ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20614510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-methyl-pyrazole-4-carboxylic 5-[4-(4-methoxyphenyl)piperazine…

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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)	1.21	3.94	-57.13	0	8	-1	91	343.363	4	↓ MOL2 SDF SMILES Flexibase

20614511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(5-chloro-2-methyl-phenyl)piperazine-1-carbonyl]-1-methyl-pyrazole-4-carboxylic 5-[4-(5-chloro-2-methyl-phenyl)p…

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)	2.21	6.32	-55.01	0	7	-1	82	361.809	3	↓ MOL2 SDF SMILES Flexibase

20614516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrazole-4-carboxylic 1-methyl-5-(4-phenylpiperazine-1…

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)	1.15	4.63	-55.93	0	7	-1	82	313.337	3	↓ MOL2 SDF SMILES Flexibase

20614653

Analogs

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Popular Name: 5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-methyl-pyrazole-4-carboxylic 5-[4-(4-acetylphenyl)piperazine-…

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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)	1.05	5.15	-60.12	0	8	-1	99	355.374	4	↓ MOL2 SDF SMILES Flexibase

20614658

Analogs

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Popular Name: 5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-methyl-pyrazole-4-carboxylic 5-[4-(4-fluorophenyl)piperazine-…

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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)	1.32	4.7	-56.14	0	7	-1	82	331.327	3	↓ MOL2 SDF SMILES Flexibase

20614686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-methyl-pyrazole-4-carboxylic 5-[4-(2-fluorophenyl)piperazine-…

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)	1.27	4.95	-58.9	0	7	-1	82	331.327	3	↓ MOL2 SDF SMILES Flexibase

20614763

Analogs

20614765

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-[(3R)-3-methyl-4-(p-tolyl)piperazine-1-carbonyl]pyrazole-4-carboxylic 1-methyl-5-[(3R)-3-methyl-4-(p-t…

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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)	1.93	5.97	-54.47	0	7	-1	82	341.391	3	↓ MOL2 SDF SMILES Flexibase

20614765

Analogs

20614763

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-[(3S)-3-methyl-4-(p-tolyl)piperazine-1-carbonyl]pyrazole-4-carboxylic 1-methyl-5-[(3S)-3-methyl-4-(p-t…

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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)	1.93	5.92	-60.39	0	7	-1	82	341.391	3	↓ MOL2 SDF SMILES Flexibase

20614977

Analogs

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Popular Name: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1-methyl-pyrazole-4-carboxylic 5-[4-(3,4-dichlorophenyl)piperaz…

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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)	2.44	5.59	-55.7	0	7	-1	82	382.227	3	↓ MOL2 SDF SMILES Flexibase

2785479

Analogs

16573042

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2,5-dimethyl-pyrazol-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazino]methanone (4-chloro-2,5-dimethyl-pyrazol-3…

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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)	3.35	7.32	-9.58	0	5	0	41	386.805	3	↓ MOL2 SDF SMILES Flexibase

15935188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (5-methyl-1H-pyrazol-3-yl)-[4-(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)	1.77	6.6	-14.66	1	8	0	98	315.333	3	↓ MOL2 SDF SMILES Flexibase

40770636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-5-methyl-pyrazol-3-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (2-ethyl-5-methyl-pyrazol-3-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)	2.37	8.2	-8.88	0	5	0	41	316.38	3	↓ MOL2 SDF SMILES Flexibase

40770638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-5-methyl-pyrazol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (2-ethyl-5-methyl-pyrazol-3-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)	2.41	7.74	-10.14	0	5	0	41	316.38	3	↓ MOL2 SDF SMILES Flexibase

40770640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-5-methyl-pyrazol-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (2-ethyl-5-methyl-pyrazol-3-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)	2.26	7.49	-8.86	0	6	0	51	328.416	4	↓ MOL2 SDF SMILES Flexibase

40770642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-5-methyl-pyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (2-ethyl-5-methyl-pyrazol-3-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)	2.31	6.95	-10.55	0	6	0	51	328.416	4	↓ MOL2 SDF SMILES Flexibase

40771002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-ethyl-5-methyl-pyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone (4-chloro-2-ethyl-5-methyl-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)	2.86	8.26	-8.96	0	5	0	41	332.835	3	↓ MOL2 SDF SMILES Flexibase

40771004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-ethyl-5-methyl-pyrazol-3-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (4-chloro-2-ethyl-5-methyl-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)	2.97	8.78	-9.71	0	5	0	41	350.825	3	↓ MOL2 SDF SMILES Flexibase

40771006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-ethyl-5-methyl-pyrazol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (4-chloro-2-ethyl-5-methyl-pyraz…

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)	3.02	8.33	-10.48	0	5	0	41	350.825	3	↓ MOL2 SDF SMILES Flexibase

40771008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-ethyl-5-methyl-pyrazol-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (4-chloro-2-ethyl-5-methyl-pyraz…

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)	2.87	8.07	-9.12	0	6	0	51	362.861	4	↓ MOL2 SDF SMILES Flexibase

40771010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-ethyl-5-methyl-pyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (4-chloro-2-ethyl-5-methyl-pyraz…

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)	2.91	7.55	-10.67	0	6	0	51	362.861	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73868
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 = 73868 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73868&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": "73868"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results