ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

10971757

Analogs

36639709
36639721
39897609
39897610

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-ca N-[5-[[3-(trifluoromethyl)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)	4.46	1.05	-17.6	1	5	0	60	420.412	5	↓ MOL2 SDF SMILES Flexibase

36639706

Analogs

4292111
4540179

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(4-sulfamoylphenyl)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)	2.29	3.83	-26.15	3	8	0	121	431.495	5	↓ MOL2 SDF SMILES Flexibase

36639707

Analogs

10590566
3440791
4292111

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[4-methyl-5-[(4-sulfamoylpheny…

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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)	2.51	4.34	-25.47	3	8	0	121	445.522	5	↓ MOL2 SDF SMILES Flexibase

36639708

Analogs

10590566

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-benzyl-4-methyl-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-(5-benzyl-4-methyl-thiazol-2-y…

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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)	3.81	9.37	-17.71	1	5	0	60	366.442	4	↓ MOL2 SDF SMILES Flexibase

36639709

Analogs

10971757

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carbox N-[4-methyl-5-[[3-(trifluorometh…

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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)	4.68	10.39	-18.64	1	5	0	60	434.439	5	↓ MOL2 SDF SMILES Flexibase

36639710

Analogs

9668221
6049766

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-methyl-5-[(3-nitrophenyl)methyl]thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[4-methyl-5-[(3-nitrophenyl)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)	3.75	10.08	-22.31	1	8	0	106	411.439	5	↓ MOL2 SDF SMILES Flexibase

36639711

Analogs

10590566
4540179

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-methyl-5-[(4-nitrophenyl)methyl]thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[4-methyl-5-[(4-nitrophenyl)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)	3.77	10.08	-23.44	1	8	0	106	411.439	5	↓ MOL2 SDF SMILES Flexibase

36639712

Analogs

43022714
10590566
20022651
3440791

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-fluorophenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(4-fluorophenyl)methyl]-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)	3.98	9.43	-19.19	1	5	0	60	384.432	4	↓ MOL2 SDF SMILES Flexibase

36639713

Analogs

10590566

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-methoxyphenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(4-methoxyphenyl)methyl]-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)	3.87	8.66	-19.66	1	6	0	70	396.468	5	↓ MOL2 SDF SMILES Flexibase

36639714

Analogs

4292113

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(4-chlorophenyl)methyl]-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)	4.49	9.88	-18.35	1	5	0	60	400.887	4	↓ MOL2 SDF SMILES Flexibase

36639715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(3-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(3-chlorophenyl)methyl]-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)	4.47	9.88	-17.86	1	5	0	60	400.887	4	↓ MOL2 SDF SMILES Flexibase

36639716

Analogs

4292112

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(2-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(2-chlorophenyl)methyl]-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)	4.44	9.74	-17.3	1	5	0	60	400.887	4	↓ MOL2 SDF SMILES Flexibase

36639717

Analogs

43062682
43119899
43120159
4292113
10590566

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(3,4-dichlorophenyl)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)	5.10	10.33	-18.9	1	5	0	60	435.332	4	↓ MOL2 SDF SMILES Flexibase

36639718

Analogs

43061554
43062682
43119899
43120159
4292112

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(2,5-dichlorophenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(2,5-dichlorophenyl)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)	5.10	10.25	-17.05	1	5	0	60	435.332	4	↓ MOL2 SDF SMILES Flexibase

36639719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(3-bromophenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(3-bromophenyl)methyl]-4-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)	4.60	9.98	-17.83	1	5	0	60	445.338	4	↓ MOL2 SDF SMILES Flexibase

36639720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-bromophenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(4-bromophenyl)methyl]-4-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)	4.62	9.99	-18.39	1	5	0	60	445.338	4	↓ MOL2 SDF SMILES Flexibase

36639721

Analogs

39897610
43012706
43013286
43013566
43120389

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxin N-[5-[[2-chloro-5-(trifluorometh…

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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)	5.31	10.67	-17.79	1	5	0	60	468.884	5	↓ MOL2 SDF SMILES Flexibase

36639722

Analogs

39897603
43062682
43119899
43120159
4292113

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-bromo-3-chloro-phenyl)methyl]thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide N-[5-[(4-bromo-3-chloro-phenyl)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)	5.01	9.93	-19.51	1	5	0	60	465.756	4	↓ MOL2 SDF SMILES Flexibase

36639723

Analogs

43062682
43119899
43120159
4292113
23098213

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-bromo-3-chloro-phenyl)methyl]-4-methyl-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxa N-[5-[(4-bromo-3-chloro-phenyl)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)	5.23	10.43	-18.87	1	5	0	60	479.783	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10808
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 = 10808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10808&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": "10808"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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