ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21537142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropyl-acetamide 2-[(7-oxo-2-phenyl-6H-pyrazolo[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)	3.45	10.61	-15.67	1	7	0	83	385.493	8	↓ MOL2 SDF SMILES Flexibase

21537284

Analogs

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Popular Name: 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N,N-dipropyl-acetamide 2-[[2-(4-methoxyphenyl)-7-oxo-6H…

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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)	3.51	9.92	-16.79	1	8	0	93	415.519	9	↓ MOL2 SDF SMILES Flexibase

21537362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-tert-butyl-2-[(7-oxo-2-phenyl-…

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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)	2.64	7.33	-15.55	2	7	0	92	357.439	5	↓ MOL2 SDF SMILES Flexibase

21537370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-(2-methoxyethyl)-2-[(7-oxo-2-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)	1.44	5.11	-16.41	2	8	0	101	359.411	7	↓ MOL2 SDF SMILES Flexibase

21537372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-(3-methoxypropyl)-2-[(7-oxo-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)	1.71	5.86	-17.06	2	8	0	101	373.438	8	↓ MOL2 SDF SMILES Flexibase

21537376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-isopentyl-2-[(7-oxo-2-phenyl-6…

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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)	3.10	8.08	-16.11	2	7	0	92	371.466	7	↓ MOL2 SDF SMILES Flexibase

21537402

Analogs

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Popular Name: N-isopropyl-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-isopropyl-2-[(7-oxo-2-phenyl-6…

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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)	2.12	6.84	-16.18	2	7	0	92	343.412	5	↓ MOL2 SDF SMILES Flexibase

21537411

Analogs

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Popular Name: N-(2-methoxyethyl)-2-[[2-(o-tolyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamide N-(2-methoxyethyl)-2-[[2-(o-toly…

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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)	1.84	6.3	-15.85	2	8	0	101	373.438	7	↓ MOL2 SDF SMILES Flexibase

21537413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-2-[[2-(o-tolyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamide N-(3-methoxypropyl)-2-[[2-(o-tol…

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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)	2.11	7.05	-16.43	2	8	0	101	387.465	8	↓ MOL2 SDF SMILES Flexibase

21537427

Analogs

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Popular Name: 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methoxyethyl)aceta 2-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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)	1.55	5.37	-19.91	2	8	0	101	377.401	7	↓ MOL2 SDF SMILES Flexibase

21537428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methoxypropyl)acet 2-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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)	1.82	6.12	-20.67	2	8	0	101	391.428	8	↓ MOL2 SDF SMILES Flexibase

21537430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-isopentyl-acetamide 2-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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)	3.22	8.34	-19.81	2	7	0	92	389.456	7	↓ MOL2 SDF SMILES Flexibase

21537442

Analogs

15732609

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-isopropyl-acetamide 2-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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)	2.24	7.1	-19.78	2	7	0	92	361.402	5	↓ MOL2 SDF SMILES Flexibase

21537446

Analogs

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Popular Name: N-tert-butyl-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamide N-tert-butyl-2-[[2-(4-methoxyphe…

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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)	2.69	6.65	-16.67	2	8	0	101	387.465	6	↓ MOL2 SDF SMILES Flexibase

21537452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acet N-(2-methoxyethyl)-2-[[2-(4-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)	1.49	4.42	-17.5	2	9	0	111	389.437	8	↓ MOL2 SDF SMILES Flexibase

21537454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methoxypropyl)ace 2-[[2-(4-methoxyphenyl)-7-oxo-6H…

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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)	1.76	5.17	-18.16	2	9	0	111	403.464	9	↓ MOL2 SDF SMILES Flexibase

21537458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamide N-isopentyl-2-[[2-(4-methoxyphen…

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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)	3.16	7.39	-17.21	2	8	0	101	401.492	8	↓ MOL2 SDF SMILES Flexibase

21537516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methoxypropyl)acet 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-…

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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)	2.14	6.1	-17.94	2	9	0	111	417.491	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 90077
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 = 90077 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90077&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": "90077"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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