ZINC 12

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ZINC Item

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22712588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (2R)-2-(2,3-dihydro-1,4-benzodio…

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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)	3.47	8.29	-15.1	1	4	0	48	361.438	5	↓ MOL2 SDF SMILES Flexibase

22712592

Analogs

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Popular Name: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (2R)-2-(2,3-dihydro-1,4-benzodio…

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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)	3.47	8.29	-15.05	1	4	0	48	361.438	5	↓ MOL2 SDF SMILES Flexibase

22712596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (2S)-2-(2,3-dihydro-1,4-benzodio…

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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)	3.47	8.54	-13.33	1	4	0	48	361.438	5	↓ MOL2 SDF SMILES Flexibase

22712600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (2S)-2-(2,3-dihydro-1,4-benzodio…

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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)	3.47	8.28	-15.1	1	4	0	48	361.438	5	↓ MOL2 SDF SMILES Flexibase

13256676

Analogs

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Popular Name: (3R)-3-(4-chlorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]propanoic (3R)-3-(4-chlorophenyl)-3-[[2-(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)	1.86	7.79	-57.85	1	6	-1	88	406.867	7	↓ MOL2 SDF SMILES Flexibase

13256677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[2-(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)	1.86	8.49	-52.07	1	6	-1	88	406.867	7	↓ MOL2 SDF SMILES Flexibase

13257052

Analogs

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Popular Name: (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic (3R)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	0.83	6.48	-63.41	1	8	-1	106	432.474	9	↓ MOL2 SDF SMILES Flexibase

13257053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic (3S)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	0.83	7.16	-56.59	1	8	-1	106	432.474	9	↓ MOL2 SDF SMILES Flexibase

22743607

Analogs

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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide 2-(2,3-dihydro-1,4-benzodioxin-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)	3.37	7.59	-16.95	1	5	0	57	413.417	8	↓ MOL2 SDF SMILES Flexibase

13257599

Analogs

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Popular Name: (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)propanoic (3R)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	1.35	7.33	-57.98	1	6	-1	88	390.412	7	↓ MOL2 SDF SMILES Flexibase

13257600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)propanoic (3S)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	1.35	8.03	-52.14	1	6	-1	88	390.412	7	↓ MOL2 SDF SMILES Flexibase

13257995

Analogs

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Popular Name: (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-(p-tolyl)propanoic (3R)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	1.63	7.94	-60.97	1	6	-1	88	386.449	7	↓ MOL2 SDF SMILES Flexibase

13257996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-(p-tolyl)propanoic (3S)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	1.63	8.64	-54.56	1	6	-1	88	386.449	7	↓ MOL2 SDF SMILES Flexibase

13258955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-chlorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]propanoic (3R)-3-(2-chlorophenyl)-3-[[2-(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)	1.81	8.66	-56.06	1	6	-1	88	406.867	7	↓ MOL2 SDF SMILES Flexibase

13258956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]propanoic (3S)-3-(2-chlorophenyl)-3-[[2-(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)	1.81	8.64	-56.99	1	6	-1	88	406.867	7	↓ MOL2 SDF SMILES Flexibase

13427064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-(4-methoxyphenyl)propanoic (3R)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	1.24	6.56	-61.59	1	7	-1	97	402.448	8	↓ MOL2 SDF SMILES Flexibase

13427065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-(4-methoxyphenyl)propanoic (3S)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	1.24	7.25	-54.84	1	7	-1	97	402.448	8	↓ MOL2 SDF SMILES Flexibase

13427674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-phenyl-propanoic (3R)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	1.18	7.26	-60.63	1	6	-1	88	372.422	7	↓ MOL2 SDF SMILES Flexibase

13427675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-phenyl-propanoic (3S)-3-[[2-(2,3-dihydro-1,4-benz…

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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)	1.18	7.97	-54.5	1	6	-1	88	372.422	7	↓ MOL2 SDF SMILES Flexibase

13429245

Analogs

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Popular Name: 3-[benzyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]propanoic 3-[benzyl-[2-(2,3-dihydro-1,4-be…

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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)	2.15	9.72	-46.83	0	6	-1	79	386.449	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 51523
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 = 51523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=51523&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": "51523"        

    });
</script>

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Structural Results Found: (before additional filtering)

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