ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

67226003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[2-[(3R)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]acetamide N-benzyl-2-[2-[(3R)-3-methyl-1-p…

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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)	2.16	10.37	-23.18	1	7	0	80	397.504	5	↓ MOL2 SDF SMILES Flexibase

67226005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[2-[(3S)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]acetamide N-benzyl-2-[2-[(3S)-3-methyl-1-p…

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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)	2.16	10.38	-23.03	1	7	0	80	397.504	5	↓ MOL2 SDF SMILES Flexibase

67226023

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[2-[(3R)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]acet N-[(2-chlorophenyl)methyl]-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)	2.79	10.78	-24.3	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

67226026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-[2-[(3S)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]acet N-[(2-chlorophenyl)methyl]-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)	2.79	10.8	-24.15	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

67226115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]-N-(p-tolylmethyl)acetamide 2-[2-[(3S)-3-methyl-1-piperidyl]…

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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)	2.61	11.04	-22.93	1	7	0	80	411.531	5	↓ MOL2 SDF SMILES Flexibase

67226117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3R)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]-N-(p-tolylmethyl)acetamide 2-[2-[(3R)-3-methyl-1-piperidyl]…

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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)	2.61	11.05	-23.04	1	7	0	80	411.531	5	↓ MOL2 SDF SMILES Flexibase

67226225

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[2-[(3R)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]acet N-[(4-fluorophenyl)methyl]-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)	2.32	10.43	-23.88	1	7	0	80	415.494	5	↓ MOL2 SDF SMILES Flexibase

67226228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2-[2-[(3S)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]acet N-[(4-fluorophenyl)methyl]-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)	2.32	10.45	-23.7	1	7	0	80	415.494	5	↓ MOL2 SDF SMILES Flexibase

67226262

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-[2-[(3R)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]ace N-[(4-methoxyphenyl)methyl]-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)	2.21	9.67	-24.35	1	8	0	89	427.53	6	↓ MOL2 SDF SMILES Flexibase

67226265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-[2-[(3S)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]ace N-[(4-methoxyphenyl)methyl]-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)	2.21	9.68	-24.12	1	8	0	89	427.53	6	↓ MOL2 SDF SMILES Flexibase

67226267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-2-[2-[(3R)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]ace N-[(3-methoxyphenyl)methyl]-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)	2.19	9.66	-25.08	1	8	0	89	427.53	6	↓ MOL2 SDF SMILES Flexibase

67226271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-2-[2-[(3S)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]ace N-[(3-methoxyphenyl)methyl]-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)	2.19	9.68	-24.96	1	8	0	89	427.53	6	↓ MOL2 SDF SMILES Flexibase

67226274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[2-[(3R)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]acet N-[(4-chlorophenyl)methyl]-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)	2.84	10.89	-23.3	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

67226277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[2-[(3S)-3-methyl-1-piperidyl]-7-oxo-thiazolo[4,5-d]pyrimidin-6-yl]acet N-[(4-chlorophenyl)methyl]-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)	2.84	10.91	-23.11	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

67226382

Analogs

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Popular Name: (3R)-1-[6-[2-[(2,4-difluorophenyl)methylamino]-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimidin-2-yl]-N-e (3R)-1-[6-[2-[(2,4-difluoropheny…

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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)	1.52	8.86	-27.42	2	9	0	109	490.536	7	↓ MOL2 SDF SMILES Flexibase

67226385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[6-[2-[(2,4-difluorophenyl)methylamino]-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimidin-2-yl]-N-e (3S)-1-[6-[2-[(2,4-difluoropheny…

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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)	1.52	8.87	-27.54	2	9	0	109	490.536	7	↓ MOL2 SDF SMILES Flexibase

67239670

Analogs

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Popular Name: (3R)-N-ethyl-1-[6-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimi (3R)-N-ethyl-1-[6-[2-[[(1S)-1-(4…

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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)	1.88	8.91	-27.39	2	10	0	118	498.609	8	↓ MOL2 SDF SMILES Flexibase

67239675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-1-[6-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]-7-oxo-thiazolo[4,5-d]pyrimi (3S)-N-ethyl-1-[6-[2-[[(1S)-1-(4…

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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)	1.88	8.93	-27.48	2	10	0	118	498.609	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 503711
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 = 503711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503711&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": "503711"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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