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ZINC Item

Suppliers, Protomers, & Similar Substances

36966266

Analogs

44613950
44613952

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(3-ethyl-5-methyl-isoxazo…

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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)	-1.49	5.98	-55.47	0	6	-1	86	251.262	3	↓ MOL2 SDF SMILES Flexibase

36966267

Analogs

44613950
44613952

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(3-ethyl-5-methyl-isoxazo…

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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)	-1.49	6.09	-56.68	0	6	-1	86	251.262	3	↓ MOL2 SDF SMILES Flexibase

36974375

Analogs

39984802
40465273
44613068
44613071
44869641

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5-isopropyl-3-methyl-isoxazole-4-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(5-isopropyl-3-methyl-iso…

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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	6.64	-56.52	0	6	-1	86	265.289	3	↓ MOL2 SDF SMILES Flexibase

36974377

Analogs

39984802
40465273
44613068
44613071
44869641

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(5-isopropyl-3-methyl-isoxazole-4-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(5-isopropyl-3-methyl-iso…

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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	6.74	-56.22	0	6	-1	86	265.289	3	↓ MOL2 SDF SMILES Flexibase

36976228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-(3-ethyl-5-methyl-isox…

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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)	-2.40	2.77	-55.32	1	7	-1	107	267.261	3	↓ MOL2 SDF SMILES Flexibase

36976230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-(3-ethyl-5-methyl-isox…

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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)	-2.40	2.77	-56.3	1	7	-1	107	267.261	3	↓ MOL2 SDF SMILES Flexibase

36976232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-(3-ethyl-5-methyl-isox…

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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)	-2.40	3.13	-57.57	1	7	-1	107	267.261	3	↓ MOL2 SDF SMILES Flexibase

36976234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-(3-ethyl-5-methyl-isox…

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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)	-2.40	3.13	-57.25	1	7	-1	107	267.261	3	↓ MOL2 SDF SMILES Flexibase

62912727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(5-methylisoxazole-4-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(5-methylisoxazo…

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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)	-0.47	4.46	-49.78	0	6	-1	86	237.235	2	↓ MOL2 SDF SMILES Flexibase

62912728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(5-methylisoxazole-4-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(5-methylisoxazo…

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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)	-0.47	4.52	-46.68	0	6	-1	86	237.235	2	↓ MOL2 SDF SMILES Flexibase

62913023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-dimethylisoxazole-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(3,5-dimethylisoxazole-4-…

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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)	-0.25	5.35	-49.23	0	6	-1	86	251.262	2	↓ MOL2 SDF SMILES Flexibase

62913024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,5-dimethylisoxazole-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(3,5-dimethylisoxazole-4-…

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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)	-0.25	5.42	-50.42	0	6	-1	86	251.262	2	↓ MOL2 SDF SMILES Flexibase

62913501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-isopropyl-3-methyl-isoxazole-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(5-isopropyl-3-methyl-iso…

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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)	0.81	6.73	-48.33	0	6	-1	86	279.316	3	↓ MOL2 SDF SMILES Flexibase

62913502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-isopropyl-3-methyl-isoxazole-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(5-isopropyl-3-methyl-iso…

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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)	0.81	6.79	-51.07	0	6	-1	86	279.316	3	↓ MOL2 SDF SMILES Flexibase

62913801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(3-ethyl-5-methyl-isoxazo…

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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	6.07	-48.92	0	6	-1	86	265.289	3	↓ MOL2 SDF SMILES Flexibase

62913802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(3-ethyl-5-methyl-isoxazo…

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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	6.14	-50.84	0	6	-1	86	265.289	3	↓ MOL2 SDF SMILES Flexibase

62914334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(5-methylisoxazole-4-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(5-methylisoxazol…

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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)	-0.14	4.98	-41.38	0	6	-1	86	251.262	3	↓ MOL2 SDF SMILES Flexibase

62914335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(5-methylisoxazole-4-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(5-methylisoxazol…

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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)	-0.14	5.02	-46.38	0	6	-1	86	251.262	3	↓ MOL2 SDF SMILES Flexibase

62914584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,5-dimethylisoxazole-4-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(3,5-dimethylisoxazole-4-…

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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)	0.09	5.89	-45.35	0	6	-1	86	265.289	3	↓ MOL2 SDF SMILES Flexibase

62914585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-dimethylisoxazole-4-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(3,5-dimethylisoxazole-4-…

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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)	0.09	5.91	-50.31	0	6	-1	86	265.289	3	↓ MOL2 SDF SMILES Flexibase

62915090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(5-isopropyl-3-methyl-isoxazole-4-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(5-isopropyl-3-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)	1.14	7.36	-44.7	0	6	-1	86	293.343	4	↓ MOL2 SDF SMILES Flexibase

62915091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(5-isopropyl-3-methyl-isoxazole-4-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(5-isopropyl-3-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)	1.14	7.26	-50.23	0	6	-1	86	293.343	4	↓ MOL2 SDF SMILES Flexibase

62915422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(3-ethyl-5-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)	0.66	6.65	-49.99	0	6	-1	86	279.316	4	↓ MOL2 SDF SMILES Flexibase

62915423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(3-ethyl-5-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)	0.66	6.64	-46.44	0	6	-1	86	279.316	4	↓ MOL2 SDF SMILES Flexibase

62919496

Analogs

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Popular Name: (3S)-1-(5-methylisoxazole-4-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(5-methylisoxazole-4-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)	0.42	5.74	-41.59	0	6	-1	86	265.289	4	↓ MOL2 SDF SMILES Flexibase

