ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11813202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran-2-ca (2S)-N-[[(2S)-8-[(4-ethoxyphenyl…

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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)	2.49	-2.33	-50.54	2	6	1	61	403.543	7	↓ MOL2 SDF SMILES Flexibase

11813203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran-2-ca (2S)-N-[[(2R)-8-[(4-ethoxyphenyl…

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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)	2.49	-2.4	-53.43	2	6	1	61	403.543	7	↓ MOL2 SDF SMILES Flexibase

11813205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2S)-8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran-2-ca (2R)-N-[[(2S)-8-[(4-ethoxyphenyl…

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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)	2.49	-2.41	-51.75	2	6	1	61	403.543	7	↓ MOL2 SDF SMILES Flexibase

11813208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran-2-ca (2R)-N-[[(2R)-8-[(4-ethoxyphenyl…

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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)	2.49	-2.31	-53.82	2	6	1	61	403.543	7	↓ MOL2 SDF SMILES Flexibase

11980707

Analogs

11980713
11980721
11980725

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-8-[(2-fluoro-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydr (2S)-N-[[(2S)-8-[(2-fluoro-5-met…

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)	2.21	-1.57	-45.75	2	6	1	61	407.506	6	↓ MOL2 SDF SMILES Flexibase

11980713

Analogs

11980721
11980725
11980707

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-8-[(2-fluoro-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydr (2S)-N-[[(2R)-8-[(2-fluoro-5-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)	2.21	-1.54	-47.36	2	6	1	61	407.506	6	↓ MOL2 SDF SMILES Flexibase

11980721

Analogs

11980725
11980707
11980713

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2S)-8-[(2-fluoro-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydr (2R)-N-[[(2S)-8-[(2-fluoro-5-met…

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)	2.21	-1.95	-48.3	2	6	1	61	407.506	6	↓ MOL2 SDF SMILES Flexibase

11980725

Analogs

11980707
11980713
11980721

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-8-[(2-fluoro-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydr (2R)-N-[[(2R)-8-[(2-fluoro-5-met…

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)	2.21	-1.55	-48.36	2	6	1	61	407.506	6	↓ MOL2 SDF SMILES Flexibase

11995417

Analogs

11995418
11995419
11995420

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-8-[(2-hydroxy-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahyd (2S)-N-[[(2S)-8-[(2-hydroxy-5-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)	2.03	-4.1	-50.87	3	7	1	81	405.515	6	↓ MOL2 SDF SMILES Flexibase

11995418

Analogs

11995419
11995420
11995417

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-8-[(2-hydroxy-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahyd (2S)-N-[[(2R)-8-[(2-hydroxy-5-me…

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)	2.03	-4.11	-47.11	3	7	1	81	405.515	6	↓ MOL2 SDF SMILES Flexibase

11995419

Analogs

11995420
11995417
11995418

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2S)-8-[(2-hydroxy-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahyd (2R)-N-[[(2S)-8-[(2-hydroxy-5-me…

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)	2.03	-4.12	-47.81	3	7	1	81	405.515	6	↓ MOL2 SDF SMILES Flexibase

11995420

Analogs

11995417
11995418

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-8-[(2-hydroxy-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahyd (2R)-N-[[(2R)-8-[(2-hydroxy-5-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)	2.03	-4	-52.19	3	7	1	81	405.515	6	↓ MOL2 SDF SMILES Flexibase

12038764

Analogs

12038768
12038772
12038775

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran- (2S)-N-[[(2S)-8-[(3,5-dimethylph…

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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)	2.88	-1.79	-49.55	2	5	1	52	387.544	5	↓ MOL2 SDF SMILES Flexibase

12038768

Analogs

12038772
12038775
12038764

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran- (2S)-N-[[(2R)-8-[(3,5-dimethylph…

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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)	2.88	-1.68	-49.98	2	5	1	52	387.544	5	↓ MOL2 SDF SMILES Flexibase

12038772

Analogs

12038775
12038764
12038768

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2S)-8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran- (2R)-N-[[(2S)-8-[(3,5-dimethylph…

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)	2.88	-1.8	-49.04	2	5	1	52	387.544	5	↓ MOL2 SDF SMILES Flexibase

12038775

Analogs

12038764
12038768

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran- (2R)-N-[[(2R)-8-[(3,5-dimethylph…

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)	2.88	-1.59	-49.72	2	5	1	52	387.544	5	↓ MOL2 SDF SMILES Flexibase

12041529

Analogs

12041534
12041537
12041540

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran- (2S)-N-[[(2S)-8-[(2,5-dimethylph…

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)	2.88	-1.6	-47.5	2	5	1	52	387.544	5	↓ MOL2 SDF SMILES Flexibase

12041534

Analogs

12041537
12041540
12041529

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran- (2S)-N-[[(2R)-8-[(2,5-dimethylph…

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)	2.88	-1.55	-49.59	2	5	1	52	387.544	5	↓ MOL2 SDF SMILES Flexibase

12041537

Analogs

12041540
12041529
12041534

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2S)-8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran- (2R)-N-[[(2S)-8-[(2,5-dimethylph…

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)	2.88	-1.55	-46.54	2	5	1	52	387.544	5	↓ MOL2 SDF SMILES Flexibase

12041540

Analogs

12041529
12041534

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]tetrahydrofuran- (2R)-N-[[(2R)-8-[(2,5-dimethylph…

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)	2.88	-1.57	-50.56	2	5	1	52	387.544	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46330
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 = 46330 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46330&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": "46330"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results