ MOL2 SDF SMILES Flexibase

64540080

Analogs

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Popular Name: methyl methyl

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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)	1.17	2.48	-12.47	0	6	0	68	259.265	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	2.95	-36.96	1	6	1	70	260.273	2	↓ MOL2 SDF SMILES Flexibase

64540144

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	60	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	60	0.44	Binding ≤ 1μM
GRM5_HUMAN	P41594	Metabotropic Glutamate Receptor 5, Human	60	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)	2.75	6.23	-13.29	0	5	0	66	302.337	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	6.69	-37.57	1	5	1	67	303.345	2	↓ MOL2 SDF SMILES Flexibase

64540661

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)	1.15	2.04	-49.34	2	5	1	59	285.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	4.23	-114.94	3	5	2	60	286.379	2	↓ MOL2 SDF SMILES Flexibase

64541019

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)	1.27	4.45	-11.77	0	5	0	66	240.266	1	↓ MOL2 SDF SMILES Flexibase

64541023

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)	2.00	4.73	-40.9	1	4	1	43	244.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	2.57	-11.28	0	4	0	42	243.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.27	-80.9	2	4	2	45	245.326	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366431
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 = 366431 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366431&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": "366431"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results