ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2790930

Analogs

2791198
2792261
2792734
2793094

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N-methyl-pyrazolo[1,5-a]pyrimidine-2-carboxami 6-bromo-N-[(1-ethyl-3,5-dimethyl…

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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)	1.80	0.56	-11.34	0	7	0	68	391.273	4	↓ MOL2 SDF SMILES Flexibase

2791198

Analogs

2791360
2792148
2792369
2792370
2792518

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1-methylpyrazol-4-yl…

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Activity (Go SEA)

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)	0.74	-1.77	-11.73	1	7	0	77	335.165	3	↓ MOL2 SDF SMILES Flexibase

2791360

Analogs

2792261
2791198

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1-ethylpyrazol-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)	1.36	0.48	-11.81	0	7	0	68	363.219	4	↓ MOL2 SDF SMILES Flexibase

2791838

Analogs

2793094

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1R)-1-(1,3-dimethylp…

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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)	1.52	-1	-12.4	1	7	0	77	363.219	3	↓ MOL2 SDF SMILES Flexibase

2791839

Analogs

2793094

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1S)-1-(1,3-dimethylp…

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Activity (Go SEA)

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)	1.52	-0.98	-12.37	1	7	0	77	363.219	3	↓ MOL2 SDF SMILES Flexibase

2792047

Analogs

2793230
2793231
2793894
2793923
2793986

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N-methyl-pyrazolo[1,5-a]pyrimidine-2-carboxam 3-chloro-N-[(1-ethyl-3,5-dimethy…

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Activity (Go SEA)

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)	1.45	1.08	-21.27	0	7	0	68	346.822	4	↓ MOL2 SDF SMILES Flexibase

2792148

Analogs

2792734
2793094
2791198

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1,3,5-trimethylpyraz…

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Activity (Go SEA)

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	-1.68	-11.75	1	7	0	77	363.219	3	↓ MOL2 SDF SMILES Flexibase

2792261

Analogs

2792369
2792370
2792518
2792519
2790930

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1-ethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1-ethylpyrazol-4-yl)…

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Activity (Go SEA)

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)	1.11	-1.72	-11.54	1	7	0	77	349.192	4	↓ MOL2 SDF SMILES Flexibase

2792369

Analogs

2792734
2793094
2792261
2791198

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1R)-1-(1-ethyl-5-methyl-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1R)-1-(1-ethyl-5-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)	1.89	-1.01	-11.57	1	7	0	77	377.246	4	↓ MOL2 SDF SMILES Flexibase

2792370

Analogs

2792734
2793094
2792261
2791198

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1S)-1-(1-ethyl-5-methyl-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1S)-1-(1-ethyl-5-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)	1.89	-1.03	-11.57	1	7	0	77	377.246	4	↓ MOL2 SDF SMILES Flexibase

2792518

Analogs

2792734
2793094
2793230
2793231
2792261

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1R)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1R)-1-(1-ethyl-3-met…

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Activity (Go SEA)

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)	1.89	-0.95	-12.18	1	7	0	77	377.246	4	↓ MOL2 SDF SMILES Flexibase

2792519

Analogs

2792734
2793094
2793230
2793231
2792261

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1S)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1S)-1-(1-ethyl-3-met…

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Activity (Go SEA)

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)	1.89	-0.93	-12.2	1	7	0	77	377.246	4	↓ MOL2 SDF SMILES Flexibase

2792734

Analogs

2790930
2792148
2792369

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1,5-dimethylpyrazol-…

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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)	0.96	-1.82	-11.55	1	7	0	77	349.192	3	↓ MOL2 SDF SMILES Flexibase

2793094

Analogs

2790930
2791838

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 6-bromo-N-[(1,3-dimethylpyrazol-…

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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)	0.96	-1.7	-11.86	1	7	0	77	349.192	3	↓ MOL2 SDF SMILES Flexibase

2793230

Analogs

2793231
2793794
2792047
2792518

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-[(1R)-1-(1,3-dimethyl…

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Activity (Go SEA)

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)	1.17	-0.34	-19.17	1	7	0	77	318.768	3	↓ MOL2 SDF SMILES Flexibase

2793231

Analogs

2793794
2792047
2792518

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-[(1S)-1-(1,3-dimethyl…

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Activity (Go SEA)

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)	1.17	-0.33	-19.09	1	7	0	77	318.768	3	↓ MOL2 SDF SMILES Flexibase

2793558

Analogs

2793894
2793923

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-[(1,3,5-trimethylpyra…

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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)	0.83	-1.03	-18.27	1	7	0	77	318.768	3	↓ MOL2 SDF SMILES Flexibase

2793690

Analogs

2793894

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1-ethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-[(1-ethylpyrazol-4-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.76	-1.07	-18.11	1	7	0	77	304.741	4	↓ MOL2 SDF SMILES Flexibase

2793794

Analogs

2793230
2793231

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1R)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-[(1R)-1-(1-ethyl-3-me…

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Activity (Go SEA)

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)	1.54	-0.29	-18.94	1	7	0	77	332.795	4	↓ MOL2 SDF SMILES Flexibase

2793795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1S)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-[(1S)-1-(1-ethyl-3-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)	1.54	-0.28	-18.94	1	7	0	77	332.795	4	↓ MOL2 SDF SMILES Flexibase

2793894

Analogs

2792047
2793558
2793690

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-[(1,5-dimethylpyrazol…

Find On: PubMed — Wikipedia — Google

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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)	0.61	-1.17	-18.02	1	7	0	77	304.741	3	↓ MOL2 SDF SMILES Flexibase

2793923

Analogs

2792047
2793558

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-[(1,3-dimethylpyrazol…

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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)	0.61	-1.04	-18.27	1	7	0	77	304.741	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 237098
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 = 237098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=237098&filter.purchasability=annotated

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<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": "237098"        

    });
</script>

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Structural Results Found: (before additional filtering)

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