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

36155482

Analogs

38530151
38530152
38530153
38530154
39100139

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.12	4.25	-41.78	2	5	1	55	257.354	2	↓ MOL2 SDF SMILES Flexibase

64540027

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	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

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	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

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	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

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	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

64549402

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	25	0.41	Binding ≤ 10μM
ACM3-5-E	Muscarinic Acetylcholine Receptor M3 (cluster #5 Of 5), Eukaryotic	Eukaryotes	63	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	25.1188643	0.41	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	63.0957344	0.39	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	25.1188643	0.41	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	63.0957344	0.39	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	9.67	-46.2	1	5	1	47	375.876	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	7.47	-9	0	5	0	46	374.868	3	↓ MOL2 SDF SMILES Flexibase

64549403

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	20	0.41	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	63	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	19.9526231	0.41	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	63.0957344	0.39	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	19.9526231	0.41	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	63.0957344	0.39	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)	3.69	10.39	-47.06	1	4	1	34	391.944	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.18	-9.44	0	4	0	33	390.936	3	↓ MOL2 SDF SMILES Flexibase

64549460

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	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

66054966

Analogs

36155482

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.12	4.03	-47.58	2	5	1	55	257.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	2.67	-5.8	1	5	0	51	256.346	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 75370
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 = 75370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=75370&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": "75370"        

    });
</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

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