ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21548590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	3.18	10.9	-18.11	0	8	0	87	472.563	12	↓ MOL2 SDF SMILES Flexibase

22685057

Analogs

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Popular Name: 2-[(5E)-5-[(3-chlorophenyl)methylene]-3-(3-methylsulfanylpropyl)-4-oxo-thiazolidin-2-ylidene]propane 2-[(5E)-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)	3.35	11.07	-8.38	0	4	0	70	375.906	5	↓ MOL2 SDF SMILES Flexibase

24987126

Analogs

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Popular Name: 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxo-butylidene)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylene]thiazolid 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxo…

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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)	4.72	13.87	-17.08	0	5	0	59	496.595	8	↓ MOL2 SDF SMILES Flexibase

14241043

Analogs

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Popular Name: (2Z)-2-[(5Z)-3-allyl-5-[(4-methoxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]acetonitrile (2Z)-2-[(5Z)-3-allyl-5-[(4-metho…

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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)	2.74	8.14	-11.47	0	4	0	55	298.367	4	↓ MOL2 SDF SMILES Flexibase

14241252

Analogs

40161591

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Popular Name: 2-[(2Z,5E)-5-[(2,4-dichlorophenyl)methylene]-2-(3,3-dimethyl-2-oxo-butylidene)-4-oxo-thiazolidin-3-y 2-[(2Z,5E)-5-[(2,4-dichloropheny…

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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)	3.90	10.29	-15.01	1	5	0	68	441.38	6	↓ MOL2 SDF SMILES Flexibase

14241623

Analogs

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Popular Name: 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxo-butylidene)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylene]thiazolid 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxo…

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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)	3.51	10.35	-16.57	1	5	0	68	440.487	7	↓ MOL2 SDF SMILES Flexibase

68959803

Analogs

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Popular Name: 2-[(5Z)-5-[(3,4-diethoxyphenyl)methylene]-3-(2-methoxyethyl)-4-oxo-thiazolidin-2-ylidene]propanedini 2-[(5Z)-5-[(3,4-diethoxyphenyl)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)	2.28	8.39	-10.82	0	7	0	97	399.472	8	↓ MOL2 SDF SMILES Flexibase

66446923

Analogs

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Popular Name: 2-[(5Z)-3-allyl-5-[(2,3-dimethylphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5Z)-3-allyl-5-[(2,3-dimethyl…

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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)	3.34	9.9	-6.87	0	4	0	70	321.405	3	↓ MOL2 SDF SMILES Flexibase

66446960

Analogs

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Popular Name: (2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-(3-methoxypropyl)-4-oxo-thiazolidin-2-ylidene]-4-me (2E)-2-[(5Z)-5-[(2,3-dimethylphe…

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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)	3.46	10.51	-9.91	0	5	0	72	398.528	7	↓ MOL2 SDF SMILES Flexibase

66446968

Analogs

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Popular Name: (2E)-2-cyano-2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-(2-methoxyethyl)-4-oxo-thiazolidin-2-yliden (2E)-2-cyano-2-[(5Z)-5-[(2,3-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)	2.00	7.04	-11.62	1	6	0	84	371.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.42	-43	0	6	-1	90	370.454	5	↓ MOL2 SDF SMILES Flexibase

66446992

Analogs

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Popular Name: (2E)-2-cyano-2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-(2-methoxyethyl)-4-oxo-thiazolidin-2-yliden (2E)-2-cyano-2-[(5Z)-5-[(2,3-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)	2.68	8.14	-10.53	1	6	0	84	399.516	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.16	-42.53	0	6	-1	90	398.508	6	↓ MOL2 SDF SMILES Flexibase

66446995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-(2-methoxyethyl)-4-oxo-thiazolidin-2-ylidene]-4-met (2E)-2-[(5Z)-5-[(2,3-dimethylphe…

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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	10.85	-9.21	0	5	0	72	384.501	6	↓ MOL2 SDF SMILES Flexibase

66447016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5Z)-5-[(2,3-dimethylphenyl)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)	2.70	8.55	-7.04	0	4	0	70	295.367	1	↓ MOL2 SDF SMILES Flexibase

66447036

Analogs

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Popular Name: (2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]-4-ethyl-3-oxo-h (2E)-2-[(5Z)-5-[(2,3-dimethylphe…

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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)	4.21	11.12	-7.75	0	4	0	63	368.502	5	↓ MOL2 SDF SMILES Flexibase

66447075

Analogs

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Popular Name: (2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]-4-methyl-3-oxo-p (2E)-2-[(5Z)-5-[(2,3-dimethylphe…

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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	10.92	-7.6	0	4	0	63	354.475	4	↓ MOL2 SDF SMILES Flexibase

66447150

Analogs

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Popular Name: 2-[(5Z)-3-[3-(dimethylamino)-2,2-dimethyl-propyl]-5-[(2,3-dimethylphenyl)methylene]-4-oxo-thiazolidi 2-[(5Z)-3-[3-(dimethylamino)-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)	3.89	11.97	-36.54	1	5	1	74	395.552	5	↓ MOL2 SDF SMILES Flexibase

67440176

Analogs

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Popular Name: 2-[(5Z)-3-allyl-5-[[3-chloro-4-(difluoromethoxy)phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]propan 2-[(5Z)-3-allyl-5-[[3-chloro-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)	3.76	8.95	-10.03	0	5	0	79	393.802	5	↓ MOL2 SDF SMILES Flexibase

67440180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[[3-chloro-4-(difluoromethoxy)phenyl]methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]propa 2-[(5Z)-5-[[3-chloro-4-(difluoro…

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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	7.57	-10.28	0	5	0	79	367.764	3	↓ MOL2 SDF SMILES Flexibase

67440183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[[3-chloro-4-(difluoromethoxy)phenyl]methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]propan 2-[(5Z)-5-[[3-chloro-4-(difluoro…

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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	8.36	-9.82	0	5	0	79	381.791	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94433
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 = 94433 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94433&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": "94433"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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