ZINC 12

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ZINC Item

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12398889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-ethyl-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2-et…

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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)	1.73	-1.02	-48.98	2	5	1	51	300.308	3	↓ MOL2 SDF SMILES Flexibase

12398890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2-ethyl-3-methyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.60	-1.62	-49.88	2	5	1	51	296.345	3	↓ MOL2 SDF SMILES Flexibase

12398891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-methyl-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2-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)	1.36	-1.07	-49.43	2	5	1	51	286.281	2	↓ MOL2 SDF SMILES Flexibase

12398893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2-(1-methylethyl)-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.74	-1.61	-49.75	2	5	1	51	296.345	3	↓ MOL2 SDF SMILES Flexibase

12398894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 3-methyl-6-(1-piperazinyl)-2-propyl-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 3-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)	2.46	-1.18	-48.69	2	5	1	51	328.362	4	↓ MOL2 SDF SMILES Flexibase

12398895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2,3-dimethyl-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2,3-…

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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)	1.58	-1.33	-49.54	2	5	1	51	300.308	2	↓ MOL2 SDF SMILES Flexibase

12398896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2,4-dimethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2,4-…

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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)	0.91	4.5	-50.28	2	5	1	51	232.311	1	↓ MOL2 SDF SMILES Flexibase

12398897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-butyl-4-(difluoromethyl)-3-methyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2-bu…

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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)	2.66	-1.43	-49.48	2	5	1	51	324.399	5	↓ MOL2 SDF SMILES Flexibase

12398898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-(2,2-difluoroethyl)-3,4-dimethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 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)	1.70	-1.72	-52.86	2	5	1	51	296.345	3	↓ MOL2 SDF SMILES Flexibase

12398899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-(2-methylpropyl)-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 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)	2.48	-0.46	-48.3	2	5	1	51	328.362	4	↓ MOL2 SDF SMILES Flexibase

12398900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-butyl-3,4-dimethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2-bu…

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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)	2.57	-2.75	-49.82	2	5	1	51	288.419	4	↓ MOL2 SDF SMILES Flexibase

12398901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2-methyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.00	-1.82	-50.8	2	5	1	51	268.291	2	↓ MOL2 SDF SMILES Flexibase

12398902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2-ethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.38	-1.77	-50.41	2	5	1	51	282.318	3	↓ MOL2 SDF SMILES Flexibase

12398903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 6-(1-piperazinyl)-2-propyl-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 6-(1…

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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	-0.94	-48.61	2	5	1	51	314.335	4	↓ MOL2 SDF SMILES Flexibase

12398904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-6-(1-piperazinyl)-2-propyl- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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	-1.7	-50	2	5	1	51	296.345	4	↓ MOL2 SDF SMILES Flexibase

12398905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-(1-methylethyl)-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2-(1…

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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)	2.10	-0.86	-48.38	2	5	1	51	314.335	3	↓ MOL2 SDF SMILES Flexibase

12398906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2,3-dimethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.22	-1.7	-50.37	2	5	1	51	282.318	2	↓ MOL2 SDF SMILES Flexibase

12398907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-methyl-2-(1-methylethyl)-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 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)	1.65	-2.73	-49.13	2	5	1	51	260.365	2	↓ MOL2 SDF SMILES Flexibase

12398908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-methyl-6-(1-piperazinyl)-2-propyl- 2H-pyrazolo[3,4-b]pyridine, 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)	1.79	-2.81	-49.47	2	5	1	51	260.365	3	↓ MOL2 SDF SMILES Flexibase

12398910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-ethyl-4-methyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2-et…

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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)	1.29	5.36	-49.84	2	5	1	51	246.338	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 99440
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 = 99440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=99440&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": "99440"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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