ZINC 12

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ZINC Item

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67235818

Analogs

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Popular Name: N-cyclohexyl-N-methyl-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide N-cyclohexyl-N-methyl-2-[(6-meth…

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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)	2.95	5.99	-13.7	2	6	0	82	334.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.08	-50.84	1	6	-1	85	333.437	4	↓ MOL2 SDF SMILES Flexibase

67235853

Analogs

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Popular Name: N-cyclohexyl-2-[(3-isopropyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide N-cyclohexyl-2-[(3-isopropyl-6-m…

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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)	3.90	7.35	-12.96	2	6	0	80	362.499	5	↓ MOL2 SDF SMILES Flexibase

67236006

Analogs

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Popular Name: N-cyclohexyl-2-[(3-isopropyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-methyl-aceta N-cyclohexyl-2-[(3-isopropyl-6-m…

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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)	4.15	9.19	-13.03	1	6	0	71	376.526	5	↓ MOL2 SDF SMILES Flexibase

67237591

Analogs

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Popular Name: N-cyclohexyl-2-[(3-isobutyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide N-cyclohexyl-2-[(3-isobutyl-6-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)	4.29	8.1	-13.03	2	6	0	80	376.526	6	↓ MOL2 SDF SMILES Flexibase

67237731

Analogs

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Popular Name: N-cyclohexyl-2-[(3-isobutyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-methyl-acetam N-cyclohexyl-2-[(3-isobutyl-6-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)	4.53	9.5	-13.27	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

67237912

Analogs

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Popular Name: N-cyclohexyl-2-[(3-isopentyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide N-cyclohexyl-2-[(3-isopentyl-6-m…

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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)	4.82	8.86	-13.15	2	6	0	80	390.553	7	↓ MOL2 SDF SMILES Flexibase

67238087

Analogs

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Popular Name: N-cyclohexyl-2-[(3-isopentyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-methyl-aceta N-cyclohexyl-2-[(3-isopentyl-6-m…

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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)	5.06	10.7	-13.21	1	6	0	71	404.58	7	↓ MOL2 SDF SMILES Flexibase

67238273

Analogs

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Popular Name: 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-acetamide 2-[(3-butyl-6-methyl-4-oxo-5H-py…

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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)	4.60	8.35	-13.43	2	6	0	80	376.526	7	↓ MOL2 SDF SMILES Flexibase

67238419

Analogs

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Popular Name: 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methyl-acetamide 2-[(3-butyl-6-methyl-4-oxo-5H-py…

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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)	4.85	10.19	-13.42	1	6	0	71	390.553	7	↓ MOL2 SDF SMILES Flexibase

67238612

Analogs

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Popular Name: N-cyclohexyl-2-[[6-methyl-3-[(1R)-1-methylpropyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]ace N-cyclohexyl-2-[[6-methyl-3-[(1R…

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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)	4.41	8.35	-12.89	2	6	0	80	376.526	6	↓ MOL2 SDF SMILES Flexibase

67238615

Analogs

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Popular Name: N-cyclohexyl-2-[[6-methyl-3-[(1S)-1-methylpropyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]ace N-cyclohexyl-2-[[6-methyl-3-[(1S…

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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)	4.41	8.35	-12.92	2	6	0	80	376.526	6	↓ MOL2 SDF SMILES Flexibase

67238922

Analogs

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Popular Name: N-cyclohexyl-N-methyl-2-[[6-methyl-3-[(1R)-1-methylpropyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sul N-cyclohexyl-N-methyl-2-[[6-meth…

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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)	4.65	10.19	-12.94	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

67238925

Analogs

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Popular Name: N-cyclohexyl-N-methyl-2-[[6-methyl-3-[(1S)-1-methylpropyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sul N-cyclohexyl-N-methyl-2-[[6-meth…

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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)	4.65	10.19	-12.97	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

67239294

Analogs

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Popular Name: N-(4-methylcyclohexyl)-2-[[6-methyl-3-[(1R)-1-methylpropyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]su N-(4-methylcyclohexyl)-2-[[6-met…

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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)	4.18	9.37	-12.3	2	6	0	80	390.553	6	↓ MOL2 SDF SMILES Flexibase

67239297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methylcyclohexyl)-2-[[6-methyl-3-[(1S)-1-methylpropyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]su N-(4-methylcyclohexyl)-2-[[6-met…

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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)	4.18	9.37	-12.33	2	6	0	80	390.553	6	↓ MOL2 SDF SMILES Flexibase

67239333

Analogs

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Popular Name: 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide 2-[(3-butyl-6-methyl-4-oxo-5H-py…

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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)	4.37	9.37	-12.89	2	6	0	80	390.553	7	↓ MOL2 SDF SMILES Flexibase

67239363

Analogs

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Popular Name: 2-[(3-isopentyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)aceta 2-[(3-isopentyl-6-methyl-4-oxo-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)	4.59	9.88	-12.6	2	6	0	80	404.58	7	↓ MOL2 SDF SMILES Flexibase

67239386

Analogs

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Popular Name: 2-[(3-isobutyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetam 2-[(3-isobutyl-6-methyl-4-oxo-5H…

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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)	4.06	8.68	-12.81	2	6	0	80	390.553	6	↓ MOL2 SDF SMILES Flexibase

67239521

Analogs

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Popular Name: 2-[(3-isopropyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)aceta 2-[(3-isopropyl-6-methyl-4-oxo-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)	3.68	8.37	-12.46	2	6	0	80	376.526	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 506033
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 = 506033 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=506033&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": "506033"        

    });
</script>

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