ZINC 12

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49627520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[2-[[(2S)-tetrahydropyran-…

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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)	2.52	8.44	-49.44	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[2-[[(2R)-tetrahydropyran-…

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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)	2.52	8.44	-49.44	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[4-[[(2S)-tetrahydropyran-…

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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)	2.74	8.36	-51.51	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627523

Analogs

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Popular Name: (E)-3-[4-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[4-[[(2R)-tetrahydropyran-…

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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)	2.74	8.36	-51.06	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[[(2S)-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)	2.84	8.57	-48.1	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[[(2R)-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)	2.84	8.57	-48.11	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[3-[[(2S)-tetrahydropyran-…

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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)	2.72	8.35	-52.84	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[3-[[(2R)-tetrahydropyran-…

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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)	2.72	8.35	-51.25	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[[(2S)-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)	2.65	8.51	-46.95	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[[(2R)-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)	2.65	8.51	-46.96	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[[(2S)-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)	2.65	8.39	-54.98	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[[(2R)-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)	2.65	8.39	-52.51	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

19433617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]benzonitrile 2-[[(2S)-tetrahydropyran-2-yl]me…

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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)	2.48	6.94	-6.32	0	3	0	42	231.295	4	↓ MOL2 SDF SMILES Flexibase

19433619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]benzonitrile 2-[[(2R)-tetrahydropyran-2-yl]me…

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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)	2.48	6.94	-6.32	0	3	0	42	231.295	4	↓ MOL2 SDF SMILES Flexibase

36964842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]aniline 4-chloro-3-[[(2S)-tetrahydropyra…

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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)	2.45	5.02	-4.92	2	3	0	44	255.745	4	↓ MOL2 SDF SMILES Flexibase

36964843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]aniline 4-chloro-3-[[(2R)-tetrahydropyra…

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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)	2.45	5.02	-4.92	2	3	0	44	255.745	4	↓ MOL2 SDF SMILES Flexibase

37065714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-3-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]aniline 4-ethoxy-3-[[(2S)-tetrahydropyra…

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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	4.82	-6.18	2	4	0	54	265.353	6	↓ MOL2 SDF SMILES Flexibase

37065715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-3-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]aniline 4-ethoxy-3-[[(2R)-tetrahydropyra…

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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	4.82	-6.18	2	4	0	54	265.353	6	↓ MOL2 SDF SMILES Flexibase

57733890

Analogs

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Popular Name: N-(5-methoxypentyl)-N'-[3-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]oxamide N-(5-methoxypentyl)-N'-[3-[[(2S)…

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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)	2.06	5.27	-11.76	2	7	0	86	392.496	12	↓ MOL2 SDF SMILES Flexibase

57733893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methoxypentyl)-N'-[3-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]oxamide N-(5-methoxypentyl)-N'-[3-[[(2R)…

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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)	2.06	5.27	-10.88	2	7	0	86	392.496	12	↓ MOL2 SDF SMILES Flexibase

37274989

Analogs

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Popular Name: 3-amino-4-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]benzamide 3-amino-4-[[(2S)-tetrahydropyran…

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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)	1.00	1.39	-10.43	4	5	0	88	264.325	5	↓ MOL2 SDF SMILES Flexibase

37274991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]benzamide 3-amino-4-[[(2R)-tetrahydropyran…

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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)	1.00	1.39	-10.43	4	5	0	88	264.325	5	↓ MOL2 SDF SMILES Flexibase

37315242

Analogs

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Popular Name: 1-[4-methoxy-3-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]ethanone 1-[4-methoxy-3-[[(2S)-tetrahydro…

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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)	2.65	6.44	-12.68	0	4	0	45	278.348	6	↓ MOL2 SDF SMILES Flexibase

37315243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-methoxy-3-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]ethanone 1-[4-methoxy-3-[[(2R)-tetrahydro…

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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)	2.65	6.44	-12.69	0	4	0	45	278.348	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1389
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 = 1389 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1389&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": "1389"        

    });
</script>

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