ZINC 12

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ZINC Item

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11997686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-methoxyphenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide N-[2-(2-methoxyphenyl)ethyl]-2-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)	2.13	-7.55	-27.24	1	8	0	110	438.527	7	↓ MOL2 SDF SMILES Flexibase

11997707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide N-[2-(2,5-dimethoxyphenyl)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)	2.16	-7.56	-27.85	1	9	0	119	468.553	8	↓ MOL2 SDF SMILES Flexibase

11997749

Analogs

11997752
11997798
11997801
11997811
11997813

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-phenyl-ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfona N-[(2R)-2-dimethylamino-2-phenyl…

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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)	1.93	-6.77	-56.27	2	8	1	105	452.578	7	↓ MOL2 SDF SMILES Flexibase

11997752

Analogs

11997798
11997801
11997811
11997813
11997749

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-phenyl-ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfona N-[(2S)-2-dimethylamino-2-phenyl…

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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)	1.93	-6.6	-59.7	2	8	1	105	452.578	7	↓ MOL2 SDF SMILES Flexibase

11997784

Analogs

11997789

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-(4-methoxyphenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benz N-[(2S)-2-dimethylamino-2-(4-met…

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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)	1.98	-6.7	-62.63	2	9	1	114	482.604	8	↓ MOL2 SDF SMILES Flexibase

11997789

Analogs

11997784

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(4-methoxyphenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benz N-[(2R)-2-dimethylamino-2-(4-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)	1.98	-6.3	-60.17	2	9	1	114	482.604	8	↓ MOL2 SDF SMILES Flexibase

11997792

Analogs

11997795

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-chlorophenyl)-2-dimethylamino-ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benz N-[(2R)-2-(4-chlorophenyl)-2-dim…

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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)	2.60	-6.4	-60.94	2	8	1	105	487.023	7	↓ MOL2 SDF SMILES Flexibase

11997795

Analogs

11997792

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-chlorophenyl)-2-dimethylamino-ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benz N-[(2S)-2-(4-chlorophenyl)-2-dim…

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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)	2.60	-6.9	-64.9	2	8	1	105	487.023	7	↓ MOL2 SDF SMILES Flexibase

11997798

Analogs

11997801
11997811
11997813
11997749
11997752

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzen N-[(2S)-2-dimethylamino-2-(4-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)	2.84	-6.25	-61	2	8	1	105	480.632	8	↓ MOL2 SDF SMILES Flexibase

11997801

Analogs

11997811
11997813
11997749
11997752

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzen N-[(2R)-2-dimethylamino-2-(4-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)	2.84	-5.77	-56.79	2	8	1	105	480.632	8	↓ MOL2 SDF SMILES Flexibase

11997811

Analogs

11997813
11997749
11997752

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(p-tolyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfo N-[(2R)-2-dimethylamino-2-(p-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)	2.37	-6	-57.05	2	8	1	105	466.605	7	↓ MOL2 SDF SMILES Flexibase

11997813

Analogs

11997749
11997752

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-(p-tolyl)ethyl]-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfo N-[(2S)-2-dimethylamino-2-(p-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)	2.37	-6.27	-59.87	2	8	1	105	466.605	7	↓ MOL2 SDF SMILES Flexibase

11997833

Analogs

16695883

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[2-(2-methoxyphenyl)ethyl]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide 2-methoxy-N-[2-(2-methoxyphenyl)…

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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)	1.73	-7.73	-27.21	1	9	0	119	454.526	8	↓ MOL2 SDF SMILES Flexibase

11997836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide N-[2-(3,4-dimethoxyphenyl)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)	1.37	-7.48	-29.34	1	10	0	128	484.552	9	↓ MOL2 SDF SMILES Flexibase

11997847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide N-[2-(2,5-dimethoxyphenyl)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)	1.77	-7.73	-27.96	1	10	0	128	484.552	9	↓ MOL2 SDF SMILES Flexibase

11997900

Analogs

11997901
11997944
11997947
11904188
11904190

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-phenyl-ethyl]-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfon N-[(2S)-2-dimethylamino-2-phenyl…

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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)	1.53	-6.66	-63.43	2	9	1	114	468.577	8	↓ MOL2 SDF SMILES Flexibase

11997901

Analogs

11997944
11997947
11997900
11904188

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-phenyl-ethyl]-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfon N-[(2R)-2-dimethylamino-2-phenyl…

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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)	1.53	-6.94	-54.81	2	9	1	114	468.577	8	↓ MOL2 SDF SMILES Flexibase

11997944

Analogs

11997947
11997900
11997901

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-(4-methoxyphenyl)ethyl]-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)ben N-[(2S)-2-dimethylamino-2-(4-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)	1.59	-6.64	-66.96	2	10	1	124	498.603	9	↓ MOL2 SDF SMILES Flexibase

11997947

Analogs

11997900
11997901

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(4-methoxyphenyl)ethyl]-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)ben N-[(2R)-2-dimethylamino-2-(4-met…

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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)	1.59	-6.38	-57.91	2	10	1	124	498.603	9	↓ MOL2 SDF SMILES Flexibase

13683282

Analogs

13735585

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[2-(2-methoxyphenyl)ethyl]-5-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesul 2-methoxy-N-[2-(2-methoxyphenyl)…

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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)	2.21	2.92	-25.87	1	9	0	119	468.553	8	↓ MOL2 SDF SMILES Flexibase

13683288

Analogs

13735585

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[2-(2-methoxyphenyl)ethyl]-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesul 2-methoxy-N-[2-(2-methoxyphenyl)…

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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)	2.21	2.89	-25.77	1	9	0	119	468.553	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68539
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 = 68539 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68539&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": "68539"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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