ZINC 12

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ZINC Item

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13012279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(Z)-[2-(5-ethyl-4-methyl-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]phenyl]acetamide N-[4-[(Z)-[2-(5-ethyl-4-methyl-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)	3.49	8.82	-13.32	1	5	0	72	354.431	4	↓ MOL2 SDF SMILES Flexibase

54425736

Analogs

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Popular Name: (4Z)-2-(5-bromo-2-thienyl)-4-[(3-nitrophenyl)methylene]oxazol-5-one (4Z)-2-(5-bromo-2-thienyl)-4-[(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)	3.96	8.64	-11.05	0	6	0	89	379.191	3	↓ MOL2 SDF SMILES Flexibase

54425738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-2-(5-bromo-2-thienyl)-4-[(3-nitrophenyl)methylene]oxazol-5-one (4E)-2-(5-bromo-2-thienyl)-4-[(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)	3.96	7.42	-9.61	0	6	0	89	379.191	3	↓ MOL2 SDF SMILES Flexibase

54425741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-[2-(5-bromo-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]phenyl] [4-[(Z)-[2-(5-bromo-2-thienyl)-5…

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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)	3.58	9.69	-11.38	0	5	0	69	392.23	4	↓ MOL2 SDF SMILES Flexibase

54425742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(E)-[2-(5-bromo-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]phenyl] [4-[(E)-[2-(5-bromo-2-thienyl)-5…

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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)	3.58	8.45	-11.97	0	5	0	69	392.23	4	↓ MOL2 SDF SMILES Flexibase

54425744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(Z)-[2-(5-bromo-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]phenyl]acetamide N-[4-[(Z)-[2-(5-bromo-2-thienyl)…

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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)	3.25	7.36	-13.94	1	5	0	72	391.246	3	↓ MOL2 SDF SMILES Flexibase

54425745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(E)-[2-(5-bromo-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]phenyl]acetamide N-[4-[(E)-[2-(5-bromo-2-thienyl)…

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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)	3.25	6.11	-12.02	1	5	0	72	391.246	3	↓ MOL2 SDF SMILES Flexibase

54425759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-2-(5-bromo-2-thienyl)-4-[(2,3-dimethoxyphenyl)methylene]oxazol-5-one (4Z)-2-(5-bromo-2-thienyl)-4-[(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)	3.85	7.77	-8.12	0	5	0	62	394.246	4	↓ MOL2 SDF SMILES Flexibase

54425760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-2-(5-bromo-2-thienyl)-4-[(2,3-dimethoxyphenyl)methylene]oxazol-5-one (4E)-2-(5-bromo-2-thienyl)-4-[(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)	3.85	6.5	-8.21	0	5	0	62	394.246	4	↓ MOL2 SDF SMILES Flexibase

54425787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-2-(5-bromo-2-thienyl)-4-[(3,4-dimethoxyphenyl)methylene]oxazol-5-one (4Z)-2-(5-bromo-2-thienyl)-4-[(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)	3.68	7.66	-9.42	0	5	0	62	394.246	4	↓ MOL2 SDF SMILES Flexibase

54425788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-2-(5-bromo-2-thienyl)-4-[(3,4-dimethoxyphenyl)methylene]oxazol-5-one (4E)-2-(5-bromo-2-thienyl)-4-[(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)	3.68	6.41	-9.49	0	5	0	62	394.246	4	↓ MOL2 SDF SMILES Flexibase

54426183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(E)-[2-(5-bromo-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]phenoxy]acetonitrile 2-[4-[(E)-[2-(5-bromo-2-thienyl)…

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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)	3.87	7.21	-15.16	0	5	0	76	389.23	4	↓ MOL2 SDF SMILES Flexibase

54426450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(Z)-[2-(5-bromo-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]benzonitrile 3-[(Z)-[2-(5-bromo-2-thienyl)-5-…

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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)	3.76	8.83	-10.97	0	4	0	67	359.204	2	↓ MOL2 SDF SMILES Flexibase

54426452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(E)-[2-(5-bromo-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]benzonitrile 3-[(E)-[2-(5-bromo-2-thienyl)-5-…

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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)	3.76	7.58	-12.6	0	4	0	67	359.204	2	↓ MOL2 SDF SMILES Flexibase

57991312

Analogs

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Popular Name: N-[3-[(E)-[2-(5-ethyl-4-methyl-2-thienyl)-5-oxo-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoro-acet N-[3-[(E)-[2-(5-ethyl-4-methyl-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)	4.35	7.96	-10.61	1	5	0	72	408.401	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	6.26	-41.34	0	5	-1	79	407.393	5	↓ MOL2 SDF SMILES Flexibase

2092548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-bromo-2-methoxybenzylidene)-2-(2-thienyl)-1,3-oxazol-5(4H)-one 4-(5-bromo-2-methoxybenzylidene)…

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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	0.15	-9.04	0	4	0	52	364.22	3	↓ MOL2 SDF SMILES Flexibase

2092952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-chloro-5-ethoxy-4-propoxybenzylidene)-2-(2-thienyl)-1,3-oxazol-5(4H)-one 4-(3-chloro-5-ethoxy-4-propoxybe…

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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)	4.80	0.1	-11.18	0	5	0	61	391.876	7	↓ MOL2 SDF SMILES Flexibase

2092954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-(3-chloro-5-ethoxy-4-propoxy-benzylidene)-2-(2-thienyl)-2-oxazolin-5-one (4Z)-4-(3-chloro-5-ethoxy-4-prop…

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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)	4.80	1.32	-9.91	0	5	0	61	391.876	7	↓ MOL2 SDF SMILES Flexibase

2092965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-chloro-5-methoxy-4-propoxybenzylidene)-2-(2-thienyl)-1,3-oxazol-5(4H)-one 4-(3-chloro-5-methoxy-4-propoxyb…

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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)	4.42	0.09	-11.42	0	5	0	61	377.849	6	↓ MOL2 SDF SMILES Flexibase

2092968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-(3-chloro-5-methoxy-4-propoxy-benzylidene)-2-(2-thienyl)-2-oxazolin-5-one (4Z)-4-(3-chloro-5-methoxy-4-pro…

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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)	4.42	1.31	-10.15	0	5	0	61	377.849	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 112380
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 = 112380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=112380&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": "112380"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results