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ZINC Item

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36974352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(4-bromophenoxy)propanoyl]pyrrolidine-2-carboxylic (2R)-1-[3-(4-bromophenoxy)propan…

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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)	0.60	7.8	-57.85	0	5	-1	70	341.181	5	↓ MOL2 SDF SMILES Flexibase

36974354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(4-bromophenoxy)propanoyl]pyrrolidine-2-carboxylic (2S)-1-[3-(4-bromophenoxy)propan…

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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)	0.60	7.89	-57.11	0	5	-1	70	341.181	5	↓ MOL2 SDF SMILES Flexibase

36974398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(3,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic (2R)-1-[3-(3,4-dichlorophenoxy)p…

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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	8.15	-59.29	0	5	-1	70	331.175	5	↓ MOL2 SDF SMILES Flexibase

36974400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(3,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic (2S)-1-[3-(3,4-dichlorophenoxy)p…

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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	8.25	-58.59	0	5	-1	70	331.175	5	↓ MOL2 SDF SMILES Flexibase

36975952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[3-(3-bromophenoxy)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-[3-(3-bromophenoxy)pro…

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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	4.41	-61.71	1	6	-1	90	357.18	5	↓ MOL2 SDF SMILES Flexibase

36975954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[3-(3-bromophenoxy)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-[3-(3-bromophenoxy)pro…

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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	4.41	-62.78	1	6	-1	90	357.18	5	↓ MOL2 SDF SMILES Flexibase

36975956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[3-(3-bromophenoxy)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-[3-(3-bromophenoxy)pro…

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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	4.5	-62.06	1	6	-1	90	357.18	5	↓ MOL2 SDF SMILES Flexibase

36975959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[3-(3-bromophenoxy)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-[3-(3-bromophenoxy)pro…

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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	4.5	-61.02	1	6	-1	90	357.18	5	↓ MOL2 SDF SMILES Flexibase

36976309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[3-(2-fluorophenoxy)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-[3-(2-fluorophenoxy)pr…

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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	3.86	-60.71	1	6	-1	90	296.274	5	↓ MOL2 SDF SMILES Flexibase

36976311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[3-(2-fluorophenoxy)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-[3-(2-fluorophenoxy)pr…

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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	3.86	-61.56	1	6	-1	90	296.274	5	↓ MOL2 SDF SMILES Flexibase

36976314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[3-(2-fluorophenoxy)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-[3-(2-fluorophenoxy)pr…

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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	3.96	-60.88	1	6	-1	90	296.274	5	↓ MOL2 SDF SMILES Flexibase

36976317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[3-(2-fluorophenoxy)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-[3-(2-fluorophenoxy)pr…

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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	3.96	-60.11	1	6	-1	90	296.274	5	↓ MOL2 SDF SMILES Flexibase

36976327

Analogs

37449735
37449736
37449737
37449738

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-[3-(4-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)	-0.67	4.46	-60.95	1	6	-1	90	292.311	5	↓ MOL2 SDF SMILES Flexibase

36976329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-[3-(4-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)	-0.67	4.46	-62.01	1	6	-1	90	292.311	5	↓ MOL2 SDF SMILES Flexibase

36976331

Analogs

37449735
37449736
37449737
37449738

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-[3-(4-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)	-0.67	4.56	-61.31	1	6	-1	90	292.311	5	↓ MOL2 SDF SMILES Flexibase

36976334

Analogs

37449735
37449736
37449737
37449738

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-[3-(4-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)	-0.67	4.56	-60.34	1	6	-1	90	292.311	5	↓ MOL2 SDF SMILES Flexibase

62912805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[3-(3-methylphen…

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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)	2.03	7.94	-51.55	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62912806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[3-(3-methylphen…

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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)	2.03	8	-54.71	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62912807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(3-phenoxypropan…

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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)	1.61	7.25	-51.78	0	5	-1	70	276.312	5	↓ MOL2 SDF SMILES Flexibase

62912808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(3-phenoxypropan…

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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)	1.61	7.32	-54.67	0	5	-1	70	276.312	5	↓ MOL2 SDF SMILES Flexibase

62913133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(3-fluorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3-fluorophenoxy)propa…

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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	7.32	-50.56	0	5	-1	70	294.302	5	↓ MOL2 SDF SMILES Flexibase

62913134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(3-fluorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3-fluorophenoxy)propa…

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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	7.39	-53.15	0	5	-1	70	294.302	5	↓ MOL2 SDF SMILES Flexibase

62913157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(2-chlorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(2-chlorophenoxy)propa…

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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)	2.24	7.81	-51.32	0	5	-1	70	310.757	5	↓ MOL2 SDF SMILES Flexibase

62913158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(2-chlorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(2-chlorophenoxy)propa…

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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)	2.24	7.88	-54.11	0	5	-1	70	310.757	5	↓ MOL2 SDF SMILES Flexibase

62913193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(4-fluorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(4-fluorophenoxy)propa…

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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)	1.77	7.32	-51.01	0	5	-1	70	294.302	5	↓ MOL2 SDF SMILES Flexibase

62913194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(4-fluorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(4-fluorophenoxy)propa…

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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)	1.77	7.4	-53.66	0	5	-1	70	294.302	5	↓ MOL2 SDF SMILES Flexibase

62913227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(3-bromophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3-bromophenoxy)propan…

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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)	2.39	7.88	-50.27	0	5	-1	70	355.208	5	↓ MOL2 SDF SMILES Flexibase

62913228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(3-bromophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3-bromophenoxy)propan…

