ZINC 12

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ZINC Item

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68956178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-tetrahydropyran-4-yltetrahydrofuran-3-ol (3R)-3-tetrahydropyran-4-yltetra…

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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	-0.49	-3.98	1	3	0	39	172.224	1	↓ MOL2 SDF SMILES Flexibase

68956180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-tetrahydropyran-4-yltetrahydrofuran-3-ol (3S)-3-tetrahydropyran-4-yltetra…

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	-0.52	-3.99	1	3	0	39	172.224	1	↓ MOL2 SDF SMILES Flexibase

69895210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-methyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4S)-2-methyl-4-[(3R)-tetrahy…

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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)	0.98	1.05	-3.95	1	3	0	39	186.251	1	↓ MOL2 SDF SMILES Flexibase

69895213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-methyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4S)-2-methyl-4-[(3R)-tetrahy…

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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)	0.98	1.12	-4.46	1	3	0	39	186.251	1	↓ MOL2 SDF SMILES Flexibase

69895215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-methyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4R)-2-methyl-4-[(3R)-tetrahy…

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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)	0.98	1.13	-4.45	1	3	0	39	186.251	1	↓ MOL2 SDF SMILES Flexibase

69895218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-methyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4R)-2-methyl-4-[(3R)-tetrahy…

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)	0.98	1.05	-3.95	1	3	0	39	186.251	1	↓ MOL2 SDF SMILES Flexibase

69895834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-ethyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4S)-2-ethyl-4-[(3R)-tetrahyd…

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)	1.48	1.88	-3.87	1	3	0	39	200.278	2	↓ MOL2 SDF SMILES Flexibase

69895837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-ethyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4S)-2-ethyl-4-[(3R)-tetrahyd…

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)	1.48	1.28	-4.08	1	3	0	39	200.278	2	↓ MOL2 SDF SMILES Flexibase

69895840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-ethyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4R)-2-ethyl-4-[(3R)-tetrahyd…

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)	1.48	1.28	-4.11	1	3	0	39	200.278	2	↓ MOL2 SDF SMILES Flexibase

69895841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-ethyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4R)-2-ethyl-4-[(3R)-tetrahyd…

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)	1.48	1.88	-3.82	1	3	0	39	200.278	2	↓ MOL2 SDF SMILES Flexibase

69896171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-propyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4S)-2-propyl-4-[(3R)-tetrahy…

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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)	2.04	2.65	-3.74	1	3	0	39	214.305	3	↓ MOL2 SDF SMILES Flexibase

69896173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-propyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4S)-2-propyl-4-[(3R)-tetrahy…

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)	2.04	2.05	-4.03	1	3	0	39	214.305	3	↓ MOL2 SDF SMILES Flexibase

69896175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-propyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4R)-2-propyl-4-[(3R)-tetrahy…

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)	2.04	2.07	-4.04	1	3	0	39	214.305	3	↓ MOL2 SDF SMILES Flexibase

69896178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-propyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4R)-2-propyl-4-[(3R)-tetrahy…

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)	2.04	2.65	-3.8	1	3	0	39	214.305	3	↓ MOL2 SDF SMILES Flexibase

69896417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-isopropyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4S)-2-isopropyl-4-[(3R)-tetr…

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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)	1.72	2.42	-3.66	1	3	0	39	214.305	2	↓ MOL2 SDF SMILES Flexibase

69896419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-isopropyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4S)-2-isopropyl-4-[(3R)-tetr…

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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)	1.72	1.87	-3.94	1	3	0	39	214.305	2	↓ MOL2 SDF SMILES Flexibase

69896421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-isopropyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4R)-2-isopropyl-4-[(3R)-tetr…

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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)	1.72	1.81	-4	1	3	0	39	214.305	2	↓ MOL2 SDF SMILES Flexibase

69896424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-isopropyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4R)-2-isopropyl-4-[(3R)-tetr…

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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)	1.72	2.47	-3.65	1	3	0	39	214.305	2	↓ MOL2 SDF SMILES Flexibase

69896667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,2-dimethyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (4S)-2,2-dimethyl-4-[(3R)-tetrah…

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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)	1.42	1.77	-4.51	1	3	0	39	200.278	1	↓ MOL2 SDF SMILES Flexibase

69896669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,2-dimethyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (4R)-2,2-dimethyl-4-[(3R)-tetrah…

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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)	1.42	1.77	-4.55	1	3	0	39	200.278	1	↓ MOL2 SDF SMILES Flexibase

69896672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,2-dimethyl-4-[(3S)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (4S)-2,2-dimethyl-4-[(3S)-tetrah…

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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)	1.42	1.24	-4.45	1	3	0	39	200.278	1	↓ MOL2 SDF SMILES Flexibase

69896674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,2-dimethyl-4-[(3S)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (4R)-2,2-dimethyl-4-[(3S)-tetrah…

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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)	1.42	1.75	-4.58	1	3	0	39	200.278	1	↓ MOL2 SDF SMILES Flexibase

69896879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-ethyl-2-methyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4S)-2-ethyl-2-methyl-4-[(3R)…

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)	1.92	2.43	-4.35	1	3	0	39	214.305	2	↓ MOL2 SDF SMILES Flexibase

69896881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-ethyl-2-methyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4S)-2-ethyl-2-methyl-4-[(3R)…

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)	1.92	2.42	-4.31	1	3	0	39	214.305	2	↓ MOL2 SDF SMILES Flexibase

69896882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-ethyl-2-methyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2R,4R)-2-ethyl-2-methyl-4-[(3R)…

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)	1.92	2.44	-4.25	1	3	0	39	214.305	2	↓ MOL2 SDF SMILES Flexibase

69896884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-ethyl-2-methyl-4-[(3R)-tetrahydrofuran-3-yl]tetrahydropyran-4-ol (2S,4R)-2-ethyl-2-methyl-4-[(3R)…

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)	1.92	2.48	-4.33	1	3	0	39	214.305	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 262532
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 = 262532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=262532&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": "262532"        

    });
</script>

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