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ZINC Item

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52879002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(2S)-1,4-dioxane-2-carb…

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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)	0.32	5.24	-59.05	1	6	-1	88	278.284	4	↓ MOL2 SDF SMILES Flexibase

52879004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(2S)-1,4-dioxane-2-carb…

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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)	0.32	5.24	-58.56	1	6	-1	88	278.284	4	↓ MOL2 SDF SMILES Flexibase

52879006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(2R)-1,4-dioxane-2-carb…

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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)	0.32	5.23	-58.6	1	6	-1	88	278.284	4	↓ MOL2 SDF SMILES Flexibase

52879007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(2R)-1,4-dioxane-2-carb…

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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)	0.32	5.25	-59.05	1	6	-1	88	278.284	4	↓ MOL2 SDF SMILES Flexibase

52898617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[4-(2-aminoethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide (2S)-N-[[4-(2-aminoethyl)phenyl]…

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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)	-0.57	2.51	-54.39	4	5	1	75	265.333	5	↓ MOL2 SDF SMILES Flexibase

52898619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[4-(2-aminoethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide (2R)-N-[[4-(2-aminoethyl)phenyl]…

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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)	-0.57	2.51	-54.39	4	5	1	75	265.333	5	↓ MOL2 SDF SMILES Flexibase

36969627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(2S)-1,4-dioxane-2-carbonyl]amino]-3-phenyl-propanoic (3R)-3-[[(2S)-1,4-dioxane-2-carb…

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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)	-0.76	4.98	-55.94	1	6	-1	88	278.284	5	↓ MOL2 SDF SMILES Flexibase

36969630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(2S)-1,4-dioxane-2-carbonyl]amino]-3-phenyl-propanoic (3S)-3-[[(2S)-1,4-dioxane-2-carb…

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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)	-0.76	5	-55.88	1	6	-1	88	278.284	5	↓ MOL2 SDF SMILES Flexibase

36969631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]-3-phenyl-propanoic (3R)-3-[[(2R)-1,4-dioxane-2-carb…

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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)	-0.76	4.98	-55.89	1	6	-1	88	278.284	5	↓ MOL2 SDF SMILES Flexibase

36969634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]-3-phenyl-propanoic (3S)-3-[[(2R)-1,4-dioxane-2-carb…

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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)	-0.76	5	-56.04	1	6	-1	88	278.284	5	↓ MOL2 SDF SMILES Flexibase

62999951

Analogs

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Popular Name: (2S)-N-[(1S)-2-hydroxy-1-phenyl-ethyl]-1,4-dioxane-2-carboxamide (2S)-N-[(1S)-2-hydroxy-1-phenyl-…

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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)	0.00	1.37	-9.96	2	5	0	68	251.282	4	↓ MOL2 SDF SMILES Flexibase

62999952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-2-hydroxy-1-phenyl-ethyl]-1,4-dioxane-2-carboxamide (2S)-N-[(1R)-2-hydroxy-1-phenyl-…

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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)	0.00	1.37	-9.92	2	5	0	68	251.282	4	↓ MOL2 SDF SMILES Flexibase

62999953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-2-hydroxy-1-phenyl-ethyl]-1,4-dioxane-2-carboxamide (2R)-N-[(1S)-2-hydroxy-1-phenyl-…

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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)	0.00	1.37	-9.91	2	5	0	68	251.282	4	↓ MOL2 SDF SMILES Flexibase

62999954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-2-hydroxy-1-phenyl-ethyl]-1,4-dioxane-2-carboxamide (2R)-N-[(1R)-2-hydroxy-1-phenyl-…

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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)	0.00	1.37	-9.97	2	5	0	68	251.282	4	↓ MOL2 SDF SMILES Flexibase

55099353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,4-dioxane-2-carboxamide (2S)-N-isopropyl-N-[(2,4,5-trime…

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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	5.58	-14.12	0	7	0	66	353.415	7	↓ MOL2 SDF SMILES Flexibase

55099355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,4-dioxane-2-carboxamide (2R)-N-isopropyl-N-[(2,4,5-trime…

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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	5.09	-13.11	0	7	0	66	353.415	7	↓ MOL2 SDF SMILES Flexibase

69704536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-dimethylaminophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide (2S)-N-[(4-dimethylaminophenyl)m…

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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	7.17	-12.09	0	5	0	42	346.349	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	7.93	-25.16	1	5	0	43	347.357	6	↓ MOL2 SDF SMILES Flexibase

