ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13425127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5R,6R,6aR)-5-[(3S)-1,4-dio…

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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)	5.46	11.4	-8.66	0	7	0	72	444.524	4	↓ MOL2 SDF SMILES Flexibase

13425128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5S,6R,6aR)-5-[(3S)-1,4-dio…

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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)	5.46	11.5	-8.33	0	7	0	72	444.524	4	↓ MOL2 SDF SMILES Flexibase

13425129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5S,6S,6aR)-5-[(3S)-1,4-dio…

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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)	5.46	11.04	-10.06	0	7	0	72	444.524	4	↓ MOL2 SDF SMILES Flexibase

13425130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxy-spiro[3a,5,6,6a-tetrahydrofuro[4,5- (3aR,5R,6R,6aR)-5-[(3S)-1,4-diox…

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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)	5.60	10.24	-5.85	0	6	0	55	410.551	6	↓ MOL2 SDF SMILES Flexibase

13425131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxy-spiro[3a,5,6,6a-tetrahydrofuro[4,5- (3aR,5R,6S,6aR)-5-[(3S)-1,4-diox…

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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)	5.60	10.71	-5.02	0	6	0	55	410.551	6	↓ MOL2 SDF SMILES Flexibase

13425132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxy-spiro[3a,5,6,6a-tetrahydrofuro[4,5- (3aR,5S,6R,6aR)-5-[(3S)-1,4-diox…

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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)	5.60	10.33	-7.56	0	6	0	55	410.551	6	↓ MOL2 SDF SMILES Flexibase

13425133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5S,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxy-spiro[3a,5,6,6a-tetrahydrofuro[4,5- (3aR,5S,6S,6aR)-5-[(3S)-1,4-diox…

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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)	5.60	9.73	-3.57	0	6	0	55	410.551	6	↓ MOL2 SDF SMILES Flexibase

13425141

Analogs

32107063
32107065
33707718
33707720
33707722

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5R,6R,6aR)-5-[(3S)-1,4-dio…

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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)	5.42	12.08	-9.64	0	10	0	118	489.521	5	↓ MOL2 SDF SMILES Flexibase

13425142

Analogs

33707718
33707720
33707722
33707724
2981246

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5R,6S,6aR)-5-[(3S)-1,4-dio…

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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)	5.42	12	-10.04	0	10	0	118	489.521	5	↓ MOL2 SDF SMILES Flexibase

13425143

Analogs

32107063
32107065
33707718
33707720
33707722

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5S,6R,6aR)-5-[(3S)-1,4-dio…

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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)	5.42	12.17	-8.55	0	10	0	118	489.521	5	↓ MOL2 SDF SMILES Flexibase

13425149

Analogs

1956018

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5R,6R,6aR)-5-[(3S)-1,4-dio…

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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)	5.88	12.71	-8.74	0	7	0	72	470.562	5	↓ MOL2 SDF SMILES Flexibase

13425150

Analogs

39560110
39560111
39560112
39560113
1956018

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5R,6S,6aR)-5-[(3S)-1,4-dio…

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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)	5.88	13.01	-7.87	0	7	0	72	470.562	5	↓ MOL2 SDF SMILES Flexibase

13425151

Analogs

39560110
39560111
39560112
39560113
1956018

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5S,6R,6aR)-5-[(3S)-1,4-dio…

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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)	5.88	13.05	-8.24	0	7	0	72	470.562	5	↓ MOL2 SDF SMILES Flexibase

13425152

Analogs

39560110
39560111
39560112
39560113
1956018

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dio [(3aR,5S,6S,6aR)-5-[(3S)-1,4-dio…

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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)	5.88	12.1	-10.04	0	7	0	72	470.562	5	↓ MOL2 SDF SMILES Flexibase

37230538

Analogs

8833987

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,5S,6R,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-te (3aS,5S,6R,6aR)-6-[(4-butoxyphen…

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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)	6.74	12.19	-6.22	0	7	0	65	502.648	8	↓ MOL2 SDF SMILES Flexibase

37230540

Analogs

33903961
33903962
33903963

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,5S,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-te (3aS,5S,6S,6aR)-6-[(4-butoxyphen…

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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)	6.74	12.06	-7.15	0	7	0	65	502.648	8	↓ MOL2 SDF SMILES Flexibase

37230542

Analogs

33903961
33903962
33903963

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,5R,6R,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-te (3aS,5R,6R,6aR)-6-[(4-butoxyphen…

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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)	6.74	12.41	-8.25	0	7	0	65	502.648	8	↓ MOL2 SDF SMILES Flexibase

37230544

Analogs

33903961
33903962
33903963

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-te (3aS,5R,6S,6aR)-6-[(4-butoxyphen…

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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)	6.74	12.92	-10.27	0	7	0	65	502.648	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 146292
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 = 146292 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=146292&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": "146292"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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