ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13797991

Analogs

3931556

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
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	21	0.47	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.51	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	683	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	21	0.47	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	21	0.47	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	4.9	0.51	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	683	0.38	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)	3.55	6.72	-37.56	1	4	1	39	328.392	3	↓ MOL2 SDF SMILES Flexibase

13797994

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
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	71	0.44	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	791	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	10	0.49	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	10	0.49	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	71	0.44	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	791	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)	3.58	7.43	-40.66	1	4	1	39	328.392	3	↓ MOL2 SDF SMILES Flexibase

13798000

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
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	47	0.45	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	11	0.48	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2280	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	47	0.45	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	47	0.45	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	10.5	0.49	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	2280	0.34	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)	4.07	7.17	-37.1	1	4	1	39	344.847	3	↓ MOL2 SDF SMILES Flexibase

13798005

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
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	63	0.44	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1210	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	63	0.44	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	63	0.44	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1210	0.36	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)	4.09	7.18	-38.45	1	4	1	39	344.847	3	↓ MOL2 SDF SMILES Flexibase

13798014

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
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	92	0.41	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	110	0.41	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1480	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	92	0.41	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	92	0.41	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	110	0.41	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1480	0.34	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)	4.18	7.23	-38.35	1	4	1	39	362.837	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228335
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 = 228335 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=228335&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": "228335"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

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