69704539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-dimethylaminophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide (2R)-N-[(4-dimethylaminophenyl)m…

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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	7.13	-11.48	0	5	0	42	346.349	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	7.9	-25.12	1	5	0	43	347.357	6	↓ MOL2 SDF SMILES Flexibase

69742038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-chloro-4-fluoro-phenyl)methyl]-N-(2-methoxyethyl)-1,4-dioxane-2-carboxamide (2S)-N-[(2-chloro-4-fluoro-pheny…

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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)	1.45	6.19	-13.57	0	5	0	48	331.771	6	↓ MOL2 SDF SMILES Flexibase

69742040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2-chloro-4-fluoro-phenyl)methyl]-N-(2-methoxyethyl)-1,4-dioxane-2-carboxamide (2R)-N-[(2-chloro-4-fluoro-pheny…

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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)	1.45	6.24	-13.63	0	5	0	48	331.771	6	↓ MOL2 SDF SMILES Flexibase

48927484

Analogs

37997978
37997979

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-methylsulfanylphenyl)methyl]-1,4-dioxane-2-carboxamide (2S)-N-[(4-methylsulfanylphenyl)…

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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)	0.88	4.72	-10.39	1	4	0	48	267.35	4	↓ MOL2 SDF SMILES Flexibase

48927486

Analogs

37997978
37997979

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-methylsulfanylphenyl)methyl]-1,4-dioxane-2-carboxamide (2R)-N-[(4-methylsulfanylphenyl)…

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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)	0.88	4.72	-10.36	1	4	0	48	267.35	4	↓ MOL2 SDF SMILES Flexibase

48942711

Analogs

37997950
37997951
37998026
37998027
37998064

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-ethoxyphenyl)methyl]-1,4-dioxane-2-carboxamide (2S)-N-[(2-ethoxyphenyl)methyl]-…

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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)	0.83	3.96	-10.69	1	5	0	57	265.309	5	↓ MOL2 SDF SMILES Flexibase

48942713

Analogs

37997950
37997951
37998026
37998027
37998064

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2-ethoxyphenyl)methyl]-1,4-dioxane-2-carboxamide (2R)-N-[(2-ethoxyphenyl)methyl]-…

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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)	0.83	3.96	-10.94	1	5	0	57	265.309	5	↓ MOL2 SDF SMILES Flexibase

49304013

Analogs

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Popular Name: (2S)-N-(1-methyl-1-phenyl-ethyl)-1,4-dioxane-2-carboxamide (2S)-N-(1-methyl-1-phenyl-ethyl)…

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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)	1.45	4.83	-8.93	1	4	0	48	249.31	3	↓ MOL2 SDF SMILES Flexibase

49304016

Analogs

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Popular Name: (2R)-N-(1-methyl-1-phenyl-ethyl)-1,4-dioxane-2-carboxamide (2R)-N-(1-methyl-1-phenyl-ethyl)…

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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)	1.45	4.83	-8.93	1	4	0	48	249.31	3	↓ MOL2 SDF SMILES Flexibase

49305661

Analogs

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Popular Name: (2S)-N-[(3-methoxy-4-methyl-phenyl)methyl]-1,4-dioxane-2-carboxamide (2S)-N-[(3-methoxy-4-methyl-phen…

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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)	0.88	3.74	-10.6	1	5	0	57	265.309	4	↓ MOL2 SDF SMILES Flexibase

49305664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3-methoxy-4-methyl-phenyl)methyl]-1,4-dioxane-2-carboxamide (2R)-N-[(3-methoxy-4-methyl-phen…

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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)	0.88	3.74	-10.57	1	5	0	57	265.309	4	↓ MOL2 SDF SMILES Flexibase

49319813

Analogs

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Popular Name: (2S)-N-[[3-(ethoxymethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide (2S)-N-[[3-(ethoxymethyl)phenyl]…

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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)	0.75	4.38	-10.34	1	5	0	57	279.336	6	↓ MOL2 SDF SMILES Flexibase

49319815

Analogs

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Popular Name: (2R)-N-[[3-(ethoxymethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide (2R)-N-[[3-(ethoxymethyl)phenyl]…

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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)	0.75	4.38	-10.27	1	5	0	57	279.336	6	↓ MOL2 SDF SMILES Flexibase

49345381

Analogs

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Popular Name: (2S)-N-[(4-bromo-2-chloro-phenyl)methyl]-1,4-dioxane-2-carboxamide (2S)-N-[(4-bromo-2-chloro-phenyl…

