ZINC 12

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ZINC Item

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66823728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-methyl-1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]piperidine-3-carboxamid (3R,6S)-6-methyl-1-[(3R)-1-(4-me…

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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)	1.03	5.6	-13.99	2	6	0	84	349.475	3	↓ MOL2 SDF SMILES Flexibase

66823729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-methyl-1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]piperidine-3-carboxamid (3R,6S)-6-methyl-1-[(3S)-1-(4-me…

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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)	1.03	5.66	-22.26	2	6	0	84	349.475	3	↓ MOL2 SDF SMILES Flexibase

66823730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-methyl-1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]piperidine-3-carboxamid (3S,6S)-6-methyl-1-[(3R)-1-(4-me…

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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)	1.03	5.44	-14.07	2	6	0	84	349.475	3	↓ MOL2 SDF SMILES Flexibase

66823731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-methyl-1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]piperidine-3-carboxamid (3S,6S)-6-methyl-1-[(3S)-1-(4-me…

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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)	1.03	5.4	-14.26	2	6	0	84	349.475	3	↓ MOL2 SDF SMILES Flexibase

66829703

Analogs

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Popular Name: N-methyl-N-[1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-4-piperidyl]acetamide N-methyl-N-[1-[(3R)-1-(4-methylc…

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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)	0.98	8.31	-15.31	0	6	0	61	363.502	3	↓ MOL2 SDF SMILES Flexibase

66829705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-4-piperidyl]acetamide N-methyl-N-[1-[(3S)-1-(4-methylc…

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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)	0.98	8.28	-18.22	0	6	0	61	363.502	3	↓ MOL2 SDF SMILES Flexibase

66830733

Analogs

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Popular Name: N-[[(3R)-1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-3-piperidyl]methyl]acetamide N-[[(3R)-1-[(3R)-1-(4-methylcycl…

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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)	1.11	7.25	-17.01	1	6	0	70	363.502	4	↓ MOL2 SDF SMILES Flexibase

66830736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-3-piperidyl]methyl]acetamide N-[[(3R)-1-[(3S)-1-(4-methylcycl…

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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)	1.11	7.1	-20.67	1	6	0	70	363.502	4	↓ MOL2 SDF SMILES Flexibase

66830739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-3-piperidyl]methyl]acetamide N-[[(3S)-1-[(3R)-1-(4-methylcycl…

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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)	1.11	7.12	-16.71	1	6	0	70	363.502	4	↓ MOL2 SDF SMILES Flexibase

66830745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-3-piperidyl]methyl]acetamide N-[[(3S)-1-[(3S)-1-(4-methylcycl…

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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)	1.11	7.22	-20.43	1	6	0	70	363.502	4	↓ MOL2 SDF SMILES Flexibase

66832804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-N-propyl-piperidine-3-carboxamide (3R)-1-[(3R)-1-(4-methylcyclohex…

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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)	1.95	7.96	-17.52	1	6	0	70	377.529	5	↓ MOL2 SDF SMILES Flexibase

66832806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-N-propyl-piperidine-3-carboxamide (3S)-1-[(3R)-1-(4-methylcyclohex…

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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)	1.95	7.82	-15.75	1	6	0	70	377.529	5	↓ MOL2 SDF SMILES Flexibase

66832808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-N-propyl-piperidine-3-carboxamide (3R)-1-[(3S)-1-(4-methylcyclohex…

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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)	1.95	7.75	-19.24	1	6	0	70	377.529	5	↓ MOL2 SDF SMILES Flexibase

66832810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-N-propyl-piperidine-3-carboxamide (3S)-1-[(3S)-1-(4-methylcyclohex…

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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)	1.95	7.93	-22.24	1	6	0	70	377.529	5	↓ MOL2 SDF SMILES Flexibase

66836026

Analogs

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Popular Name: [(2R)-1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-2-piperidyl]methylurea [(2R)-1-[(3R)-1-(4-methylcyclohe…

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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	5.13	-15.24	3	7	0	96	364.49	4	↓ MOL2 SDF SMILES Flexibase

66836028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-2-piperidyl]methylurea [(2R)-1-[(3S)-1-(4-methylcyclohe…

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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	5.12	-21.89	3	7	0	96	364.49	4	↓ MOL2 SDF SMILES Flexibase

66836031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-[(3R)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-2-piperidyl]methylurea [(2S)-1-[(3R)-1-(4-methylcyclohe…

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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	5.25	-17.32	3	7	0	96	364.49	4	↓ MOL2 SDF SMILES Flexibase

66836033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-[(3S)-1-(4-methylcyclohexyl)-5-oxo-pyrrolidine-3-carbonyl]-2-piperidyl]methylurea [(2S)-1-[(3S)-1-(4-methylcyclohe…

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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	5.28	-16.67	3	7	0	96	364.49	4	↓ MOL2 SDF SMILES Flexibase

66839524

Analogs

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Popular Name: (4R)-4-[4-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one (4R)-4-[4-(dimethylamino)piperid…

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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)	1.61	9.24	-48.13	1	5	1	45	336.5	3	↓ MOL2 SDF SMILES Flexibase

66839525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one (4S)-4-[4-(dimethylamino)piperid…

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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)	1.61	9.2	-51.08	1	5	1	45	336.5	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13396
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 = 13396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13396&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": "13396"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results