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

46128421

Analogs

8583384

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[2-(3,4-diethoxyphenyl)et…

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)	1.85	6.98	-17.35	1	6	0	68	348.443	9	↓ MOL2 SDF SMILES Flexibase

46128425

Analogs

8583384

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-[2-(3,4-diethoxyphenyl)et…

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)	1.85	6.99	-17.68	1	6	0	68	348.443	9	↓ MOL2 SDF SMILES Flexibase

53348229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-1-ethyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[2-(2,5-dimethoxyphenyl)e…

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)	1.49	4.58	-14.86	1	6	0	68	320.389	7	↓ MOL2 SDF SMILES Flexibase

53348230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-1-ethyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-[2-(2,5-dimethoxyphenyl)e…

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)	1.49	4.59	-15.1	1	6	0	68	320.389	7	↓ MOL2 SDF SMILES Flexibase

53348231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-1-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[2-(2,5-dimethoxyphenyl)e…

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	3.58	-15.01	1	6	0	68	306.362	6	↓ MOL2 SDF SMILES Flexibase

53348232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-1-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-[2-(2,5-dimethoxyphenyl)e…

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	3.61	-18.42	1	6	0	68	306.362	6	↓ MOL2 SDF SMILES Flexibase

53348519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[(1R)-1-methylbutyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[2-(2,5-dimethoxyphenyl)e…

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)	2.88	7.01	-14.25	1	6	0	68	362.47	9	↓ MOL2 SDF SMILES Flexibase

58329133

Analogs

44195726
44195730

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(m-tolyl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (3R)-N-[2-(m-tolyl)ethyl]-5-oxo-…

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)	2.43	7.01	-13.33	1	4	0	49	328.334	6	↓ MOL2 SDF SMILES Flexibase

58329134

Analogs

44195726
44195730

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(m-tolyl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (3S)-N-[2-(m-tolyl)ethyl]-5-oxo-…

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)	2.43	7.05	-15.61	1	4	0	49	328.334	6	↓ MOL2 SDF SMILES Flexibase

69457944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[2-(3,5-difluorophenyl)et…

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)	1.71	6.08	-14.61	1	4	0	49	296.317	5	↓ MOL2 SDF SMILES Flexibase

69457947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-[2-(3,5-difluorophenyl)et…

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)	1.71	6.09	-14.82	1	4	0	49	296.317	5	↓ MOL2 SDF SMILES Flexibase

69486100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-ethyl-N-[2-(m-tolyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-ethyl-N-[2-(m-tolyl)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)	1.88	6.61	-12.97	1	4	0	49	274.364	5	↓ MOL2 SDF SMILES Flexibase

69486104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-N-[2-(m-tolyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-ethyl-N-[2-(m-tolyl)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)	1.88	6.62	-13.27	1	4	0	49	274.364	5	↓ MOL2 SDF SMILES Flexibase

69492633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-benzyl-2-(dimethylamino)ethyl]-1-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[(1S)-1-benzyl-2-(dimethy…

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)	1.09	7.26	-49.41	2	5	1	54	304.414	6	↓ MOL2 SDF SMILES Flexibase

69492635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-benzyl-2-(dimethylamino)ethyl]-1-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-[(1S)-1-benzyl-2-(dimethy…

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)	1.09	7.28	-53.42	2	5	1	54	304.414	6	↓ MOL2 SDF SMILES Flexibase

69492636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-benzyl-2-(dimethylamino)ethyl]-1-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[(1R)-1-benzyl-2-(dimethy…

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)	1.09	7.64	-52.13	2	5	1	54	304.414	6	↓ MOL2 SDF SMILES Flexibase

69492638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-benzyl-2-(dimethylamino)ethyl]-1-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-[(1R)-1-benzyl-2-(dimethy…

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)	1.09	7.82	-47.3	2	5	1	54	304.414	6	↓ MOL2 SDF SMILES Flexibase

69559743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-(4-methoxyphenyl)-1-methyl-ethyl]-N,1-dimethyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[(1S)-2-(4-methoxyphenyl)…

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)	1.71	7.01	-13.3	0	5	0	50	304.39	5	↓ MOL2 SDF SMILES Flexibase

69559746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]-N,1-dimethyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[(1R)-2-(4-methoxyphenyl)…

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)	1.71	7.01	-15.54	0	5	0	50	304.39	5	↓ MOL2 SDF SMILES Flexibase

69559749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-(4-methoxyphenyl)-1-methyl-ethyl]-N,1-dimethyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-[(1S)-2-(4-methoxyphenyl)…

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)	1.71	6.97	-17.75	0	5	0	50	304.39	5	↓ MOL2 SDF SMILES Flexibase

69559751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]-N,1-dimethyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-[(1R)-2-(4-methoxyphenyl)…

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)	1.71	6.81	-16.85	0	5	0	50	304.39	5	↓ MOL2 SDF SMILES Flexibase

65577002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[2-(2,4-dimethylphenyl)et…

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)	2.28	7.07	-13.11	1	4	0	49	288.391	5	↓ MOL2 SDF SMILES Flexibase

49271352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(4-butoxyphenyl)ethyl]-1-ethyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-[2-(4-butoxyphenyl)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)	2.95	7.76	-14.44	1	5	0	59	332.444	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17758
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 = 17758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17758&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": "17758"        

    });
</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

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was