ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36974379

Analogs

49783795

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(3R)-1-cyclopropyl-5-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)	-1.94	6.01	-57.05	0	6	-1	81	265.289	3	↓ MOL2 SDF SMILES Flexibase

36974381

Analogs

49783795

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3R)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[(3R)-1-cyclopropyl-5-oxo…

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)	-1.94	5.92	-61.74	0	6	-1	81	265.289	3	↓ MOL2 SDF SMILES Flexibase

36974382

Analogs

49783795

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(3S)-1-cyclopropyl-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)	-1.94	5.99	-69.6	0	6	-1	81	265.289	3	↓ MOL2 SDF SMILES Flexibase

36974384

Analogs

49783795

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[(3S)-1-cyclopropyl-5-oxo…

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)	-1.94	5.9	-62.82	0	6	-1	81	265.289	3	↓ MOL2 SDF SMILES Flexibase

62913489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1-cyclopropyl-5-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)	-0.12	6	-52.55	0	6	-1	81	279.316	3	↓ MOL2 SDF SMILES Flexibase

62913490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1-cyclopropyl-5-oxo…

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)	-0.12	6.04	-57.2	0	6	-1	81	279.316	3	↓ MOL2 SDF SMILES Flexibase

62913491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3S)-1-cyclopropyl-5-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)	-0.12	5.98	-62.02	0	6	-1	81	279.316	3	↓ MOL2 SDF SMILES Flexibase

62913492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3S)-1-cyclopropyl-5-oxo…

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)	-0.12	6.04	-58.6	0	6	-1	81	279.316	3	↓ MOL2 SDF SMILES Flexibase

62915076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3R)-1-cyclopropyl-5-oxo…

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)	0.21	6.62	-47.47	0	6	-1	81	293.343	4	↓ MOL2 SDF SMILES Flexibase

62915077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3R)-1-cyclopropyl-5-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)	0.21	6.53	-56.34	0	6	-1	81	293.343	4	↓ MOL2 SDF SMILES Flexibase

62915078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3S)-1-cyclopropyl-5-oxo…

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)	0.21	6.63	-55.46	0	6	-1	81	293.343	4	↓ MOL2 SDF SMILES Flexibase

62915079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3S)-1-cyclopropyl-5-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)	0.21	6.54	-57.79	0	6	-1	81	293.343	4	↓ MOL2 SDF SMILES Flexibase

42144711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(3R)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[(3R)-1-cyclopropyl-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)	-0.21	6.28	-53.83	0	6	-1	81	279.316	4	↓ MOL2 SDF SMILES Flexibase

42144712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(3R)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[(3R)-1-cyclopropyl-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)	-0.21	6.33	-55.42	0	6	-1	81	279.316	4	↓ MOL2 SDF SMILES Flexibase

42144713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(3S)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[(3S)-1-cyclopropyl-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)	-0.21	6.32	-62.32	0	6	-1	81	279.316	4	↓ MOL2 SDF SMILES Flexibase

42144714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(3S)-1-cyclopropyl-5-oxo-pyrrolidine-3-carbonyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[(3S)-1-cyclopropyl-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)	-0.21	6.37	-60.39	0	6	-1	81	279.316	4	↓ MOL2 SDF SMILES Flexibase

42434006

Analogs

42434007
42434008
42434009
48861190
48861193

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-cyclopropyl-4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (4R)-1-cyclopropyl-4-[(2R)-2-(hy…

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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)	-0.36	2.56	-11.09	1	5	0	61	252.314	3	↓ MOL2 SDF SMILES Flexibase

42434007

Analogs

42434008
42434009
48861190
48861193
48861196

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-cyclopropyl-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (4R)-1-cyclopropyl-4-[(2S)-2-(hy…

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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)	-0.36	2.59	-11.46	1	5	0	61	252.314	3	↓ MOL2 SDF SMILES Flexibase

42434008

Analogs

42434009
48861190
48861193
48861196
48861199

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-cyclopropyl-4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (4S)-1-cyclopropyl-4-[(2R)-2-(hy…

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)	-0.36	2.54	-14.52	1	5	0	61	252.314	3	↓ MOL2 SDF SMILES Flexibase

42434009

Analogs

48861190
48861193
48861196
48861199
42434006

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-cyclopropyl-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (4S)-1-cyclopropyl-4-[(2S)-2-(hy…

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)	-0.36	2.56	-13.74	1	5	0	61	252.314	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 127922
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 = 127922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=127922&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": "127922"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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