ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36129170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methylene]-2,4-dioxo-thiazolidin-3 N-(2-fluorophenyl)-2-[(5Z)-5-[(4…

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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	6.47	-20.24	2	10	0	143	447.4	6	↓ MOL2 SDF SMILES Flexibase

36144289

Analogs

47152459
12462241

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(4-hydroxy-3-nitro-phenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]-N-(m-tolyl)acetamide 2-[(5Z)-5-[(4-hydroxy-3-nitro-ph…

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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)	2.45	7.23	-18.57	2	9	0	134	413.411	5	↓ MOL2 SDF SMILES Flexibase

14009005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(4-ethylphenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]-N-(p-tolyl)acetamide 2-[(5Z)-5-[(4-ethylphenyl)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)	3.72	9.89	-14.18	1	5	0	68	380.469	5	↓ MOL2 SDF SMILES Flexibase

14009008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(2-ethoxyphenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]-N-(p-tolyl)acetamide 2-[(5Z)-5-[(2-ethoxyphenyl)methy…

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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)	3.19	8.78	-15.05	1	6	0	77	396.468	6	↓ MOL2 SDF SMILES Flexibase

14009023

Analogs

1166054

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(3-ethoxy-2-hydroxy-phenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]-N-(p-tolyl)acetamide 2-[(5Z)-5-[(3-ethoxy-2-hydroxy-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)	2.72	6.66	-16.76	2	7	0	98	412.467	6	↓ MOL2 SDF SMILES Flexibase

14009026

Analogs

8722206

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]-N-(p-tolyl)acetami 2-[(5Z)-5-[(4-hydroxy-3,5-dimeth…

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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	5.6	-18.32	2	8	0	107	428.466	6	↓ MOL2 SDF SMILES Flexibase

14009038

Analogs

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Popular Name: 2-[5-(3-ethoxy-4-hydroxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide 2-[5-(3-ethoxy-4-hydroxybenzylid…

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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	6.64	-17.43	2	7	0	98	412.467	6	↓ MOL2 SDF SMILES Flexibase

14009044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2,4-diethoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide 2-[5-(2,4-diethoxybenzylidene)-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)	3.60	9.03	-14.48	1	7	0	87	440.521	8	↓ MOL2 SDF SMILES Flexibase

14009052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2-hydroxy-3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide 2-[5-(2-hydroxy-3-methoxybenzyli…

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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)	2.35	6	-15.36	2	7	0	98	398.44	5	↓ MOL2 SDF SMILES Flexibase

14009058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3-chloro-5-ethoxy-4-hydroxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide 2-[5-(3-chloro-5-ethoxy-4-hydrox…

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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)	3.35	7.16	-16.01	2	7	0	98	446.912	6	↓ MOL2 SDF SMILES Flexibase

14009068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3,4-diethoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide 2-[5-(3,4-diethoxybenzylidene)-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)	3.20	9.62	-17.73	1	7	0	87	440.521	8	↓ MOL2 SDF SMILES Flexibase

14009078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{5-[4-(diethylamino)benzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}-N-(4-methylphenyl)acetamide 2-{5-[4-(diethylamino)benzyliden…

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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)	3.66	10.78	-15.01	1	6	0	71	423.538	7	↓ MOL2 SDF SMILES Flexibase

14011339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-ethoxy-3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide 2-[5-(4-ethoxy-3-methoxybenzylid…

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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)	2.83	8.7	-17.85	1	7	0	87	426.494	7	↓ MOL2 SDF SMILES Flexibase

2783207

Analogs

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Popular Name: [4-({2,4-dioxo-3-[2-oxo-2-(4-toluidino)ethyl]-1,3-thiazolidin-5-ylidene}methyl)-2-iodophenoxy]acetic acid [4-({2,4-dioxo-3-[2-oxo-2-(4-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)	3.12	-0.66	-55.48	1	1	-1	117	551.338	8	↓ MOL2 SDF SMILES Flexibase

2783343

Analogs

13881030

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{5-[4-(allyloxy)-2-bromo-5-methoxybenzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}-N-(4-methylphenyl)acetamide 2-{5-[4-(allyloxy)-2-bromo-5-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)	3.83	0.46	-14.74	1	1	0	86	517.401	7	↓ MOL2 SDF SMILES Flexibase

2789029

Analogs

5751725

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{2,4-dioxo-5-[4-(2-propynyloxy)benzylidene]-1,3-thiazolidin-3-yl}-N-(4-methylphenyl)acetamide 2-{2,4-dioxo-5-[4-(2-propynyloxy…

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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	1.53	-16.84	1	6	0	77	406.463	6	↓ MOL2 SDF SMILES Flexibase

2805924

Analogs

12447823

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3-allyl-4-hydroxy-5-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide 2-[5-(3-allyl-4-hydroxy-5-methox…

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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)	3.12	-0.17	-16.95	0	2	0	97	438.505	7	↓ MOL2 SDF SMILES Flexibase

2805957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5E)-5-(3-ethoxy-4-propargyloxy-benzylidene)-2,4-diketo-thiazolidin-3-yl]-N-(p-tolyl)acetamide 2-[(5E)-5-(3-ethoxy-4-propargylo…

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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)	2.99	1.64	-19.48	1	7	0	86	450.516	8	↓ MOL2 SDF SMILES Flexibase

2806028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-bromo-4-[(Z)-[2,4-diketo-3-[2-keto-2-(p-toluidino)ethyl]thiazolidin-5-ylidene]methyl]phenoxy]ac 2-[2-bromo-4-[(Z)-[2,4-diketo-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)	2.84	9.94	-55.14	1	8	-1	118	504.338	7	↓ MOL2 SDF SMILES Flexibase

66128404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(3-chlorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]-N-phenyl-acetamide 2-[(5Z)-5-[(3-chlorophenyl)methy…

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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)	3.01	8.29	-15.77	1	5	0	68	372.833	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 63010
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 = 63010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63010&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": "63010"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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