ZINC 12

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ZINC Item

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6729167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-methyl-phenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-propanamide N-(2-bromo-4-methyl-phenyl)-3-[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)	4.27	6.87	-10.61	1	5	0	68	392.278	5	↓ MOL2 SDF SMILES Flexibase

6729170

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-propanamide N-(3-chloro-4-methoxy-phenyl)-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)	3.75	-1.98	-15.42	1	6	0	77	363.826	6	↓ MOL2 SDF SMILES Flexibase

6729173

Analogs

4969552

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-propanamide N-(3,4-dimethoxyphenyl)-3-[3-(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)	2.73	-1.56	-15.25	1	7	0	86	359.407	7	↓ MOL2 SDF SMILES Flexibase

6729176

Analogs

4969548

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Popular Name: N-(2-fluorophenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-propanamide N-(2-fluorophenyl)-3-[3-(2-thien…

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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)	3.20	-1.11	-10.9	1	5	0	68	317.345	5	↓ MOL2 SDF SMILES Flexibase

52927027

Analogs

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Popular Name: 3-[3-(4-bromo-2-thienyl)-1,2,4-oxadiazol-5-yl]-N-phenyl-propanamide 3-[3-(4-bromo-2-thienyl)-1,2,4-o…

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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	6.07	-11.46	1	5	0	68	378.251	5	↓ MOL2 SDF SMILES Flexibase

52927114

Analogs

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Popular Name: 3-[3-(4-bromo-2-thienyl)-1,2,4-oxadiazol-5-yl]-N-(m-tolyl)propanamide 3-[3-(4-bromo-2-thienyl)-1,2,4-o…

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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)	4.25	6.74	-11.46	1	5	0	68	392.278	5	↓ MOL2 SDF SMILES Flexibase

52927398

Analogs

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Popular Name: 3-[3-(4-bromo-2-thienyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)propanamide 3-[3-(4-bromo-2-thienyl)-1,2,4-o…

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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)	3.98	6.13	-12.26	1	5	0	68	396.241	5	↓ MOL2 SDF SMILES Flexibase

52927510

Analogs

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Popular Name: 3-[3-(4-bromo-2-thienyl)-1,2,4-oxadiazol-5-yl]-N-(p-tolyl)propanamide 3-[3-(4-bromo-2-thienyl)-1,2,4-o…

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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)	4.27	6.74	-11.48	1	5	0	68	392.278	5	↓ MOL2 SDF SMILES Flexibase

52927684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-bromo-2-thienyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluorophenyl)propanamide 3-[3-(4-bromo-2-thienyl)-1,2,4-o…

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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)	3.96	6.13	-11.23	1	5	0	68	396.241	5	↓ MOL2 SDF SMILES Flexibase

52929496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-bromo-2-thienyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophenyl)propanamide 3-[3-(4-bromo-2-thienyl)-1,2,4-o…

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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)	3.94	6.2	-10.46	1	5	0	68	396.241	5	↓ MOL2 SDF SMILES Flexibase

20894259

Analogs

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Popular Name: ethyl 4-(3-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)propanamido)benzoate ethyl 4-(3-(3-(thiophen-2-yl)-1,…

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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	7.18	-16.65	1	7	0	94	371.418	8	↓ MOL2 SDF SMILES Flexibase

20894261

Analogs

21601384

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-3-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)propanamide N-(4-acetamidophenyl)-3-(3-(thio…

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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)	2.30	4.5	-19.9	2	7	0	97	356.407	6	↓ MOL2 SDF SMILES Flexibase

20894264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)-N-(2-(trifluoromethyl)phenyl)propanamide 3-(3-(thiophen-2-yl)-1,2,4-oxadi…

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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)	3.93	6.88	-10.98	1	5	0	68	367.352	6	↓ MOL2 SDF SMILES Flexibase

20894266

Analogs

21586938
21587658
21589797

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)-N-(3-(trifluoromethyl)phenyl)propanamide 3-(3-(thiophen-2-yl)-1,2,4-oxadi…

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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)	3.96	6.62	-12.99	1	5	0	68	367.352	6	↓ MOL2 SDF SMILES Flexibase

20894269

Analogs

21586938
21587658

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-5-(trifluoromethyl)phenyl)-3-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)propanamide N-(2-chloro-5-(trifluoromethyl)p…

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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)	4.59	7.26	-12.38	1	5	0	68	401.797	6	↓ MOL2 SDF SMILES Flexibase

20894272

Analogs

21586938
21587658
21589024
7756249

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-3-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)propanamide N-(3,5-dimethylphenyl)-3-(3-(thi…

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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)	3.91	6.95	-13.48	1	5	0	68	327.409	5	↓ MOL2 SDF SMILES Flexibase

13012153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(butylsulfamoyl)phenyl]-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-[3-(butylsulfamoyl)phenyl]-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)	3.57	4.21	-20.46	2	8	0	114	434.543	10	↓ MOL2 SDF SMILES Flexibase

36873746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-fluoro-phenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-(3-chloro-2-fluoro-phenyl)-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)	3.83	6.08	-11.39	1	5	0	68	351.79	5	↓ MOL2 SDF SMILES Flexibase

14236008

Analogs

58093963
428805

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-isopropylphenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-(2-isopropylphenyl)-3-[3-(2-th…

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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)	4.07	7.81	-11.31	1	5	0	68	341.436	6	↓ MOL2 SDF SMILES Flexibase

14239997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-3-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)propanamide N-(2,5-dimethoxyphenyl)-3-(3-(th…

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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)	3.13	4.36	-14.02	1	7	0	86	359.407	7	↓ MOL2 SDF SMILES Flexibase

14247494

Analogs

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Popular Name: N-(2-methoxy-5-nitro-phenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-(2-methoxy-5-nitro-phenyl)-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)	3.03	5.75	-17.31	1	9	0	123	374.378	7	↓ MOL2 SDF SMILES Flexibase

14247502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxy-5-methyl-phenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-(2-methoxy-5-methyl-phenyl)-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)	3.52	5.76	-11.82	1	6	0	77	343.408	6	↓ MOL2 SDF SMILES Flexibase

14251613

Analogs

21601384

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methylsulfanylphenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-(3-methylsulfanylphenyl)-3-[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)	3.49	6.67	-12.11	1	5	0	68	345.449	6	↓ MOL2 SDF SMILES Flexibase

69738187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-hydroxy-phenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-(3-chloro-2-hydroxy-phenyl)-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)	3.45	3.29	-12.13	2	6	0	88	349.799	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	4.06	-42.77	1	6	-1	91	348.791	5	↓ MOL2 SDF SMILES Flexibase

55618035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethoxy-4-methyl-phenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-(2-ethoxy-4-methyl-phenyl)-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)	3.89	6.48	-11.92	1	6	0	77	357.435	7	↓ MOL2 SDF SMILES Flexibase

66961119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluoro-5-nitro-phenyl)-3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]propanamide N-(2,4-difluoro-5-nitro-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)	3.23	6.3	-15.8	1	8	0	114	380.332	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4051
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 = 4051 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4051&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": "4051"        

    });
</script>

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