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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)	2.39	7.95	-52.93	0	5	-1	70	355.208	5	↓ MOL2 SDF SMILES Flexibase

62913573

Analogs

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Popular Name: (3S)-1-[3-(4-bromophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(4-bromophenoxy)propan…

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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)	2.42	7.88	-50.6	0	5	-1	70	355.208	5	↓ MOL2 SDF SMILES Flexibase

62913574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(4-bromophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(4-bromophenoxy)propan…

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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)	2.42	7.95	-53.16	0	5	-1	70	355.208	5	↓ MOL2 SDF SMILES Flexibase

62913649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(3-chlorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3-chlorophenoxy)propa…

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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)	2.26	7.77	-50.29	0	5	-1	70	310.757	5	↓ MOL2 SDF SMILES Flexibase

62913650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(3-chlorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3-chlorophenoxy)propa…

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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)	2.26	7.85	-52.97	0	5	-1	70	310.757	5	↓ MOL2 SDF SMILES Flexibase

62913699

Analogs

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Popular Name: (3R)-3-methyl-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[3-(4-methylphen…

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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	7.94	-51.5	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62913700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[3-(4-methylphen…

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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	8.01	-54.7	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62913703

Analogs

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Popular Name: (3R)-3-methyl-1-[3-(2-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[3-(2-methylphen…

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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)	2.01	8.01	-51.7	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62913704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[3-(2-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[3-(2-methylphen…

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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)	2.01	8.08	-54.87	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

62913715

Analogs

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Popular Name: (3S)-1-[3-(2-fluorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(2-fluorophenoxy)propa…

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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	7.33	-52.28	0	5	-1	70	294.302	5	↓ MOL2 SDF SMILES Flexibase

62913716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(2-fluorophenoxy)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(2-fluorophenoxy)propa…

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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	7.4	-54.97	0	5	-1	70	294.302	5	↓ MOL2 SDF SMILES Flexibase

62914398

Analogs

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Popular Name: (3S)-3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(3-phenoxypropano…

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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)	1.94	7.91	-46.87	0	5	-1	70	290.339	6	↓ MOL2 SDF SMILES Flexibase

62914399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(3-phenoxypropano…

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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)	1.94	7.82	-53.88	0	5	-1	70	290.339	6	↓ MOL2 SDF SMILES Flexibase

62964339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminophenoxy)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propan-1-one 3-(2-aminophenoxy)-1-[(3R)-3-(di…

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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)	1.20	5.43	-43.82	3	5	1	60	278.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.02	-9.17	2	5	0	59	277.368	5	↓ MOL2 SDF SMILES Flexibase

62964340

Analogs

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Popular Name: 3-(2-aminophenoxy)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propan-1-one 3-(2-aminophenoxy)-1-[(3S)-3-(di…

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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)	1.20	5.43	-43.83	3	5	1	60	278.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.02	-9.16	2	5	0	59	277.368	5	↓ MOL2 SDF SMILES Flexibase

62964341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenoxy)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propan-1-one 3-(4-aminophenoxy)-1-[(3R)-3-(di…

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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)	0.84	5.3	-43.63	3	5	1	60	278.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	2.89	-9.22	2	5	0	59	277.368	5	↓ MOL2 SDF SMILES Flexibase

62964342

Analogs

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Popular Name: 3-(4-aminophenoxy)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propan-1-one 3-(4-aminophenoxy)-1-[(3S)-3-(di…

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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)	0.84	5.3	-43.64	3	5	1	60	278.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	2.89	-9.21	2	5	0	59	277.368	5	↓ MOL2 SDF SMILES Flexibase

62964343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenoxy)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propan-1-one 3-(3-aminophenoxy)-1-[(3R)-3-(di…

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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)	0.82	5.31	-43.92	3	5	1	60	278.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	2.9	-9.34	2	5	0	59	277.368	5	↓ MOL2 SDF SMILES Flexibase

62964344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenoxy)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propan-1-one 3-(3-aminophenoxy)-1-[(3S)-3-(di…

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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)	0.82	5.31	-43.88	3	5	1	60	278.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	2.9	-9.27	2	5	0	59	277.368	5	↓ MOL2 SDF SMILES Flexibase

65492228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(3-chloro-4-fluoro-phenoxy)propanoyl]pyrrolidine-3-carboxamide (3S)-1-[3-(3-chloro-4-fluoro-phe…

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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)	1.62	3.53	-18.06	2	5	0	73	314.744	5	↓ MOL2 SDF SMILES Flexibase

65492229

Analogs

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Popular Name: (3R)-1-[3-(3-chloro-4-fluoro-phenoxy)propanoyl]pyrrolidine-3-carboxamide (3R)-1-[3-(3-chloro-4-fluoro-phe…

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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)	1.62	3.51	-19.33	2	5	0	73	314.744	5	↓ MOL2 SDF SMILES Flexibase

65530718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(2,5-dichlorophenoxy)propanoyl]pyrrolidine-3-carboxamide (3S)-1-[3-(2,5-dichlorophenoxy)p…

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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)	2.13	4.04	-16.27	2	5	0	73	331.199	5	↓ MOL2 SDF SMILES Flexibase

65530722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(2,5-dichlorophenoxy)propanoyl]pyrrolidine-3-carboxamide (3R)-1-[3-(2,5-dichlorophenoxy)p…

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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)	2.13	4.02	-17.46	2	5	0	73	331.199	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 127907
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 = 127907 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": "127907"        

    });
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