ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37291390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-oxo-2-(1-piperidyl)ethylidene]-4H-1,4-benzothiazin-3-one (2E)-2-[2-oxo-2-(1-piperidyl)eth…

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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)	1.89	7.72	-14.59	1	4	0	53	288.372	1	↓ MOL2 SDF SMILES Flexibase

37291399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethylidene]-4H-1,4-benzothiazin-3-one (2E)-2-[2-[(3R)-3-methyl-1-piper…

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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)	2.13	8.32	-14.82	1	4	0	53	302.399	1	↓ MOL2 SDF SMILES Flexibase

37291400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethylidene]-4H-1,4-benzothiazin-3-one (2E)-2-[2-[(3S)-3-methyl-1-piper…

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Activity (Go SEA)

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)	2.13	8.3	-14.53	1	4	0	53	302.399	1	↓ MOL2 SDF SMILES Flexibase

37291420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethylidene]-4H-1,4-benzothiazin-3-one (2E)-2-[2-[(2R)-2-ethyl-1-piperi…

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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)	2.76	8.73	-13.23	1	4	0	53	316.426	2	↓ MOL2 SDF SMILES Flexibase

37291421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethylidene]-4H-1,4-benzothiazin-3-one (2E)-2-[2-[(2S)-2-ethyl-1-piperi…

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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)	2.76	8.75	-13.47	1	4	0	53	316.426	2	↓ MOL2 SDF SMILES Flexibase

37291435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-6-chloro-2-[2-oxo-2-(1-piperidyl)ethylidene]-4H-1,4-benzothiazin-3-one (2E)-6-chloro-2-[2-oxo-2-(1-pipe…

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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)	2.55	8.23	-13.61	1	4	0	53	322.817	1	↓ MOL2 SDF SMILES Flexibase

37291457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-6-chloro-2-[2-[(2R)-2-methyl-1-piperidyl]-2-oxo-ethylidene]-4H-1,4-benzothiazin-3-one (2E)-6-chloro-2-[2-[(2R)-2-methy…

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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	8.65	-12.24	1	4	0	53	336.844	1	↓ MOL2 SDF SMILES Flexibase

37291458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-6-chloro-2-[2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethylidene]-4H-1,4-benzothiazin-3-one (2E)-6-chloro-2-[2-[(2S)-2-methy…

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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	8.65	-12.39	1	4	0	53	336.844	1	↓ MOL2 SDF SMILES Flexibase

37291459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-4-allyl-2-[2-oxo-2-(1-piperidyl)ethylidene]-1,4-benzothiazin-3-one (2E)-4-allyl-2-[2-oxo-2-(1-piper…

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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)	3.05	10.59	-15.75	0	4	0	42	328.437	3	↓ MOL2 SDF SMILES Flexibase

37291472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-6-chloro-2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethylidene]-4H-1,4-benzothiazin-3-one (2E)-6-chloro-2-[2-[(2R)-2-ethyl…

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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)	3.41	9.24	-12.21	1	4	0	53	350.871	2	↓ MOL2 SDF SMILES Flexibase

37291478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-4-allyl-2-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethylidene]-1,4-benzothiazin-3-one (2E)-4-allyl-2-[2-[(3R)-3-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)	3.29	11.18	-16.02	0	4	0	42	342.464	3	↓ MOL2 SDF SMILES Flexibase

37291479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-4-allyl-2-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethylidene]-1,4-benzothiazin-3-one (2E)-4-allyl-2-[2-[(3S)-3-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)	3.29	11.16	-15.78	0	4	0	42	342.464	3	↓ MOL2 SDF SMILES Flexibase

37291515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-oxo-2-(1-piperidyl)ethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (2E)-2-[2-oxo-2-(1-piperidyl)eth…

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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)	2.76	8.72	-14.22	1	4	0	53	356.369	2	↓ MOL2 SDF SMILES Flexibase

37291552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-on (2E)-2-[2-[(3R)-3-methyl-1-piper…

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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)	3.00	9.31	-14.5	1	4	0	53	370.396	2	↓ MOL2 SDF SMILES Flexibase

37291553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-on (2E)-2-[2-[(3S)-3-methyl-1-piper…

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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)	3.00	9.29	-14.14	1	4	0	53	370.396	2	↓ MOL2 SDF SMILES Flexibase

37291555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(2R)-2-methyl-1-piperidyl]-2-oxo-ethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-on (2E)-2-[2-[(2R)-2-methyl-1-piper…

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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)	3.09	9.13	-12.85	1	4	0	53	370.396	2	↓ MOL2 SDF SMILES Flexibase

37291556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-on (2E)-2-[2-[(2S)-2-methyl-1-piper…

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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)	3.09	9.13	-13	1	4	0	53	370.396	2	↓ MOL2 SDF SMILES Flexibase

37291586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-2-oxo-ethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiaz (2E)-2-[2-[(3S,5S)-3,5-dimethyl-…

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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)	3.48	10.15	-13.73	1	4	0	53	384.423	2	↓ MOL2 SDF SMILES Flexibase

37291587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiaz (2E)-2-[2-[(3R,5R)-3,5-dimethyl-…

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Activity (Go SEA)

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)	3.48	10.13	-13.44	1	4	0	53	384.423	2	↓ MOL2 SDF SMILES Flexibase

37291588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (2E)-2-[2-[(2R)-2-ethyl-1-piperi…

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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)	3.63	9.73	-12.83	1	4	0	53	384.423	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 557619
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 = 557619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=557619&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": "557619"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

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