ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64540027

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	3.16227766	0.44	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	7.94328235	0.42	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	3.16227766	0.44	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	7.94328235	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)	2.62	9.9	-37.75	1	5	1	47	406.959	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	7.59	-10.6	0	5	0	46	405.951	3	↓ MOL2 SDF SMILES Flexibase

64548899

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	32	0.36	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	16	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	31.6227766	0.36	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	15.8489319	0.38	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	31.6227766	0.36	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	15.8489319	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)	3.73	11.26	-44.15	1	5	1	47	435.013	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	9.06	-8.82	0	5	0	46	434.005	4	↓ MOL2 SDF SMILES Flexibase

64548900

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	16	0.39	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	15.8489319	0.39	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	3.98107171	0.42	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	15.8489319	0.39	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	3.98107171	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)	3.05	10.75	-40.12	1	5	1	47	400.568	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	8.55	-9.15	0	5	0	46	399.56	4	↓ MOL2 SDF SMILES Flexibase

64549056

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1.25892541	0.46	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	1.25892541	0.46	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1.25892541	0.46	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	1.25892541	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)	2.65	9.9	-44.27	1	5	1	47	406.959	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	7.68	-10.41	0	5	0	46	405.951	3	↓ MOL2 SDF SMILES Flexibase

64549460

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	794	0.29	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	398	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	794.328235	0.29	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	398.107171	0.31	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	794.328235	0.29	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	398.107171	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)	3.45	11.47	-38.49	1	5	1	47	414.595	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	9.55	-8.38	0	5	0	46	413.587	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366695
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 = 366695 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=366695&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": "366695"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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