ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61447702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-oxo-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrrolidine-2-carboxylic (2S)-5-oxo-1-[[(2R)-tetrahydrofu…

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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)	-1.78	4.58	-46.68	0	5	-1	70	212.225	3	↓ MOL2 SDF SMILES Flexibase

61447706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-oxo-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrrolidine-2-carboxylic (2S)-5-oxo-1-[[(2S)-tetrahydrofu…

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)	-1.78	4.6	-46.61	0	5	-1	70	212.225	3	↓ MOL2 SDF SMILES Flexibase

61447709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-oxo-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrrolidine-2-carboxylic (2R)-5-oxo-1-[[(2R)-tetrahydrofu…

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)	-1.78	4.09	-47.07	0	5	-1	70	212.225	3	↓ MOL2 SDF SMILES Flexibase

61447710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-oxo-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrrolidine-2-carboxylic (2R)-5-oxo-1-[[(2S)-tetrahydrofu…

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)	-1.78	4.13	-45.62	0	5	-1	70	212.225	3	↓ MOL2 SDF SMILES Flexibase

62816073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-[[(4R)-4-methyl-2-oxo-pyrrolidin-1-yl]methyl]tetrahydrofuran-2-carboxylic (2R,5S)-5-[[(4R)-4-methyl-2-oxo-…

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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)	0.15	5.55	-49.22	0	5	-1	70	226.252	3	↓ MOL2 SDF SMILES Flexibase

62816074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-[[(4S)-4-methyl-2-oxo-pyrrolidin-1-yl]methyl]tetrahydrofuran-2-carboxylic (2R,5S)-5-[[(4S)-4-methyl-2-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)	0.15	5.52	-49.26	0	5	-1	70	226.252	3	↓ MOL2 SDF SMILES Flexibase

62816075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-5-[[(4R)-4-methyl-2-oxo-pyrrolidin-1-yl]methyl]tetrahydrofuran-2-carboxylic (2R,5R)-5-[[(4R)-4-methyl-2-oxo-…

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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)	0.15	5.62	-59.94	0	5	-1	70	226.252	3	↓ MOL2 SDF SMILES Flexibase

62816076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-5-[[(4S)-4-methyl-2-oxo-pyrrolidin-1-yl]methyl]tetrahydrofuran-2-carboxylic (2R,5R)-5-[[(4S)-4-methyl-2-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)	0.15	5.62	-60.24	0	5	-1	70	226.252	3	↓ MOL2 SDF SMILES Flexibase

66055516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyrrolidinecarboxylic acid, 5-oxo-1-[(tetrahydro-2-furanyl)methyl]-, hydrazide 3-pyrrolidinecarboxylic acid, 5-…

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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)	-1.80	0.24	-15.25	3	6	0	85	227.264	3	↓ MOL2 SDF SMILES Flexibase

66055517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyrrolidinecarboxylic acid, 5-oxo-1-[(tetrahydro-2-furanyl)methyl]-, hydrazide 3-pyrrolidinecarboxylic acid, 5-…

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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)	-1.80	0.27	-12.57	3	6	0	85	227.264	3	↓ MOL2 SDF SMILES Flexibase

66055518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyrrolidinecarboxylic acid, 5-oxo-1-[(tetrahydro-2-furanyl)methyl]-, hydrazide 3-pyrrolidinecarboxylic acid, 5-…

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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)	-1.80	0.25	-15.95	3	6	0	85	227.264	3	↓ MOL2 SDF SMILES Flexibase

66055519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyrrolidinecarboxylic acid, 5-oxo-1-[(tetrahydro-2-furanyl)methyl]-, hydrazide 3-pyrrolidinecarboxylic acid, 5-…

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)	-1.80	0.24	-14.26	3	6	0	85	227.264	3	↓ MOL2 SDF SMILES Flexibase

69971237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-hydroxy-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[[(2R)-tetrahyd…

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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)	-0.48	0.12	-11.45	1	4	0	50	185.223	2	↓ MOL2 SDF SMILES Flexibase

69971241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-hydroxy-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[[(2S)-tetrahyd…

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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)	-0.48	0.16	-8.16	1	4	0	50	185.223	2	↓ MOL2 SDF SMILES Flexibase

69971246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-hydroxy-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrrolidin-2-one (4S)-4-hydroxy-1-[[(2R)-tetrahyd…

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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)	-0.48	0.13	-11.96	1	4	0	50	185.223	2	↓ MOL2 SDF SMILES Flexibase

69971250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-hydroxy-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrrolidin-2-one (4S)-4-hydroxy-1-[[(2S)-tetrahyd…

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)	-0.48	0.12	-9.1	1	4	0	50	185.223	2	↓ MOL2 SDF SMILES Flexibase

69972379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-hydroxy-1-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(1S)-1-[(2S)-t…

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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)	-0.14	2.45	-9.69	1	4	0	50	199.25	2	↓ MOL2 SDF SMILES Flexibase

69972382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-hydroxy-1-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(1R)-1-[(2S)-t…

Find On: PubMed — Wikipedia — Google

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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)	-0.14	2.17	-10.11	1	4	0	50	199.25	2	↓ MOL2 SDF SMILES Flexibase

69972386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-hydroxy-1-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(1S)-1-[(2R)-t…

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)	-0.14	2.16	-10.41	1	4	0	50	199.25	2	↓ MOL2 SDF SMILES Flexibase

69972389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-hydroxy-1-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(1R)-1-[(2R)-t…

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)	-0.14	2.95	-9.59	1	4	0	50	199.25	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 55100
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 = 55100 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55100&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": "55100"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results