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

36338472

Zinc Item 36338472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(2-methoxyphenyl)-3-[2-[[5-(1-piperidylmethyl)-2-furyl]methylamino]ethyl]imidazolidin-2-ylidene 2-[1-(2-methoxyphenyl)-3-[2-[[5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-1-E	Acetylcholinesterase (cluster #1 Of 12), Eukaryotic	Eukaryotes	66	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_RAT	P37136	Acetylcholinesterase, Rat	66	0.30	Binding ≤ 1μM
ACES_RAT	P37136	Acetylcholinesterase, Rat	66	0.30	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)	2.43	13.21	-101.14	3	8	2	97	462.598	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	11.8	-41.7	2	8	1	93	461.59	9	↓ MOL2 SDF SMILES Flexibase

36338473

Zinc Item 36338473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-phenyl-3-[2-[[5-(1-piperidylmethyl)-2-furyl]methylamino]ethyl]imidazolidin-2-ylidene]propanedin 2-[1-phenyl-3-[2-[[5-(1-piperidy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-5-E	Acetylcholinesterase (cluster #5 Of 12), Eukaryotic	Eukaryotes	14	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_RAT	P37136	Acetylcholinesterase, Rat	14	0.34	Binding ≤ 1μM
ACES_RAT	P37136	Acetylcholinesterase, Rat	14	0.34	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)	2.42	13.75	-101.01	3	7	2	88	432.572	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	12.36	-40.93	2	7	1	84	431.564	8	↓ MOL2 SDF SMILES Flexibase

36338474

Zinc Item 36338474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(m-tolyl)-3-[2-[[5-(1-piperidylmethyl)-2-furyl]methylamino]ethyl]imidazolidin-2-ylidene]propane 2-[1-(m-tolyl)-3-[2-[[5-(1-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-5-E	Acetylcholinesterase (cluster #5 Of 12), Eukaryotic	Eukaryotes	13	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_RAT	P37136	Acetylcholinesterase, Rat	13	0.33	Binding ≤ 1μM
ACES_RAT	P37136	Acetylcholinesterase, Rat	13	0.33	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)	2.84	14.44	-101.29	3	7	2	88	446.599	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	13.05	-40.97	2	7	1	84	445.591	8	↓ MOL2 SDF SMILES Flexibase

36338475

Zinc Item 36338475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(3-methoxyphenyl)-3-[2-[[5-(1-piperidylmethyl)-2-furyl]methylamino]ethyl]imidazolidin-2-ylidene 2-[1-(3-methoxyphenyl)-3-[2-[[5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-1-E	Acetylcholinesterase (cluster #1 Of 12), Eukaryotic	Eukaryotes	14	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_RAT	P37136	Acetylcholinesterase, Rat	14	0.32	Binding ≤ 1μM
ACES_RAT	P37136	Acetylcholinesterase, Rat	14	0.32	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)	2.45	13.05	-102.05	3	8	2	97	462.598	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	11.64	-42.37	2	8	1	93	461.59	9	↓ MOL2 SDF SMILES Flexibase

36338476

Zinc Item 36338476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-methoxyphenyl)-3-[2-[[5-(1-piperidylmethyl)-2-furyl]methylamino]ethyl]imidazolidin-2-ylidene 2-[1-(4-methoxyphenyl)-3-[2-[[5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-5-E	Acetylcholinesterase (cluster #5 Of 12), Eukaryotic	Eukaryotes	19	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_RAT	P37136	Acetylcholinesterase, Rat	19	0.32	Binding ≤ 1μM
ACES_RAT	P37136	Acetylcholinesterase, Rat	19	0.32	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)	2.48	13.05	-103.24	3	8	2	97	462.598	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	11.65	-42.9	2	8	1	93	461.59	9	↓ MOL2 SDF SMILES Flexibase

36338477

Zinc Item 36338477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[2-[[5-(1-piperidylmethyl)-2-furyl]methylamino]ethyl]-3-(p-tolyl)imidazolidin-2-ylidene]propane 2-[1-[2-[[5-(1-piperidylmethyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-5-E	Acetylcholinesterase (cluster #5 Of 12), Eukaryotic	Eukaryotes	2	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_RAT	P37136	Acetylcholinesterase, Rat	2.2	0.37	Binding ≤ 1μM
ACES_RAT	P37136	Acetylcholinesterase, Rat	2.2	0.37	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	14.42	-100.92	3	7	2	88	446.599	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	13.03	-40.95	2	7	1	84	445.591	8	↓ MOL2 SDF SMILES Flexibase

352557

Zinc Item 352557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-imidazolidinylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione 5-(2-imidazolidinylidene)-2,2-di…

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)	-1.04	-1.5	-11.4	2	6	0	76	212.205	0	↓ MOL2 SDF SMILES Flexibase

4168220

Zinc Item 4168220

Analogs

4168221
4168224
642866
642875

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(1-naphthyl)-7-oxo-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyridine-8-carboxamide 5-(1,3-benzodioxol-5-yl)-3-methy…

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)	2.58	-1.92	-20.22	2	7	0	79	441.487	3	↓ MOL2 SDF SMILES Flexibase

4168221

Zinc Item 4168221

Analogs

4168224
642866
642875

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(1-naphthyl)-7-oxo-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyridine-8-carboxamide 5-(1,3-benzodioxol-5-yl)-3-methy…

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)	2.58	-1.93	-19.62	2	7	0	79	441.487	3	↓ MOL2 SDF SMILES Flexibase

4168224

Zinc Item 4168224

Analogs

642866
642875

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(1-naphthyl)-7-oxo-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyridine-8-carboxamide 5-(1,3-benzodioxol-5-yl)-3-methy…

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)	2.58	-1.95	-20.24	2	7	0	79	441.487	3	↓ MOL2 SDF SMILES Flexibase

67172441

Zinc Item 67172441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6R)-7-benzoyl-5-oxo-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-6-yl]-N-(2,5-dimethylphenyl)acetami 2-[(6R)-7-benzoyl-5-oxo-1,2,3,6-…

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)	1.77	10.79	-16.15	2	6	0	79	389.455	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93282
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 = 93282 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93282&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": "93282"        

    });
</script>