ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52878862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-2-phenyl-propanoic (2R)-2-[[2-(2-oxopyrrolidin-1-yl…

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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)	0.95	6.9	-61.75	1	6	-1	90	289.311	5	↓ MOL2 SDF SMILES Flexibase

52878864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-2-phenyl-propanoic (2S)-2-[[2-(2-oxopyrrolidin-1-yl…

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)	0.95	6.9	-68.78	1	6	-1	90	289.311	5	↓ MOL2 SDF SMILES Flexibase

52899029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide N-[[4-(2-aminoethyl)phenyl]methy…

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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)	0.06	3.8	-58.46	4	5	1	77	276.36	6	↓ MOL2 SDF SMILES Flexibase

58344028

Analogs

39553149
39553150

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[methyl-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]methyl]benzamide 4-[[methyl-[(2S)-3-methyl-2-(2-o…

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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)	0.74	5.91	-21.1	2	6	0	84	331.416	6	↓ MOL2 SDF SMILES Flexibase

58344029

Analogs

39553149
39553150

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[methyl-[(2R)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]methyl]benzamide 4-[[methyl-[(2R)-3-methyl-2-(2-o…

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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)	0.74	7	-29.01	2	6	0	84	331.416	6	↓ MOL2 SDF SMILES Flexibase

61447527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(benzylamino)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxylic (2S)-1-[2-(benzylamino)-2-oxo-et…

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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)	-1.15	6.02	-46.37	1	6	-1	90	275.284	5	↓ MOL2 SDF SMILES Flexibase

61447531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(benzylamino)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxylic (2R)-1-[2-(benzylamino)-2-oxo-et…

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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)	-1.15	5.56	-46.44	1	6	-1	90	275.284	5	↓ MOL2 SDF SMILES Flexibase

62998671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-hydroxy-1-phenyl-ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide N-[(1S)-2-hydroxy-1-phenyl-ethyl…

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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)	0.62	2.65	-14.48	2	5	0	70	262.309	5	↓ MOL2 SDF SMILES Flexibase

62998672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-hydroxy-1-phenyl-ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide N-[(1R)-2-hydroxy-1-phenyl-ethyl…

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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)	0.62	2.65	-14.72	2	5	0	70	262.309	5	↓ MOL2 SDF SMILES Flexibase

55470497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(2-hydroxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide N-benzyl-N-(2-hydroxyethyl)-2-(2…

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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)	0.18	4.97	-17.76	1	5	0	61	276.336	6	↓ MOL2 SDF SMILES Flexibase

69740341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2S)-N-[(1S)-1-(3,4-difluorophen…

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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)	2.50	9.21	-19.19	1	4	0	49	324.371	5	↓ MOL2 SDF SMILES Flexibase

69740342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2R)-N-[(1S)-1-(3,4-difluorophen…

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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)	2.50	8.5	-12.86	1	4	0	49	324.371	5	↓ MOL2 SDF SMILES Flexibase

69740343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2S)-N-[(1R)-1-(3,4-difluorophen…

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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)	2.50	9.18	-18.27	1	4	0	49	324.371	5	↓ MOL2 SDF SMILES Flexibase

69740344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2R)-N-[(1R)-1-(3,4-difluorophen…

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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)	2.50	8.49	-11.92	1	4	0	49	324.371	5	↓ MOL2 SDF SMILES Flexibase

65588091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2S)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	2.40	8.5	-10.84	1	4	0	49	306.381	5	↓ MOL2 SDF SMILES Flexibase

65588094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2R)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	2.40	9.48	-16.75	1	4	0	49	306.381	5	↓ MOL2 SDF SMILES Flexibase

65588098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2S)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	2.40	8.5	-11.53	1	4	0	49	306.381	5	↓ MOL2 SDF SMILES Flexibase

65588100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2R)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	2.40	9.47	-17.54	1	4	0	49	306.381	5	↓ MOL2 SDF SMILES Flexibase

69842662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-benzyl-N-ethyl-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2R)-N-benzyl-N-ethyl-3-methyl-2…

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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)	2.30	10.76	-18.5	0	4	0	41	302.418	6	↓ MOL2 SDF SMILES Flexibase

69842664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-N-ethyl-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (2S)-N-benzyl-N-ethyl-3-methyl-2…

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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)	2.30	10.81	-16.28	0	4	0	41	302.418	6	↓ MOL2 SDF SMILES Flexibase

37716550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]benzoic 3-[[[2-(2-oxopyrrolidin-1-yl)ace…

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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)	0.96	5.54	-57.38	1	6	-1	90	275.284	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30134
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 = 30134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30134&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": "30134"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results