ZINC 12

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ZINC Item

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2802150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]ace N-[3-chloro-4-(difluoromethoxy)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)	4.24	7.74	-22.1	1	8	0	91	457.89	8	↓ MOL2 SDF SMILES Flexibase

2802170

Analogs

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Popular Name: 5-[(2-chloro-4-fluoro-benzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2-chloro-4-fluoro-benzyl)thi…

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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)	4.58	1.53	-15.29	0	5	0	52	366.849	5	↓ MOL2 SDF SMILES Flexibase

2802176

Analogs

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Popular Name: 5-[(2,4-dichlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2,4-dichlorobenzyl)thio]-2,6…

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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)	5.10	0.64	-14.8	0	5	0	52	383.304	5	↓ MOL2 SDF SMILES Flexibase

2802192

Analogs

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Popular Name: 5-[(2,3-dichlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2,3-dichlorobenzyl)thio]-2,6…

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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)	5.07	0.66	-16.14	0	5	0	52	383.304	5	↓ MOL2 SDF SMILES Flexibase

2802216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,6-dichlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2,6-dichlorobenzyl)thio]-2,6…

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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)	5.07	0.63	-15.03	0	5	0	52	383.304	5	↓ MOL2 SDF SMILES Flexibase

2802245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-diethyl-5-[(4-methylfurazan-3-yl)methylthio]pyrazolo[4,3-d]pyrimidin-7-one 2,6-diethyl-5-[(4-methylfurazan-…

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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)	2.73	1.05	-19.17	0	8	0	91	320.378	5	↓ MOL2 SDF SMILES Flexibase

2802259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-chloro-6-fluoro-benzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2-chloro-6-fluoro-benzyl)thi…

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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)	4.56	1.49	-15.58	0	5	0	52	366.849	5	↓ MOL2 SDF SMILES Flexibase

2802303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]methyl]-4-methoxy-benzaldehyde 3-[[(2,6-diethyl-7-keto-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)	3.59	1.46	-19.71	0	7	0	79	372.45	7	↓ MOL2 SDF SMILES Flexibase

2802392

Analogs

36615140

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(benzylthio)-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-(benzylthio)-2,6-diethyl-pyraz…

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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)	3.81	0.94	-14.5	0	5	0	52	314.414	5	↓ MOL2 SDF SMILES Flexibase

2802410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[2-(2,4-difluorophenyl)-2-keto-ethyl]thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[[2-(2,4-difluorophenyl)-2-ket…

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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)	3.62	2.43	-20.59	0	6	0	69	378.404	6	↓ MOL2 SDF SMILES Flexibase

2802423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(3-chlorobenzyl)thio]-2,6-die…

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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)	4.47	0.8	-14.95	0	5	0	52	348.859	5	↓ MOL2 SDF SMILES Flexibase

2802462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-benzyl-4-chloro-pyrazol-3-yl)-2-[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]acetami N-(1-benzyl-4-chloro-pyrazol-3-y…

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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)	3.80	10.96	-25.25	1	9	0	100	471.974	8	↓ MOL2 SDF SMILES Flexibase

2802485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-keto-ethyl]thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-o 5-[[2-(2,3-dihydro-1,4-benzodiox…

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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)	2.87	0.18	-20.81	0	8	0	88	400.46	6	↓ MOL2 SDF SMILES Flexibase

2802505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]-N-(2,3,4,5,6-pentafluorophenyl)acetamide 2-[(2,6-diethyl-7-keto-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)	3.55	8.03	-19.1	1	7	0	82	447.389	6	↓ MOL2 SDF SMILES Flexibase

2802541

Analogs

36615140

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-diethyl-5-[(2-methylbenzyl)thio]pyrazolo[4,3-d]pyrimidin-7-one 2,6-diethyl-5-[(2-methylbenzyl)t…

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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)	4.21	1.2	-14.36	0	5	0	52	328.441	5	↓ MOL2 SDF SMILES Flexibase

2802621

Analogs

36611809
36615183
36615185

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]acetonitrile 2-[(2,6-diethyl-7-keto-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)	2.00	1.83	-17.21	0	6	0	76	263.326	4	↓ MOL2 SDF SMILES Flexibase

2802630

Analogs

36615140

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-diethyl-5-[(3-methylbenzyl)thio]pyrazolo[4,3-d]pyrimidin-7-one 2,6-diethyl-5-[(3-methylbenzyl)t…

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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)	4.24	1.27	-14.4	0	5	0	52	328.441	5	↓ MOL2 SDF SMILES Flexibase

2802638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-chlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2-chlorobenzyl)thio]-2,6-die…

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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)	4.44	0.79	-15.18	0	5	0	52	348.859	5	↓ MOL2 SDF SMILES Flexibase

2802644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-6-phenyl-pyrazolo[4,3-d]pyrimidin-7-one 2-ethyl-6-phenyl-pyrazolo[4,3-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)	1.25	7.35	-16.11	0	5	0	53	240.266	2	↓ MOL2 SDF SMILES Flexibase

2802827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]-N-(2,3-dimethylphenyl)acetamide 2-[(2,6-diethyl-7-keto-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)	3.82	0.31	-19.5	1	7	0	81	385.493	6	↓ MOL2 SDF SMILES Flexibase

2802849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]methyl]pyrazole-3-carboxylate 1-[[(2,6-diethyl-7-keto-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)	2.09	0	-64.4	0	9	-1	110	347.38	6	↓ MOL2 SDF SMILES Flexibase

2802890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]acetamide N-(5-chloro-2-methyl-phenyl)-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)	4.08	-0.06	-20.68	1	7	0	81	405.911	6	↓ MOL2 SDF SMILES Flexibase

2802929

Analogs

36615140

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-diethyl-5-(1-naphthylmethylthio)pyrazolo[4,3-d]pyrimidin-7-one 2,6-diethyl-5-(1-naphthylmethylt…

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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)	4.97	1.04	-15.54	0	5	0	52	364.474	5	↓ MOL2 SDF SMILES Flexibase

2802942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-diethyl-5-[(3-nitrobenzyl)thio]pyrazolo[4,3-d]pyrimidin-7-one 2,6-diethyl-5-[(3-nitrobenzyl)th…

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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)	3.75	1.46	-20.12	0	8	0	98	359.411	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 242155
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 = 242155 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=242155&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": "242155"        

    });
</script>

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