ZINC 12

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)	1.88	5.51	-8.62	0	6	0	53	403.498	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	7.85	-55.75	1	6	1	54	404.506	2	↓ MOL2 SDF SMILES Flexibase

35638394

Analogs

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Popular Name: [(3R)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanon [(3R)-4-(4-fluorobenzoyl)-8-meth…

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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)	1.88	7.11	-14.33	0	6	0	53	403.498	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	9.47	-48.95	1	6	1	54	404.506	2	↓ MOL2 SDF SMILES Flexibase

35638417

Analogs

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Popular Name: [(3S)-4-(2-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanon [(3S)-4-(2-chlorobenzoyl)-8-meth…

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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)	2.35	7.39	-19.79	0	6	0	53	419.953	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	9.75	-61.69	1	6	1	54	420.961	2	↓ MOL2 SDF SMILES Flexibase

35638419

Analogs

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Popular Name: [(3R)-4-(2-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanon [(3R)-4-(2-chlorobenzoyl)-8-meth…

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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)	2.35	7.46	-17.38	0	6	0	53	419.953	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	9.82	-49.47	1	6	1	54	420.961	2	↓ MOL2 SDF SMILES Flexibase

35638445

Analogs

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Popular Name: 1-[4-[(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone 1-[4-[(3S)-4-benzoyl-8-methyl-1-…

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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)	1.08	7.94	-19.44	0	7	0	70	413.518	2	↓ MOL2 SDF SMILES Flexibase

35638447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3R)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone 1-[4-[(3R)-4-benzoyl-8-methyl-1-…

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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)	1.08	8.49	-19.38	0	7	0	70	413.518	2	↓ MOL2 SDF SMILES Flexibase

35638512

Analogs

34921083
34921085

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methano [(3S)-4-(3-methoxybenzoyl)-8-met…

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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)	1.75	4.74	-11.75	0	7	0	62	415.534	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	7.09	-62.12	1	7	1	64	416.542	3	↓ MOL2 SDF SMILES Flexibase

35638514

Analogs

34921083
34921085

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methano [(3R)-4-(3-methoxybenzoyl)-8-met…

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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)	1.75	6.34	-19.02	0	7	0	62	415.534	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.69	-51.3	1	7	1	64	416.542	3	↓ MOL2 SDF SMILES Flexibase

35638799

Analogs

6771253
6771252
6771250

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,9R)-4-(2,6-dimethoxybenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1- [(3S,5R,9R)-4-(2,6-dimethoxybenz…

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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)	1.97	6.79	-18.56	0	8	0	72	445.56	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	9.15	-58.74	1	8	1	73	446.568	4	↓ MOL2 SDF SMILES Flexibase

35638801

Analogs

6771253
6771252
6771250

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,9S)-4-(2,6-dimethoxybenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1- [(3S,5R,9S)-4-(2,6-dimethoxybenz…

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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)	1.97	5.62	-11.96	0	8	0	72	445.56	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.97	-54.92	1	8	1	73	446.568	4	↓ MOL2 SDF SMILES Flexibase

35638803

Analogs

6771253
6771252
6771250

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S,9R)-4-(2,6-dimethoxybenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1- [(3S,5S,9R)-4-(2,6-dimethoxybenz…

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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)	1.97	5.62	-12.19	0	8	0	72	445.56	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.97	-55.22	1	8	1	73	446.568	4	↓ MOL2 SDF SMILES Flexibase

35638805

Analogs

6771253
6771252
6771250

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S,9S)-4-(2,6-dimethoxybenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1- [(3S,5S,9S)-4-(2,6-dimethoxybenz…

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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)	1.97	6.79	-18.44	0	8	0	72	445.56	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	9.15	-58.81	1	8	1	73	446.568	4	↓ MOL2 SDF SMILES Flexibase

35638823

Analogs

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Popular Name: 1-[4-[(3S,5R,9R)-4-(3,5-difluorobenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1 1-[4-[(3S,5R,9R)-4-(3,5-difluoro…

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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)	1.57	8.07	-16.43	0	7	0	70	449.498	2	↓ MOL2 SDF SMILES Flexibase

35638825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3S,5R,9S)-4-(3,5-difluorobenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1 1-[4-[(3S,5R,9S)-4-(3,5-difluoro…

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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)	1.57	7.24	-12.74	0	7	0	70	449.498	2	↓ MOL2 SDF SMILES Flexibase

35638827

Analogs

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Popular Name: 1-[4-[(3S,5S,9R)-4-(3,5-difluorobenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1 1-[4-[(3S,5S,9R)-4-(3,5-difluoro…

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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)	1.57	7.24	-12.85	0	7	0	70	449.498	2	↓ MOL2 SDF SMILES Flexibase

35638829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3S,5S,9S)-4-(3,5-difluorobenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1 1-[4-[(3S,5S,9S)-4-(3,5-difluoro…

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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)	1.57	8.07	-16.28	0	7	0	70	449.498	2	↓ MOL2 SDF SMILES Flexibase

35638831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,9R)-4-(3,5-difluorobenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-y [(3S,5R,9R)-4-(3,5-difluorobenzo…

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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	6.72	-12.61	0	6	0	53	421.488	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	9.08	-55.16	1	6	1	54	422.496	2	↓ MOL2 SDF SMILES Flexibase

35638833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,9S)-4-(3,5-difluorobenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-y [(3S,5R,9S)-4-(3,5-difluorobenzo…

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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	5.86	-8.26	0	6	0	53	421.488	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	8.22	-51.99	1	6	1	54	422.496	2	↓ MOL2 SDF SMILES Flexibase

35638835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S,9R)-4-(3,5-difluorobenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-y [(3S,5S,9R)-4-(3,5-difluorobenzo…

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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	5.29	-7.94	0	6	0	53	421.488	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.63	-52.19	1	6	1	54	422.496	2	↓ MOL2 SDF SMILES Flexibase

35638837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S,9S)-4-(3,5-difluorobenzoyl)-9-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-y [(3S,5S,9S)-4-(3,5-difluorobenzo…

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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	6.72	-12.43	0	6	0	53	421.488	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	9.08	-55.15	1	6	1	54	422.496	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20831
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 = 20831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20831&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": "20831"        

    });
</script>

ZINC 12

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