ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2781541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide 2-[4-bromo-3-(difluoromethyl)-5-…

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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)	2.04	5.12	-22.15	1	6	0	65	441.074	6	↓ MOL2 SDF SMILES Flexibase

2781580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-chloro-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propiona (2S)-2-[4-chloro-3-(difluorometh…

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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)	2.14	0.77	-22.45	1	6	0	64	366.199	6	↓ MOL2 SDF SMILES Flexibase

2781581

Analogs

20601879
28233976
28233979
32502488
32502490

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-chloro-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propiona (2R)-2-[4-chloro-3-(difluorometh…

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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)	2.14	0.77	-21.85	1	6	0	64	366.199	6	↓ MOL2 SDF SMILES Flexibase

2781598

Analogs

6527440
8548547
2780772
2780771

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(1R)-2,2-dimethyl-1-(pyrazol-1-ylmethyl)propyl]acetamide 2-(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)	2.21	0.21	-20.43	1	6	0	64	368.279	6	↓ MOL2 SDF SMILES Flexibase

2781599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[(1S)-2,2-dimethyl-1-(pyrazol-1-ylmethyl)propyl]acetamide 2-(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)	2.22	6.97	-15.1	1	6	0	65	368.279	6	↓ MOL2 SDF SMILES Flexibase

2781741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-5-methyl-pyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide 2-(4-bromo-5-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)	0.41	4.45	-24.26	1	9	0	111	357.168	6	↓ MOL2 SDF SMILES Flexibase

2782280

Analogs

2782578
2782579
2781135
2781136

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propionam (2S)-2-[4-bromo-3-(difluoromethy…

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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)	2.27	0.18	-22.43	1	6	0	64	410.65	6	↓ MOL2 SDF SMILES Flexibase

2782281

Analogs

2782578
2782579
2781135
2781136

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propionam (2R)-2-[4-bromo-3-(difluoromethy…

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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)	2.27	5.72	-21.85	1	6	0	65	410.65	6	↓ MOL2 SDF SMILES Flexibase

2782287

Analogs

2537887

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-5-methyl-pyrazol-1-yl)-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide 2-(4-bromo-5-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)	1.26	4.35	-19.89	1	6	0	65	391.067	5	↓ MOL2 SDF SMILES Flexibase

2782532

Analogs

2782533

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-chloro-3-methyl-pyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]propionamide (2S)-2-(4-chloro-3-methyl-pyrazo…

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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)	0.65	0.03	-22.86	1	9	0	110	326.744	6	↓ MOL2 SDF SMILES Flexibase

2782533

Analogs

2782532

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chloro-3-methyl-pyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]propionamide (2R)-2-(4-chloro-3-methyl-pyrazo…

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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)	0.65	0.03	-23.43	1	9	0	110	326.744	6	↓ MOL2 SDF SMILES Flexibase

2782578

Analogs

2782579
2782280
2782281

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]propionam (2S)-N-[2-(4-bromopyrazol-1-yl)e…

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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)	2.27	0.15	-22.41	1	6	0	64	410.65	6	↓ MOL2 SDF SMILES Flexibase

2782579

Analogs

2782280
2782281

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]propionam (2R)-N-[2-(4-bromopyrazol-1-yl)e…

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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)	2.27	0.15	-21.76	1	6	0	64	410.65	6	↓ MOL2 SDF SMILES Flexibase

2791992

Analogs

3094537
2082133
196059

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)-N-[2-(5-methyl-3-nitro-pyrazol-1-yl)ethyl]acetamide 2-(4-bromo-5-methyl-3-nitro-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)	0.91	7.52	-32.45	1	12	0	156	416.192	7	↓ MOL2 SDF SMILES Flexibase

49313008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,5-dimethylpyrazol-1-yl)-N-[(1S)-1-methyl-2-pyrazol-1-yl-ethyl]propanamide (2S)-2-(3,5-dimethylpyrazol-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)	0.70	5.78	-18.35	1	6	0	65	275.356	5	↓ MOL2 SDF SMILES Flexibase

49313010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[(1S)-1-methyl-2-pyrazol-1-yl-ethyl]propanamide (2R)-2-(3,5-dimethylpyrazol-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)	0.70	5.77	-17.71	1	6	0	65	275.356	5	↓ MOL2 SDF SMILES Flexibase

49313012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-methyl-2-pyrazol-1-yl-ethyl]propanamide (2S)-2-(3,5-dimethylpyrazol-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)	0.70	5.29	-21.49	1	6	0	65	275.356	5	↓ MOL2 SDF SMILES Flexibase

49313014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-methyl-2-pyrazol-1-yl-ethyl]propanamide (2R)-2-(3,5-dimethylpyrazol-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)	0.70	5.29	-22.78	1	6	0	65	275.356	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 233908
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 = 233908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=233908&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": "233908"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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