ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

2787333

Analogs

2793983
2794231
2799179
2799903
2786948

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chlorophenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(4-chlorophenoxy)methyl]-N-(1…

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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)	2.59	-1.33	-42.69	2	6	1	60	349.842	5	↓ MOL2 SDF SMILES Flexibase

2787761

Analogs

2787808
2787988
2788011
27972934
27972938

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-bromophenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(4-bromophenoxy)methyl]-N-(1-…

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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	-1.94	-42.74	2	6	1	60	394.293	5	↓ MOL2 SDF SMILES Flexibase

2788304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-chloro-4-fluoro-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(3-chloro-4-fluoro-phenoxy)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)	2.68	-0.61	-45.26	2	6	1	60	367.832	5	↓ MOL2 SDF SMILES Flexibase

2793983

Analogs

2787333

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,4-dichlorophenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2,4-dichlorophenoxy)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)	3.19	-1.43	-44.06	2	6	1	60	384.287	5	↓ MOL2 SDF SMILES Flexibase

2794231

Analogs

2787333

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,3-dichlorophenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2,3-dichlorophenoxy)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)	3.17	-1.41	-45.66	2	6	1	60	384.287	5	↓ MOL2 SDF SMILES Flexibase

2794311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,4-dichlorophenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2,4-dichlorophenoxy)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)	4.57	-2.07	-41.97	3	6	1	72	426.368	5	↓ MOL2 SDF SMILES Flexibase

2794440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,6-dichlorophenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2,6-dichlorophenoxy)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)	4.54	-1.85	-39.5	3	6	1	72	426.368	5	↓ MOL2 SDF SMILES Flexibase

2794656

Analogs

2794484

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chlorophenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2-chlorophenoxy)methyl]-N-(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)	3.91	-1.92	-41.53	3	6	1	72	391.923	5	↓ MOL2 SDF SMILES Flexibase

2795315

Analogs

2795744
2795745
2799370
2800196
2800351

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,4-dimethylphenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2,4-dimethylphenoxy)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)	4.11	-1.1	-39.75	3	6	1	72	385.532	5	↓ MOL2 SDF SMILES Flexibase

2795520

Analogs

2799903

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chloro-3-methyl-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(4-chloro-3-methyl-phenoxy)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)	2.96	-1.02	-42.71	2	6	1	60	363.869	5	↓ MOL2 SDF SMILES Flexibase

2797808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-5-methyl-phenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxam 1-[(2-chloro-5-methyl-phenoxy)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)	4.34	-1.6	-41.15	3	6	1	72	405.95	5	↓ MOL2 SDF SMILES Flexibase

2798741

Analogs

2799148

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-isopropylphenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(4-isopropylphenoxy)methyl]-N…

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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)	3.42	-0.39	-41.68	2	6	1	60	357.478	6	↓ MOL2 SDF SMILES Flexibase

2799370

Analogs

2795315

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-dimethylphenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(3,5-dimethylphenoxy)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)	4.11	-1.18	-39.81	3	6	1	72	385.532	5	↓ MOL2 SDF SMILES Flexibase

2799646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-4-nitro-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2-chloro-4-nitro-phenoxy)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)	2.47	-0.76	-49.35	2	9	1	106	394.839	6	↓ MOL2 SDF SMILES Flexibase

2799701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-4-nitro-phenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxami 1-[(2-chloro-4-nitro-phenoxy)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)	3.85	-1.4	-47.35	3	9	1	118	436.92	6	↓ MOL2 SDF SMILES Flexibase

2799903

Analogs

2787333
2795520

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chloro-3,5-dimethyl-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(4-chloro-3,5-dimethyl-phenox…

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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	-0.71	-42.71	2	6	1	60	377.896	5	↓ MOL2 SDF SMILES Flexibase

2800196

Analogs

2795315

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,5-dimethylphenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2,5-dimethylphenoxy)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)	4.11	-1.1	-39.74	3	6	1	72	385.532	5	↓ MOL2 SDF SMILES Flexibase

2800435

Analogs

2798061

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-5-methyl-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2-chloro-5-methyl-phenoxy)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)	2.96	-0.95	-43.26	2	6	1	60	363.869	5	↓ MOL2 SDF SMILES Flexibase

2800732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-nitrophenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(2-nitrophenoxy)methyl]-N-(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)	3.19	-0.87	-49.15	3	9	1	118	402.475	6	↓ MOL2 SDF SMILES Flexibase

2805241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-methylpiperidin-1-ium-4-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide N-(1-methylpiperidin-1-ium-4-yl)…

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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)	1.82	-0.22	-51.15	2	9	1	106	360.394	6	↓ MOL2 SDF SMILES Flexibase

2806246

Analogs

2795315

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-isopropylphenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide 1-[(4-isopropylphenoxy)methyl]-N…

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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)	4.79	-1.03	-39.57	3	6	1	72	399.559	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 235855
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 = 235855 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=235855&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": "235855"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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