ZINC 12

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49403812

Analogs

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Popular Name: N-(4-ethylphenyl)-2-(6-isobutyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(4-ethylphenyl)-2-(6-isobutyl-…

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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)	3.78	8.41	-19.46	1	7	0	86	386.477	6	↓ MOL2 SDF SMILES Flexibase

49403815

Analogs

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Popular Name: 2-(6-isobutyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)-N-(p-tolyl)acetamide 2-(6-isobutyl-5,7-dioxo-isothiaz…

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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	7.43	-19.53	1	7	0	86	372.45	5	↓ MOL2 SDF SMILES Flexibase

49403830

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-2-(6-isobutyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,4-dimethoxyphenyl)-2-(6-iso…

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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)	2.90	5.68	-19.15	1	9	0	104	418.475	7	↓ MOL2 SDF SMILES Flexibase

49403840

Analogs

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Popular Name: methyl 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)	2.92	7.4	-18.78	1	9	0	112	402.432	7	↓ MOL2 SDF SMILES Flexibase

49403846

Analogs

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Popular Name: 2-(6-ethyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]acetamide 2-(6-ethyl-5,7-dioxo-isothiazolo…

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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	6.93	-18.07	1	7	0	86	398.366	5	↓ MOL2 SDF SMILES Flexibase

49403853

Analogs

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Popular Name: N-(2-chlorophenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2-chlorophenyl)-2-(6-isopropy…

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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)	3.11	6.92	-17.21	1	7	0	86	378.841	4	↓ MOL2 SDF SMILES Flexibase

49403856

Analogs

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Popular Name: 2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)-N-(m-tolyl)acetamide 2-(6-isopropyl-5,7-dioxo-isothia…

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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)	2.90	6.95	-19.47	1	7	0	86	358.423	4	↓ MOL2 SDF SMILES Flexibase

49403859

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(5-chloro-2-methoxy-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)	3.14	6.21	-20.13	1	8	0	95	408.867	5	↓ MOL2 SDF SMILES Flexibase

49403862

Analogs

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Popular Name: N-(4-bromophenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(4-bromophenyl)-2-(6-isopropyl…

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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	6.91	-20.46	1	7	0	86	423.292	4	↓ MOL2 SDF SMILES Flexibase

49403865

Analogs

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Popular Name: N-(3-fluoro-4-methyl-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(3-fluoro-4-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)	3.02	6.99	-19.41	1	7	0	86	376.413	4	↓ MOL2 SDF SMILES Flexibase

49403868

Analogs

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Popular Name: 2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide 2-(6-isopropyl-5,7-dioxo-isothia…

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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	7.31	-23.72	1	7	0	86	390.49	5	↓ MOL2 SDF SMILES Flexibase

49403871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(3,4-dimethoxyphenyl)-2-(6-iso…

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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	5.49	-23.09	1	9	0	104	404.448	6	↓ MOL2 SDF SMILES Flexibase

49403874

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(3-chloro-4-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)	3.53	7.37	-18.99	1	7	0	86	392.868	4	↓ MOL2 SDF SMILES Flexibase

49403880

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(4-bromo-2-fluoro-phenyl)-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)	3.38	7.01	-16.62	1	7	0	86	441.282	4	↓ MOL2 SDF SMILES Flexibase

49403889

Analogs

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Popular Name: methyl 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)	2.65	6.94	-25.52	1	9	0	112	402.432	6	↓ MOL2 SDF SMILES Flexibase

49403895

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,3-dimethylphenyl)-2-(6-isop…

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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)	3.28	7.68	-19.66	1	7	0	86	372.45	4	↓ MOL2 SDF SMILES Flexibase

49403901

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,5-dimethoxyphenyl)-2-(6-iso…

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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)	2.52	4.98	-22.07	1	9	0	104	404.448	6	↓ MOL2 SDF SMILES Flexibase

49403904

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(3-chloro-4-methoxy-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)	3.14	6.13	-24.87	1	8	0	95	408.867	5	↓ MOL2 SDF SMILES Flexibase

49403907

Analogs

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Popular Name: methyl 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)	2.78	7.22	-18.39	1	9	0	112	402.432	6	↓ MOL2 SDF SMILES Flexibase

49403910

Analogs

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Popular Name: N-(5-chloro-2-methyl-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)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)	3.53	7.69	-22.09	1	7	0	86	392.868	4	↓ MOL2 SDF SMILES Flexibase

49403913

Analogs

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Popular Name: N-(2,4-dimethylphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,4-dimethylphenyl)-2-(6-isop…

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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)	3.30	7.84	-20.44	1	7	0	86	372.45	4	↓ MOL2 SDF SMILES Flexibase

49403916

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,6-dimethylphenyl)-2-(6-isop…

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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)	2.34	7.8	-19.68	1	7	0	86	372.45	4	↓ MOL2 SDF SMILES Flexibase

49403918

Analogs

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Popular Name: N-(2-ethoxyphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2-ethoxyphenyl)-2-(6-isopropy…

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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)	2.86	6.64	-18.69	1	8	0	95	388.449	6	↓ MOL2 SDF SMILES Flexibase

49403921

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2-ethyl-6-methyl-phenyl)-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)	2.81	8.77	-19.73	1	7	0	86	386.477	5	↓ MOL2 SDF SMILES Flexibase

49403924

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,4-dimethoxyphenyl)-2-(6-iso…

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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)	2.52	4.98	-19.23	1	9	0	104	404.448	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 563160
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 = 563160 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=563160&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": "563160"        

    });
</script>

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