ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13674438

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-1-E	Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	36	0.37	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	480	0.32	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	440	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3.1	0.43	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	480	0.32	Binding ≤ 1μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	21	0.38	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3.1	0.43	Binding ≤ 10μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	1800	0.29	Binding ≤ 10μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	21	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)	3.02	9.25	-38.3	2	5	1	54	379.48	3	↓ MOL2 SDF SMILES Flexibase

13674440

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
ACM1-1-E	Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	36	0.37	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	480	0.32	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	440	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3.1	0.43	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	480	0.32	Binding ≤ 1μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	21	0.38	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3.1	0.43	Binding ≤ 10μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	1800	0.29	Binding ≤ 10μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	21	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)	3.02	9.48	-39.22	2	5	1	54	379.48	3	↓ MOL2 SDF SMILES Flexibase

13674442

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
ACM1-1-E	Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	36	0.37	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	480	0.32	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	440	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3.1	0.43	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	480	0.32	Binding ≤ 1μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	21	0.38	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3.1	0.43	Binding ≤ 10μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	1800	0.29	Binding ≤ 10μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	21	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)	3.02	9.49	-38.33	2	5	1	54	379.48	3	↓ MOL2 SDF SMILES Flexibase

13674444

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
ACM1-1-E	Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	36	0.37	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	480	0.32	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	440	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3.1	0.43	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	480	0.32	Binding ≤ 1μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	21	0.38	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3.1	0.43	Binding ≤ 10μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	1800	0.29	Binding ≤ 10μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	21	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)	3.02	9.26	-39.27	2	5	1	54	379.48	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222382
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 = 222382 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222382&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": "222382"        

    });
</script>

ZINC 12

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Physical Representations

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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