ZINC 12

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ZINC Item

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69492192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-[2-(4-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2S,3R)-1-[2-(4-fluorophenyl)eth…

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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)	1.61	9	-41.09	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-[2-(4-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2R,3R)-1-[2-(4-fluorophenyl)eth…

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)	1.61	9.34	-42.82	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-[2-(4-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2S,3S)-1-[2-(4-fluorophenyl)eth…

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)	1.61	9.11	-40.91	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-[2-(4-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2R,3S)-1-[2-(4-fluorophenyl)eth…

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)	1.61	8.85	-51.32	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2S,3R)-1-[2-(2-fluorophenyl)eth…

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)	1.56	8.97	-44.19	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2R,3R)-1-[2-(2-fluorophenyl)eth…

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)	1.56	9.3	-46.41	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2S,3S)-1-[2-(2-fluorophenyl)eth…

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)	1.56	9.08	-45	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2R,3S)-1-[2-(2-fluorophenyl)eth…

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)	1.56	8.82	-52.19	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2S,3R)-1-[2-(3-fluorophenyl)eth…

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)	1.58	9	-41.99	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2R,3R)-1-[2-(3-fluorophenyl)eth…

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)	1.58	9.34	-43.94	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2S,3S)-1-[2-(3-fluorophenyl)eth…

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)	1.58	9.11	-42.31	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxo-piperidine-3-carboxylic (2R,3S)-1-[2-(3-fluorophenyl)eth…

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)	1.58	8.85	-51.05	0	6	-1	78	344.366	5	↓ MOL2 SDF SMILES Flexibase

69492314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-phenethyl-piperidine-3-carboxylic (2S,3R)-2-(1-methylpyrazol-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)	1.45	8.93	-42.35	0	6	-1	78	326.376	5	↓ MOL2 SDF SMILES Flexibase

69492315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-phenethyl-piperidine-3-carboxylic (2R,3R)-2-(1-methylpyrazol-4-yl)…

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)	1.45	9.27	-44.16	0	6	-1	78	326.376	5	↓ MOL2 SDF SMILES Flexibase

69492318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-phenethyl-piperidine-3-carboxylic (2S,3S)-2-(1-methylpyrazol-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)	1.45	9.04	-42.23	0	6	-1	78	326.376	5	↓ MOL2 SDF SMILES Flexibase

69492321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-phenethyl-piperidine-3-carboxylic (2R,3S)-2-(1-methylpyrazol-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)	1.45	8.78	-52.47	0	6	-1	78	326.376	5	↓ MOL2 SDF SMILES Flexibase

69492329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(1-methylpyrazol-4-yl)-1-[2-(o-tolyl)ethyl]-6-oxo-piperidine-3-carboxylic (2S,3R)-2-(1-methylpyrazol-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)	1.85	9.7	-42.36	0	6	-1	78	340.403	5	↓ MOL2 SDF SMILES Flexibase

69492330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(1-methylpyrazol-4-yl)-1-[2-(o-tolyl)ethyl]-6-oxo-piperidine-3-carboxylic (2R,3R)-2-(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)	1.85	9.75	-44.69	0	6	-1	78	340.403	5	↓ MOL2 SDF SMILES Flexibase

69492331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(1-methylpyrazol-4-yl)-1-[2-(o-tolyl)ethyl]-6-oxo-piperidine-3-carboxylic (2S,3S)-2-(1-methylpyrazol-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)	1.85	9.42	-41.12	0	6	-1	78	340.403	5	↓ MOL2 SDF SMILES Flexibase

69492333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(1-methylpyrazol-4-yl)-1-[2-(o-tolyl)ethyl]-6-oxo-piperidine-3-carboxylic (2R,3S)-2-(1-methylpyrazol-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)	1.85	8.99	-46.47	0	6	-1	78	340.403	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 355120
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 = 355120 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=355120&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": "355120"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results