ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

67236032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isopropyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-methyl-3-phenyl-p 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)	4.65	10.22	-14.25	2	6	0	80	412.559	8	↓ MOL2 SDF SMILES Flexibase

67236035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isopropyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-methyl-3-phenyl-p 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)	4.65	10.22	-14.23	2	6	0	80	412.559	8	↓ MOL2 SDF SMILES Flexibase

67236059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isopropyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide 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)	4.32	9.22	-14.18	2	6	0	80	398.532	8	↓ MOL2 SDF SMILES Flexibase

67237762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isobutyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-methyl-3-phenyl-pr 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)	5.03	10.97	-14.17	2	6	0	80	426.586	9	↓ MOL2 SDF SMILES Flexibase

67237763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isobutyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-methyl-3-phenyl-pr 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)	5.03	10.97	-14.18	2	6	0	80	426.586	9	↓ MOL2 SDF SMILES Flexibase

67237782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isobutyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide 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)	4.70	9.54	-14.52	2	6	0	80	412.559	9	↓ MOL2 SDF SMILES Flexibase

67238117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isopentyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-methyl-3-phenyl-p 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)	5.56	11.73	-14.5	2	6	0	80	440.613	10	↓ MOL2 SDF SMILES Flexibase

67238120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isopentyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-methyl-3-phenyl-p 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)	5.56	11.73	-14.54	2	6	0	80	440.613	10	↓ MOL2 SDF SMILES Flexibase

67238143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isopentyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide 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)	5.23	10.74	-14.55	2	6	0	80	426.586	10	↓ MOL2 SDF SMILES Flexibase

67238461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-methyl-3-phenyl-propy 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)	5.35	11.22	-14.68	2	6	0	80	426.586	10	↓ MOL2 SDF SMILES Flexibase

67238464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-methyl-3-phenyl-propy 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)	5.35	11.22	-14.65	2	6	0	80	426.586	10	↓ MOL2 SDF SMILES Flexibase

67238485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)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)	5.02	10.23	-14.66	2	6	0	80	412.559	10	↓ MOL2 SDF SMILES Flexibase

67239007

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.15	11.22	-14.08	2	6	0	80	426.586	9	↓ MOL2 SDF SMILES Flexibase

67239010

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.15	11.22	-14.06	2	6	0	80	426.586	9	↓ MOL2 SDF SMILES Flexibase

67239014

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.15	11.22	-14.06	2	6	0	80	426.586	9	↓ MOL2 SDF SMILES Flexibase

67239018

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.15	11.22	-14.02	2	6	0	80	426.586	9	↓ MOL2 SDF SMILES Flexibase

67239057

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	10.22	-14.09	2	6	0	80	412.559	9	↓ MOL2 SDF SMILES Flexibase

67239060

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	10.22	-14.09	2	6	0	80	412.559	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 506111
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 = 506111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=506111&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": "506111"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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