ZINC 12

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ZINC Item

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49402512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-fluorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanone [1-[(4-fluorophenyl)methyl]-4,4-…

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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)	2.88	7.25	-23.43	0	6	0	70	401.463	3	↓ MOL2 SDF SMILES Flexibase

49402515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3,5-difluorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanone [1-[(3,5-difluorophenyl)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)	2.97	7.31	-22.83	0	6	0	70	419.453	3	↓ MOL2 SDF SMILES Flexibase

49402518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanone [1-[(2-chlorophenyl)methyl]-4,4-…

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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)	3.35	7.31	-21.92	0	6	0	70	417.918	3	↓ MOL2 SDF SMILES Flexibase

49402521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanone [1-[(3-chlorophenyl)methyl]-4,4-…

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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)	3.37	7.68	-22.4	0	6	0	70	417.918	3	↓ MOL2 SDF SMILES Flexibase

49402524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanone [1-[(4-chlorophenyl)methyl]-4,4-…

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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)	3.40	7.69	-22.65	0	6	0	70	417.918	3	↓ MOL2 SDF SMILES Flexibase

49402536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-benzyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl)-(4-methyl-1-piperidyl)methanone (1-benzyl-4,4-dioxo-benzo[e][1,3…

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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)	2.96	8.02	-22.89	0	6	0	70	397.5	3	↓ MOL2 SDF SMILES Flexibase

49402540

Analogs

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Popular Name: (4-methyl-1-piperidyl)-[1-(m-tolylmethyl)-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]methanone (4-methyl-1-piperidyl)-[1-(m-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)	3.38	8.71	-23	0	6	0	70	411.527	3	↓ MOL2 SDF SMILES Flexibase

49402543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-benzo[e][1,3,4]thiadiazin-1-yl]methyl]benzonitrile 3-[[3-(4-methylpiperidine-1-carb…

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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	8.4	-27.34	0	7	0	94	422.51	3	↓ MOL2 SDF SMILES Flexibase

49402546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2-fluorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(4-methyl-1-piperidyl)methanon [1-[(2-fluorophenyl)methyl]-4,4-…

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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)	3.07	7.89	-21.88	0	6	0	70	415.49	3	↓ MOL2 SDF SMILES Flexibase

49402549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(4-methyl-1-piperidyl)methanon [1-[(2-chlorophenyl)methyl]-4,4-…

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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)	3.59	8.07	-21.19	0	6	0	70	431.945	3	↓ MOL2 SDF SMILES Flexibase

49402553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(4-methyl-1-piperidyl)methanon [1-[(3-chlorophenyl)methyl]-4,4-…

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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)	3.61	8.53	-23.61	0	6	0	70	431.945	3	↓ MOL2 SDF SMILES Flexibase

49402556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(4-methyl-1-piperidyl)methanon [1-[(4-chlorophenyl)methyl]-4,4-…

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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)	3.64	8.54	-24.62	0	6	0	70	431.945	3	↓ MOL2 SDF SMILES Flexibase

49402682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [7-methyl-1-(o-tolylmethyl)-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanone [7-methyl-1-(o-tolylmethyl)-4,4-…

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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)	3.54	8.48	-22.27	0	6	0	70	411.527	3	↓ MOL2 SDF SMILES Flexibase

49402685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-methoxyphenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methano [1-[(3-methoxyphenyl)methyl]-7-m…

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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)	3.17	7.14	-21.65	0	7	0	79	427.526	4	↓ MOL2 SDF SMILES Flexibase

49402687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-fluorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanon [1-[(4-fluorophenyl)methyl]-7-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)	3.31	7.91	-22.34	0	6	0	70	415.49	3	↓ MOL2 SDF SMILES Flexibase

49402690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)meth [1-[(3,5-difluorophenyl)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)	3.40	7.97	-21.7	0	6	0	70	433.48	3	↓ MOL2 SDF SMILES Flexibase

49402692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2-chlorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanon [1-[(2-chlorophenyl)methyl]-7-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)	3.77	8.06	-23.4	0	6	0	70	431.945	3	↓ MOL2 SDF SMILES Flexibase

49402695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-chlorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanon [1-[(3-chlorophenyl)methyl]-7-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)	3.80	8.36	-21.23	0	6	0	70	431.945	3	↓ MOL2 SDF SMILES Flexibase

49402698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-chlorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)methanon [1-[(4-chlorophenyl)methyl]-7-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)	3.82	8.36	-21.57	0	6	0	70	431.945	3	↓ MOL2 SDF SMILES Flexibase

49402701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(1-piperidyl)meth [1-[(2,5-difluorophenyl)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)	3.40	7.78	-20.91	0	6	0	70	433.48	3	↓ MOL2 SDF SMILES Flexibase

49402704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-methoxyphenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-(4-methyl-1-piperidy [1-[(3-methoxyphenyl)methyl]-7-m…

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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)	3.42	7.72	-21.3	0	7	0	79	441.553	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 562999
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 = 562999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562999&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": "562999"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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