62919499

Analogs

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Popular Name: (3R)-1-(5-methylisoxazole-4-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(5-methylisoxazole-4-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)	0.42	5.79	-46.59	0	6	-1	86	265.289	4	↓ MOL2 SDF SMILES Flexibase

62920780

Analogs

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Popular Name: (3S)-1-(3,5-dimethylisoxazole-4-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(3,5-dimethylisoxazole-4-…

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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	6.64	-45.7	0	6	-1	86	279.316	4	↓ MOL2 SDF SMILES Flexibase

62920783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-dimethylisoxazole-4-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(3,5-dimethylisoxazole-4-…

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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	6.69	-50.65	0	6	-1	86	279.316	4	↓ MOL2 SDF SMILES Flexibase

62923133

Analogs

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Popular Name: (3S)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(3-ethyl-5-methyl-isoxazo…

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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)	1.22	7.34	-44.48	0	6	-1	86	293.343	5	↓ MOL2 SDF SMILES Flexibase

62923136

Analogs

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Popular Name: (3R)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(3-ethyl-5-methyl-isoxazo…

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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)	1.22	7.24	-51.51	0	6	-1	86	293.343	5	↓ MOL2 SDF SMILES Flexibase

67755273

Analogs

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Popular Name: (2S,4S)-4-amino-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)-N-isopropyl-pyrrolidine-2-carboxamide (2S,4S)-4-amino-1-(3-ethyl-5-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)	-0.91	3.59	-68.85	4	7	1	103	309.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	3.29	-16.72	3	7	0	101	308.382	4	↓ MOL2 SDF SMILES Flexibase

42144246

Analogs

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Popular Name: 2-[(2R)-1-(5-methylisoxazole-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(5-methylisoxazole-4-c…

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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)	-0.56	5.88	-60.45	0	6	-1	86	237.235	3	↓ MOL2 SDF SMILES Flexibase

42144247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(5-methylisoxazole-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(5-methylisoxazole-4-c…

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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)	-0.56	6.03	-61.3	0	6	-1	86	237.235	3	↓ MOL2 SDF SMILES Flexibase

42144558

Analogs

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Popular Name: 2-[(2R)-1-(3,5-dimethylisoxazole-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(3,5-dimethylisoxazole…

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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	5.69	-51.1	0	6	-1	86	251.262	3	↓ MOL2 SDF SMILES Flexibase

42144559

Analogs

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Popular Name: 2-[(2S)-1-(3,5-dimethylisoxazole-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(3,5-dimethylisoxazole…

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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	5.67	-51.26	0	6	-1	86	251.262	3	↓ MOL2 SDF SMILES Flexibase

42144721

Analogs

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Popular Name: 2-[(2R)-1-(5-isopropyl-3-methyl-isoxazole-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(5-isopropyl-3-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)	0.72	7.07	-50.98	0	6	-1	86	279.316	4	↓ MOL2 SDF SMILES Flexibase

42144722

Analogs

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Popular Name: 2-[(2S)-1-(5-isopropyl-3-methyl-isoxazole-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(5-isopropyl-3-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)	0.72	7.03	-51.01	0	6	-1	86	279.316	4	↓ MOL2 SDF SMILES Flexibase

42145011

Analogs

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Popular Name: 2-[(2R)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(3-ethyl-5-methyl-isox…

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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)	0.24	6.41	-51.15	0	6	-1	86	265.289	4	↓ MOL2 SDF SMILES Flexibase

42145012

Analogs

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Popular Name: 2-[(2S)-1-(3-ethyl-5-methyl-isoxazole-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(3-ethyl-5-methyl-isox…

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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)	0.24	6.39	-51.29	0	6	-1	86	265.289	4	↓ MOL2 SDF SMILES Flexibase

42433579

Analogs

42433580

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Popular Name: [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylisoxazol-4-yl)methanone [(2R)-2-(hydroxymethyl)pyrrolidi…

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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)	-0.70	1.03	-8.75	1	5	0	67	210.233	2	↓ MOL2 SDF SMILES Flexibase

42433580

Analogs

42433579

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Popular Name: [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylisoxazol-4-yl)methanone [(2S)-2-(hydroxymethyl)pyrrolidi…

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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)	-0.70	1.06	-8.85	1	5	0	67	210.233	2	↓ MOL2 SDF SMILES Flexibase

42434012

Analogs

42434013

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Popular Name: [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-isopropyl-3-methyl-isoxazol-4-yl)methanone [(2R)-2-(hydroxymethyl)pyrrolidi…

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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	3.3	-9.44	1	5	0	67	252.314	3	↓ MOL2 SDF SMILES Flexibase

42434013

Analogs

42434012

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-isopropyl-3-methyl-isoxazol-4-yl)methanone [(2S)-2-(hydroxymethyl)pyrrolidi…

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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	3.3	-9.56	1	5	0	67	252.314	3	↓ MOL2 SDF SMILES Flexibase

42434216

Analogs

42434217

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethyl-5-methyl-isoxazol-4-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (3-ethyl-5-methyl-isoxazol-4-yl)…

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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)	0.09	2.63	-9.54	1	5	0	67	238.287	3	↓ MOL2 SDF SMILES Flexibase

42434217

Analogs

42434216

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethyl-5-methyl-isoxazol-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (3-ethyl-5-methyl-isoxazol-4-yl)…

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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)	0.09	2.64	-9.76	1	5	0	67	238.287	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 124662
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 = 124662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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": "124662"        

    });
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