ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2782440

Analogs

2793941

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)propionamide N-[3-(4-bromo-3,5-dimethyl-pyraz…

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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)	1.62	7.5	-14.67	1	9	0	111	427.303	8	↓ MOL2 SDF SMILES Flexibase

2793608

Analogs

2794059

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl N-[3-(4-bromo-3,5-dimethyl-pyraz…

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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)	3.25	7.57	-13.48	1	6	0	65	470.721	8	↓ MOL2 SDF SMILES Flexibase

2793941

Analogs

2794004
2782440

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)propionamide N-[3-(4-bromo-3,5-dimethyl-pyraz…

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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)	1.40	6.76	-15.54	1	9	0	111	413.276	8	↓ MOL2 SDF SMILES Flexibase

2793944

Analogs

2794050
2794131
2794137
2794435
2780983

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-y N-[3-(4-chloro-3,5-dimethyl-pyra…

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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	7.45	-14.65	1	6	0	65	426.27	8	↓ MOL2 SDF SMILES Flexibase

2794004

Analogs

2794335
2793941
2538323

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-bromo-3-methyl-pyrazol-1-yl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)propionamide N-[3-(4-bromo-3-methyl-pyrazol-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)	1.18	6.29	-14.93	1	9	0	111	399.249	8	↓ MOL2 SDF SMILES Flexibase

2794050

Analogs

2794137
2794435
2793944

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-chloro-3-methyl-pyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pr N-[3-(4-chloro-3-methyl-pyrazol-…

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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)	2.90	7	-13.15	1	6	0	65	412.243	8	↓ MOL2 SDF SMILES Flexibase

2794059

Analogs

2793608

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-bromo-3-methyl-pyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pro N-[3-(4-bromo-3-methyl-pyrazol-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)	3.03	7.1	-13.06	1	6	0	65	456.694	8	↓ MOL2 SDF SMILES Flexibase

2794086

Analogs

2794136

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)propionamide N-[3-(4-chloro-3,5-dimethyl-pyra…

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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)	1.27	6.67	-15.58	1	9	0	111	368.825	8	↓ MOL2 SDF SMILES Flexibase

2794131

Analogs

2794137
2794435
2793944

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propiona 3-[4-chloro-5-methyl-3-(trifluor…

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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	6.97	-14.67	1	6	0	65	391.825	8	↓ MOL2 SDF SMILES Flexibase

2794136

Analogs

2794086

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-chloro-3-methyl-pyrazol-1-yl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)propionamide N-[3-(4-chloro-3-methyl-pyrazol-…

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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)	1.04	-0.23	-14.98	1	9	0	110	354.798	8	↓ MOL2 SDF SMILES Flexibase

2794137

Analogs

2794435
2780983
2793944
2794050

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl 3-[4-chloro-5-methyl-3-(trifluor…

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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)	3.43	7.37	-15.85	1	6	0	65	445.795	9	↓ MOL2 SDF SMILES Flexibase

2794232

Analogs

2781988
2793667

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-4-nitro-pyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propionamide 3-(5-methyl-4-nitro-pyrazol-1-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)	0.44	-0.12	-15.18	1	9	0	110	320.353	8	↓ MOL2 SDF SMILES Flexibase

2794335

Analogs

2794499
2778294
2778681
2782215

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)propionamide N-[3-(3,5-dimethylpyrazol-1-yl)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)	0.66	0	-15.58	1	9	0	110	334.38	8	↓ MOL2 SDF SMILES Flexibase

2794435

Analogs

2780983
2793944
2794050

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(5-methylpyrazol-1-yl)propyl]propionamide 3-[4-chloro-5-methyl-3-(trifluor…

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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	6.39	-14.24	1	6	0	65	377.798	8	↓ MOL2 SDF SMILES Flexibase

2794499

Analogs

20028526
20313288
2794221
2739398
2538323

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-4-nitro-pyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propionamide 3-(5-methyl-4-nitro-pyrazol-1-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)	1.57	1.87	-16.63	1	9	0	110	388.35	9	↓ MOL2 SDF SMILES Flexibase

2804761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4,5-dichloro-3-methyl-pyrazol-1-yl)propy 3-[4-chloro-5-methyl-3-(trifluor…

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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)	3.70	7.35	-11.8	1	6	0	65	446.688	8	↓ MOL2 SDF SMILES Flexibase

2805032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4,5-dichloro-3-methyl-pyrazol-1-yl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)propionamide N-[3-(4,5-dichloro-3-methyl-pyra…

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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)	1.85	6.54	-13.38	1	9	0	111	389.243	8	↓ MOL2 SDF SMILES Flexibase

2805108

Analogs

36614398
36614399
2777718
2778601
2781958

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-3-(4-bromo-3-methyl-pyrazol-1-yl)propionamide N-[3-(4-bromo-3,5-dimethyl-pyraz…

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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)	2.25	6.86	-11.73	1	6	0	65	447.175	7	↓ MOL2 SDF SMILES Flexibase

2805118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(4-chloro-3-methyl-pyrazol-1-yl)propyl]propionamide 3-(4-bromo-3-methyl-pyrazol-1-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)	1.90	6.29	-11.42	1	6	0	65	388.697	7	↓ MOL2 SDF SMILES Flexibase

2805136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propyl]propionamide 3-(4-bromo-3-methyl-pyrazol-1-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)	2.12	6.77	-11.78	1	6	0	65	402.724	7	↓ MOL2 SDF SMILES Flexibase

2805185

Analogs

36614398
36614399
2777718
2778601
2781958

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propionamide 3-(4-bromo-3-methyl-pyrazol-1-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)	1.51	-1.17	-12.63	1	6	0	64	368.279	7	↓ MOL2 SDF SMILES Flexibase

2805190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(4-bromo-3-methyl-pyrazol-1-yl)propyl]propionamide 3-(4-bromo-3-methyl-pyrazol-1-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)	2.03	6.39	-11.35	1	6	0	65	433.148	7	↓ MOL2 SDF SMILES Flexibase

2805207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propionamide 3-(4-bromo-3-methyl-pyrazol-1-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)	1.29	-1.29	-12.18	1	6	0	64	354.252	7	↓ MOL2 SDF SMILES Flexibase

2805239

Analogs

2780642
2781237

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propionamide 3-(4-bromo-3-methyl-pyrazol-1-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)	2.42	6.66	-13.6	1	6	0	65	422.249	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 234343
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 = 234343 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=234343&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": "234343"        

    });
</script>

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