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

11813255

Analogs

11813257

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6-[(2,4-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide (1R)-6-[(2,4-dimethylphenyl)meth…

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)	4.57	0.81	-41.68	2	4	1	43	407.578	7	↓ MOL2 SDF SMILES Flexibase

11813257

Analogs

11813255

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6-[(2,4-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide (1S)-6-[(2,4-dimethylphenyl)meth…

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)	4.57	0.73	-50.63	2	4	1	43	407.578	7	↓ MOL2 SDF SMILES Flexibase

11813287

Analogs

11813288

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(2,3-dimethoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamid (2R)-6-[(2,3-dimethoxyphenyl)met…

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)	3.57	0.69	-43.13	2	6	1	61	439.576	9	↓ MOL2 SDF SMILES Flexibase

11813288

Analogs

11813287

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(2,3-dimethoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamid (2S)-6-[(2,3-dimethoxyphenyl)met…

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)	3.57	0.61	-42.33	2	6	1	61	439.576	9	↓ MOL2 SDF SMILES Flexibase

11813559

Analogs

11813561

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6-[(4-methoxy-2,5-dimethyl-phenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1- (1S)-6-[(4-methoxy-2,5-dimethyl-…

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)	4.56	0.86	-47.99	2	5	1	52	437.604	8	↓ MOL2 SDF SMILES Flexibase

11813561

Analogs

11813559

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6-[(4-methoxy-2,5-dimethyl-phenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1- (1R)-6-[(4-methoxy-2,5-dimethyl-…

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)	4.56	0.9	-44.82	2	5	1	52	437.604	8	↓ MOL2 SDF SMILES Flexibase

11814275

Analogs

11814276

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(2-methoxyphenyl)ethyl]-6-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carb (2R)-N-[2-(2-methoxyphenyl)ethyl…

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)	4.59	2.37	-37.64	2	4	1	43	447.521	8	↓ MOL2 SDF SMILES Flexibase

11814276

Analogs

11814275

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(2-methoxyphenyl)ethyl]-6-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carb (2S)-N-[2-(2-methoxyphenyl)ethyl…

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)	4.59	2.34	-46.3	2	4	1	43	447.521	8	↓ MOL2 SDF SMILES Flexibase

11840296

Analogs

11840298

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(2-hydroxy-5-methoxy-phenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-car (2R)-6-[(2-hydroxy-5-methoxy-phe…

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)	3.74	-1.68	-52.65	3	6	1	72	425.549	8	↓ MOL2 SDF SMILES Flexibase

11840298

Analogs

11840296

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(2-hydroxy-5-methoxy-phenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-car (2S)-6-[(2-hydroxy-5-methoxy-phe…

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)	3.74	-1.76	-43.18	3	6	1	72	425.549	8	↓ MOL2 SDF SMILES Flexibase

11978328

Analogs

11978339

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6-[(3-ethoxy-4-methoxy-phenyl)methyl]-N-phenethyl-6-azaspiro[2.5]octane-1-carboxamide (1S)-6-[(3-ethoxy-4-methoxy-phen…

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)	3.76	0.28	-48.65	2	5	1	52	423.577	9	↓ MOL2 SDF SMILES Flexibase

11978339

Analogs

11978328

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6-[(3-ethoxy-4-methoxy-phenyl)methyl]-N-phenethyl-6-azaspiro[2.5]octane-1-carboxamide (1R)-6-[(3-ethoxy-4-methoxy-phen…

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)	3.76	0.36	-59.19	2	5	1	52	423.577	9	↓ MOL2 SDF SMILES Flexibase

12004144

Analogs

12004149

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6-[(3,5-dimethoxyphenyl)methyl]-N-phenethyl-6-azaspiro[2.5]octane-1-carboxamide (1S)-6-[(3,5-dimethoxyphenyl)met…

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)	3.78	-0.09	-46.98	2	5	1	52	409.55	8	↓ MOL2 SDF SMILES Flexibase

12004149

Analogs

12004144

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6-[(3,5-dimethoxyphenyl)methyl]-N-phenethyl-6-azaspiro[2.5]octane-1-carboxamide (1R)-6-[(3,5-dimethoxyphenyl)met…

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)	3.78	-0.04	-40.32	2	5	1	52	409.55	8	↓ MOL2 SDF SMILES Flexibase

12036437

Analogs

12036441

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(2-methoxyphenyl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carb (2R)-N-[2-(2-methoxyphenyl)ethyl…

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)	4.64	2.19	-46.68	2	4	1	43	447.521	8	↓ MOL2 SDF SMILES Flexibase

12036441

Analogs

12036437

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(2-methoxyphenyl)ethyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carb (2S)-N-[2-(2-methoxyphenyl)ethyl…

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)	4.64	2.19	-49.61	2	4	1	43	447.521	8	↓ MOL2 SDF SMILES Flexibase

12041426

Analogs

12041430

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(2,3-difluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide (2R)-6-[(2,3-difluorophenyl)meth…

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)	3.98	1.5	-43.83	2	4	1	43	415.504	7	↓ MOL2 SDF SMILES Flexibase

12041430

Analogs

12041426

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(2,3-difluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide (2S)-6-[(2,3-difluorophenyl)meth…

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)	3.98	1.64	-43.95	2	4	1	43	415.504	7	↓ MOL2 SDF SMILES Flexibase

12211352

Analogs

12211357

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6-[(3,5-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide (1R)-6-[(3,5-dimethylphenyl)meth…

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)	4.57	0.67	-39.34	2	4	1	43	407.578	7	↓ MOL2 SDF SMILES Flexibase

12211357

Analogs

12211352

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6-[(3,5-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide (1S)-6-[(3,5-dimethylphenyl)meth…

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)	4.57	0.61	-46.33	2	4	1	43	407.578	7	↓ MOL2 SDF SMILES Flexibase

12217579

Analogs

12217580

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[[3-(2-hydroxyethoxy)phenyl]methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carb (2R)-6-[[3-(2-hydroxyethoxy)phen…

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)	3.17	-2.82	-43.91	3	6	1	72	439.576	10	↓ MOL2 SDF SMILES Flexibase

12217580

Analogs

12217579

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[3-(2-hydroxyethoxy)phenyl]methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carb (2S)-6-[[3-(2-hydroxyethoxy)phen…

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)	3.17	-2.74	-55.08	3	6	1	72	439.576	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46383
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 = 46383 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46383&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": "46383"        

    });
</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

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

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