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

36976184

Analogs

32780953
32780955
32780957

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-[(3S)-1,1-dioxothiolan…

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	-1.18	-66.1	1	7	-1	115	276.29	2	↓ MOL2 SDF SMILES Flexibase

36976186

Analogs

32780953
32780955
32780957

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-[(3R)-1,1-dioxothiolan…

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	-1.06	-64.87	1	7	-1	115	276.29	2	↓ MOL2 SDF SMILES Flexibase

36976188

Analogs

32780953
32780955
32780957

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-[(3S)-1,1-dioxothiolan…

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	-1.18	-66.53	1	7	-1	115	276.29	2	↓ MOL2 SDF SMILES Flexibase

36976190

Analogs

32780953
32780955
32780957

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-[(3R)-1,1-dioxothiolan…

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	-1.06	-66.43	1	7	-1	115	276.29	2	↓ MOL2 SDF SMILES Flexibase

62913853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3S)-1,1-dioxothiolane-3…

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)	-0.44	2.28	-60.3	0	6	-1	95	274.318	2	↓ MOL2 SDF SMILES Flexibase

62913854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3S)-1,1-dioxothiolane-3…

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)	-0.44	2.51	-53.4	0	6	-1	95	274.318	2	↓ MOL2 SDF SMILES Flexibase

62913855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolane-3…

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)	-0.44	2.43	-49.86	0	6	-1	95	274.318	2	↓ MOL2 SDF SMILES Flexibase

62913856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolane-3…

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)	-0.44	2.34	-64.22	0	6	-1	95	274.318	2	↓ MOL2 SDF SMILES Flexibase

62915536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3S)-1,1-dioxothiolane-3…

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)	-0.11	3.09	-47.93	0	6	-1	95	288.345	3	↓ MOL2 SDF SMILES Flexibase

62915537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3S)-1,1-dioxothiolane-3…

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)	-0.11	3.01	-52.38	0	6	-1	95	288.345	3	↓ MOL2 SDF SMILES Flexibase

62915538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolane-3…

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)	-0.11	2.93	-54.49	0	6	-1	95	288.345	3	↓ MOL2 SDF SMILES Flexibase

62915539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolane-3…

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)	-0.11	2.84	-63.45	0	6	-1	95	288.345	3	↓ MOL2 SDF SMILES Flexibase

62923162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(3S)-1,1-dioxothiolane-3…

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)	0.45	3.85	-48.14	0	6	-1	95	302.372	4	↓ MOL2 SDF SMILES Flexibase

62923164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(3S)-1,1-dioxothiolane-3…

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)	0.45	3.76	-52.68	0	6	-1	95	302.372	4	↓ MOL2 SDF SMILES Flexibase

62923166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1,1-dioxothiolane-3…

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)	0.45	3.7	-54.78	0	6	-1	95	302.372	4	↓ MOL2 SDF SMILES Flexibase

62923167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1,1-dioxothiolane-3…

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)	0.45	3.59	-63.78	0	6	-1	95	302.372	4	↓ MOL2 SDF SMILES Flexibase

42145063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[(3S)-1,1-dioxothiolan…

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)	-0.53	3.8	-72.52	0	6	-1	95	274.318	3	↓ MOL2 SDF SMILES Flexibase

42145064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[(3S)-1,1-dioxothiolan…

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)	-0.53	2.61	-62.51	0	6	-1	95	274.318	3	↓ MOL2 SDF SMILES Flexibase

42145065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[(3R)-1,1-dioxothiolan…

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)	-0.53	2.62	-64.31	0	6	-1	95	274.318	3	↓ MOL2 SDF SMILES Flexibase

42145066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[(3R)-1,1-dioxothiolan…

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)	-0.53	3.73	-75.09	0	6	-1	95	274.318	3	↓ MOL2 SDF SMILES Flexibase

42434274

Analogs

42434275
42434276
42434277

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1,1-dioxothiolan-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone [(3S)-1,1-dioxothiolan-3-yl]-[(2…

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)	-0.68	-0.98	-16.86	1	5	0	75	247.316	2	↓ MOL2 SDF SMILES Flexibase

42434275

Analogs

42434276
42434277
42434274

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone [(3S)-1,1-dioxothiolan-3-yl]-[(2…

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)	-0.68	-1.14	-17.1	1	5	0	75	247.316	2	↓ MOL2 SDF SMILES Flexibase

42434276

Analogs

42434277
42434274
42434275

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1,1-dioxothiolan-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone [(3R)-1,1-dioxothiolan-3-yl]-[(2…

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)	-0.68	-1.15	-18.34	1	5	0	75	247.316	2	↓ MOL2 SDF SMILES Flexibase

42434277

Analogs

42434274
42434275
42434276

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1,1-dioxothiolan-3-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone [(3R)-1,1-dioxothiolan-3-yl]-[(2…

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)	-0.68	-1.04	-18.15	1	5	0	75	247.316	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 128874
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 = 128874 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=128874&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": "128874"        

    });
</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

Analogs

Activity (Go SEA)

Physical Representations