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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)	1.86	4.76	-9.54	1	4	0	48	334.597	3	↓ MOL2 SDF SMILES Flexibase

49345385

Analogs

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Popular Name: (2R)-N-[(4-bromo-2-chloro-phenyl)methyl]-1,4-dioxane-2-carboxamide (2R)-N-[(4-bromo-2-chloro-phenyl…

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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)	1.86	4.76	-9.3	1	4	0	48	334.597	3	↓ MOL2 SDF SMILES Flexibase

49375234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-N-[(4-nitrophenyl)methyl]-1,4-dioxane-2-carboxamide (2S)-N-methyl-N-[(4-nitrophenyl)…

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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)	0.65	6.28	-15.27	0	7	0	85	280.28	4	↓ MOL2 SDF SMILES Flexibase

49375236

Analogs

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Popular Name: (2R)-N-methyl-N-[(4-nitrophenyl)methyl]-1,4-dioxane-2-carboxamide (2R)-N-methyl-N-[(4-nitrophenyl)…

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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)	0.65	6.28	-15.66	0	7	0	85	280.28	4	↓ MOL2 SDF SMILES Flexibase

49401851

Analogs

37998092
37998093

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Popular Name: (2S)-N-[(3-nitrophenyl)methyl]-1,4-dioxane-2-carboxamide (2S)-N-[(3-nitrophenyl)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)	0.38	4.41	-14.91	1	7	0	93	266.253	4	↓ MOL2 SDF SMILES Flexibase

49401854

Analogs

37998092
37998093

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3-nitrophenyl)methyl]-1,4-dioxane-2-carboxamide (2R)-N-[(3-nitrophenyl)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)	0.38	4.41	-14.61	1	7	0	93	266.253	4	↓ MOL2 SDF SMILES Flexibase

37716585

Analogs

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Popular Name: 3-[[[(2S)-1,4-dioxane-2-carbonyl]amino]methyl]benzoic 3-[[[(2S)-1,4-dioxane-2-carbonyl…

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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)	0.33	4.25	-54.56	1	6	-1	88	264.257	4	↓ MOL2 SDF SMILES Flexibase

37716586

Analogs

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Popular Name: 3-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]benzoic 3-[[[(2R)-1,4-dioxane-2-carbonyl…

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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)	0.33	4.25	-54.02	1	6	-1	88	264.257	4	↓ MOL2 SDF SMILES Flexibase

41868911

Analogs

41868913
41868915
41868917

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Popular Name: (2S)-N-[(1S)-2,2-dimethyl-1-phenyl-propyl]-1,4-dioxane-2-carboxamide (2S)-N-[(1S)-2,2-dimethyl-1-phen…

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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)	2.33	6.08	-9.01	1	4	0	48	277.364	4	↓ MOL2 SDF SMILES Flexibase

41868913

Analogs

41868915
41868917
41868911

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-2,2-dimethyl-1-phenyl-propyl]-1,4-dioxane-2-carboxamide (2S)-N-[(1R)-2,2-dimethyl-1-phen…

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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)	2.33	6.08	-9.12	1	4	0	48	277.364	4	↓ MOL2 SDF SMILES Flexibase

41868915

Analogs

41868917
41868911
41868913

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-2,2-dimethyl-1-phenyl-propyl]-1,4-dioxane-2-carboxamide (2R)-N-[(1S)-2,2-dimethyl-1-phen…

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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)	2.33	6.08	-9.14	1	4	0	48	277.364	4	↓ MOL2 SDF SMILES Flexibase

41868917

Analogs

41868911
41868913
41868915

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-2,2-dimethyl-1-phenyl-propyl]-1,4-dioxane-2-carboxamide (2R)-N-[(1R)-2,2-dimethyl-1-phen…

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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)	2.33	6.08	-9	1	4	0	48	277.364	4	↓ MOL2 SDF SMILES Flexibase

42026277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-ureidophenyl)methyl]-1,4-dioxane-2-carboxamide (2S)-N-[(4-ureidophenyl)methyl]-…

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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)	-0.42	-0.23	-16.93	4	7	0	103	279.296	4	↓ MOL2 SDF SMILES Flexibase

42026282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-ureidophenyl)methyl]-1,4-dioxane-2-carboxamide (2R)-N-[(4-ureidophenyl)methyl]-…

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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)	-0.42	-0.23	-17.09	4	7	0	103	279.296	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29588
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 = 29588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29588&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": "29588"        

    });
</script>

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