ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

53297914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(3-cyanophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]meth 4-[[4-[(Z)-[3-[(3-cyanophenyl)me…

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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)	4.03	13.32	-59.8	0	8	-1	121	499.524	8	↓ MOL2 SDF SMILES Flexibase

53297994

Analogs

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Popular Name: 4-[[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]met 4-[[4-[(Z)-[3-[(4-chlorophenyl)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)	4.97	13.46	-56.02	0	7	-1	98	508.959	8	↓ MOL2 SDF SMILES Flexibase

53297996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(3-chlorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]met 4-[[4-[(Z)-[3-[(3-chlorophenyl)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)	4.95	13.45	-56.96	0	7	-1	98	508.959	8	↓ MOL2 SDF SMILES Flexibase

53298032

Analogs

8438953

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-(3-benzyl-2,4-dioxo-thiazolidin-5-ylidene)methyl]-2-methoxy-phenoxy]methyl]benzoic 4-[[4-[(Z)-(3-benzyl-2,4-dioxo-t…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ENPP2-1-E	Autotaxin (cluster #1 Of 2), Eukaryotic	Eukaryotes	2900	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ENPP2_HUMAN	Q13822	Autotaxin, Human	248	0.27	Binding ≤ 1μM
ENPP2_HUMAN	Q13822	Autotaxin, Human	248	0.27	Binding ≤ 10μM

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)	4.30	12.94	-56.67	0	7	-1	98	474.514	8	↓ MOL2 SDF SMILES Flexibase

53298036

Analogs

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Popular Name: 4-[[2-methoxy-4-[(Z)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]methy 4-[[2-methoxy-4-[(Z)-[3-[(4-nitr…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ENPP2-1-E	Autotaxin (cluster #1 Of 2), Eukaryotic	Eukaryotes	442	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ENPP2_HUMAN	Q13822	Autotaxin, Human	442	0.24	Binding ≤ 1μM
ENPP2_HUMAN	Q13822	Autotaxin, Human	442	0.24	Binding ≤ 10μM

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)	4.26	13.65	-58.9	0	10	-1	143	519.511	9	↓ MOL2 SDF SMILES Flexibase

53298259

Analogs

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Popular Name: 4-[[4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]met 4-[[4-[(Z)-[3-[(3-fluorophenyl)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)	4.44	13.01	-57.61	0	7	-1	98	492.504	8	↓ MOL2 SDF SMILES Flexibase

53298284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]meth 4-[[4-[(Z)-[3-[(2-cyanophenyl)me…

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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)	4.00	13.68	-60.13	0	8	-1	121	499.524	8	↓ MOL2 SDF SMILES Flexibase

53298344

Analogs

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Popular Name: 4-[[2-methoxy-4-[(Z)-[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phe 4-[[2-methoxy-4-[(Z)-[3-[(3-meth…

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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)	4.44	13.57	-61.72	0	9	-1	124	532.55	10	↓ MOL2 SDF SMILES Flexibase

53298462

Analogs

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Popular Name: 4-[[2-methoxy-4-[(Z)-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]met 4-[[2-methoxy-4-[(Z)-[3-[(3-meth…

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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)	4.33	12.24	-58.76	0	8	-1	107	504.54	9	↓ MOL2 SDF SMILES Flexibase

53298656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]thiazolidin-5-ylidene]methyl]-2-methoxy-p 4-[[4-[(Z)-[2,4-dioxo-3-[[4-(tri…

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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)	5.19	13.94	-56.5	0	7	-1	98	542.511	9	↓ MOL2 SDF SMILES Flexibase

53298671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]met 4-[[4-[(Z)-[3-[(2-chlorophenyl)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)	4.93	13.26	-57.25	0	7	-1	98	508.959	8	↓ MOL2 SDF SMILES Flexibase

53312464

Analogs

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Popular Name: 4-[[4-[(Z)-[3-[(4-tert-butylphenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy 4-[[4-[(Z)-[3-[(4-tert-butylphen…

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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)	6.00	15.26	-56.25	0	7	-1	98	530.622	9	↓ MOL2 SDF SMILES Flexibase

53312757

Analogs

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Popular Name: 4-[[2-methoxy-4-[(Z)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]methy 4-[[2-methoxy-4-[(Z)-[3-[(2-nitr…

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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	13.92	-61.54	0	10	-1	143	519.511	9	↓ MOL2 SDF SMILES Flexibase

53313568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[(Z)-[2,4-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]thiazolidin-5-ylidene]methyl]-2-methoxy 4-[[4-[(Z)-[2,4-dioxo-3-[(2,3,4,…

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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)	4.83	13.16	-56.27	0	7	-1	98	564.464	8	↓ MOL2 SDF SMILES Flexibase

53313896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-benzyloxyphenyl)methylene]-3-[(4-nitrophenyl)methyl]thiazolidine-2,4-dione (5Z)-5-[(4-benzyloxyphenyl)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)	4.76	13.15	-10.99	0	7	0	94	446.484	7	↓ MOL2 SDF SMILES Flexibase

53314340

Analogs

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Popular Name: 4-[[4-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]meth 4-[[4-[(Z)-[3-[(4-bromophenyl)me…

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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)	5.11	13.56	-56	0	7	-1	98	553.41	8	↓ MOL2 SDF SMILES Flexibase

2080377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-{2-bromo-4-[(2-fluorobenzyl)oxy]-5-methoxybenzylidene}-3-{3-nitrobenzyl}-1,3-thiazolidine-2,4-dione 5-{2-bromo-4-[(2-fluorobenzyl)ox…

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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)	5.17	2	-12.88	0	8	0	103	573.396	8	↓ MOL2 SDF SMILES Flexibase

2084978

Analogs

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Popular Name: 2-({2-bromo-6-chloro-4-[(3-{3-nitrobenzyl}-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy}methyl)benzonitrile 2-({2-bromo-6-chloro-4-[(3-{3-ni…

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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)	5.78	2.3	-14.68	0	8	0	117	584.835	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38718
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 = 38718 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38718&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": "38718"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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