ZINC 12

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ZINC Item

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41529162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-benzyl-1-(2-pyridyl)pyrazolo[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)	2.26	9.9	-13.61	1	6	0	69	302.341	4	↓ MOL2 SDF SMILES Flexibase

41529165

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(2-chlorophenyl)methyl]-1-(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)	2.89	10.32	-14.09	1	6	0	69	336.786	4	↓ MOL2 SDF SMILES Flexibase

41529168

Analogs

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Popular Name: N-(p-tolylmethyl)-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-(p-tolylmethyl)-1-(2-pyridyl)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)	2.71	10.58	-13.58	1	6	0	69	316.368	4	↓ MOL2 SDF SMILES Flexibase

41529171

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(4-fluorophenyl)methyl]-1-(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)	2.43	9.97	-14.69	1	6	0	69	320.331	4	↓ MOL2 SDF SMILES Flexibase

41529174

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(4-methoxyphenyl)methyl]-1-(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	9.2	-15.05	1	7	0	78	332.367	5	↓ MOL2 SDF SMILES Flexibase

41529204

Analogs

41529207

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-phenylethyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(1S)-1-phenylethyl]-1-(2-pyri…

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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)	2.82	10.76	-13.94	1	6	0	69	316.368	4	↓ MOL2 SDF SMILES Flexibase

41529207

Analogs

41529204

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-phenylethyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(1R)-1-phenylethyl]-1-(2-pyri…

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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)	2.82	10.75	-14	1	6	0	69	316.368	4	↓ MOL2 SDF SMILES Flexibase

41529208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-benzyl-N-methyl-1-(2-pyridyl)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)	2.51	11.5	-15.63	0	6	0	60	316.368	4	↓ MOL2 SDF SMILES Flexibase

41529211

Analogs

41529217

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-benzyl-N-ethyl-1-(2-pyridyl)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)	2.89	12.33	-14.8	0	6	0	60	330.395	5	↓ MOL2 SDF SMILES Flexibase

41529214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-N-methyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(4-methoxyphenyl)methyl]-N-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)	2.57	10.8	-17.01	0	7	0	69	346.394	5	↓ MOL2 SDF SMILES Flexibase

41529220

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-N-methyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(4-fluorophenyl)methyl]-N-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)	2.67	11.57	-17	0	6	0	60	334.358	4	↓ MOL2 SDF SMILES Flexibase

41529223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(3,4-dimethoxyphenyl)methyl]-…

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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)	2.15	10.7	-20.31	0	8	0	78	376.42	6	↓ MOL2 SDF SMILES Flexibase

41529226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-N-methyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(4-chlorophenyl)methyl]-N-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)	3.19	12.02	-16.22	0	6	0	60	350.813	4	↓ MOL2 SDF SMILES Flexibase

41529229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(2-fluorophenyl)methyl]-N-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)	2.63	11.93	-18.16	0	6	0	60	334.358	4	↓ MOL2 SDF SMILES Flexibase

41529232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(3-fluorophenyl)methyl]-N-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)	2.65	11.57	-18.43	0	6	0	60	334.358	4	↓ MOL2 SDF SMILES Flexibase

41529407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(o-tolylmethyl)-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-(o-tolylmethyl)-1-(2-pyridyl)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)	2.67	10.62	-13.39	1	6	0	69	316.368	4	↓ MOL2 SDF SMILES Flexibase

41529410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(m-tolylmethyl)-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-(m-tolylmethyl)-1-(2-pyridyl)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)	2.69	10.57	-13.61	1	6	0	69	316.368	4	↓ MOL2 SDF SMILES Flexibase

41529413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(4-chlorophenyl)methyl]-1-(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)	2.94	10.42	-14.1	1	6	0	69	336.786	4	↓ MOL2 SDF SMILES Flexibase

41529416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(3-chlorophenyl)methyl]-1-(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)	2.92	10.41	-14.11	1	6	0	69	336.786	4	↓ MOL2 SDF SMILES Flexibase

41529419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(2-fluorophenyl)methyl]-1-(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)	2.38	9.93	-14.85	1	6	0	69	320.331	4	↓ MOL2 SDF SMILES Flexibase

41529422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(3-fluorophenyl)methyl]-1-(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)	2.40	9.97	-14.78	1	6	0	69	320.331	4	↓ MOL2 SDF SMILES Flexibase

41529425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(2-methoxyphenyl)methyl]-1-(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)	2.27	9.24	-14.74	1	7	0	78	332.367	5	↓ MOL2 SDF SMILES Flexibase

41529428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(3-methoxyphenyl)methyl]-1-(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)	2.30	9.2	-15.07	1	7	0	78	332.367	5	↓ MOL2 SDF SMILES Flexibase

41529431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(3,4-dimethoxyphenyl)methyl]-…

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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)	1.91	9.1	-17.37	1	8	0	87	362.393	6	↓ MOL2 SDF SMILES Flexibase

41529443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethoxyphenyl)methyl]-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-amine N-[(4-ethoxyphenyl)methyl]-1-(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)	2.70	10.13	-14.89	1	7	0	78	346.394	6	↓ MOL2 SDF SMILES Flexibase

41531897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl-[1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol 2-[benzyl-[1-(2-pyridyl)pyrazolo…

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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	9.48	-17.13	1	7	0	80	346.394	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544090
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 = 544090 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=544090&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": "544090"        

    });
</script>

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