ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61703883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one 3-(2-chlorophenyl)-1-[(3S)-3-hyd…

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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)	2.10	4.54	-10.57	1	3	0	41	253.729	3	↓ MOL2 SDF SMILES Flexibase

61703884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one 3-(2-chlorophenyl)-1-[(3R)-3-hyd…

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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)	2.10	4.52	-11.03	1	3	0	41	253.729	3	↓ MOL2 SDF SMILES Flexibase

61703885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one 1-[(3S)-3-hydroxypyrrolidin-1-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)	1.50	3.43	-11.37	1	4	0	50	249.31	4	↓ MOL2 SDF SMILES Flexibase

61703886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one 1-[(3R)-3-hydroxypyrrolidin-1-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)	1.50	3.42	-12.23	1	4	0	50	249.31	4	↓ MOL2 SDF SMILES Flexibase

61703905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one 1-[(3S)-3-hydroxypyrrolidin-1-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)	1.48	3.49	-11.66	1	4	0	50	249.31	4	↓ MOL2 SDF SMILES Flexibase

61703906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one 1-[(3R)-3-hydroxypyrrolidin-1-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)	1.48	3.47	-12.3	1	4	0	50	249.31	4	↓ MOL2 SDF SMILES Flexibase

61703911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-chloro-4-methyl-phenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one 3-(3-chloro-4-methyl-phenyl)-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)	2.53	5.23	-10.13	1	3	0	41	267.756	3	↓ MOL2 SDF SMILES Flexibase

61703912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-chloro-4-methyl-phenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one 3-(3-chloro-4-methyl-phenyl)-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)	2.53	5.21	-10.96	1	3	0	41	267.756	3	↓ MOL2 SDF SMILES Flexibase

44826255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S)-2-cyano-3-phenyl-propanoyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[(2S)-2-cyano-3-phenyl-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)	1.12	6.54	-19.1	1	5	0	73	285.347	4	↓ MOL2 SDF SMILES Flexibase

44826256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S)-2-cyano-3-phenyl-propanoyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[(2S)-2-cyano-3-phenyl-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)	1.12	6.81	-14.46	1	5	0	73	285.347	4	↓ MOL2 SDF SMILES Flexibase

44826257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2R)-2-cyano-3-phenyl-propanoyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[(2R)-2-cyano-3-phenyl-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)	1.12	6.49	-14.37	1	5	0	73	285.347	4	↓ MOL2 SDF SMILES Flexibase

44826258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-2-cyano-3-phenyl-propanoyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[(2R)-2-cyano-3-phenyl-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)	1.12	6.76	-19.14	1	5	0	73	285.347	4	↓ MOL2 SDF SMILES Flexibase

44828428

Analogs

44832537
44832539

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-benzyl-3-oxo-3-pyrrolidin-1-yl-propanethioamide (2R)-2-benzyl-3-oxo-3-pyrrolidin…

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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)	1.16	6.05	-7.37	2	3	0	46	262.378	4	↓ MOL2 SDF SMILES Flexibase

44828430

Analogs

44832537
44832539

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-benzyl-3-oxo-3-pyrrolidin-1-yl-propanethioamide (2S)-2-benzyl-3-oxo-3-pyrrolidin…

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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)	1.16	6.05	-7.44	2	3	0	46	262.378	4	↓ MOL2 SDF SMILES Flexibase

52919433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(aminomethyl)-3-(4-propoxyphenyl)-1-pyrrolidin-1-yl-propan-1-one (2S)-2-(aminomethyl)-3-(4-propox…

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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)	1.98	6.13	-43.51	3	4	1	57	291.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.81	-10.01	2	4	0	56	290.407	7	↓ MOL2 SDF SMILES Flexibase

52919434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(aminomethyl)-3-(4-propoxyphenyl)-1-pyrrolidin-1-yl-propan-1-one (2R)-2-(aminomethyl)-3-(4-propox…

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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)	1.98	6.25	-48.59	3	4	1	57	291.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	6.65	-7.99	2	4	0	56	290.407	7	↓ MOL2 SDF SMILES Flexibase

52920868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(aminomethyl)-3-(3-propoxyphenyl)-1-pyrrolidin-1-yl-propan-1-one (2S)-2-(aminomethyl)-3-(3-propox…

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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)	1.96	6.13	-41.75	3	4	1	57	291.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.74	-8.6	2	4	0	56	290.407	7	↓ MOL2 SDF SMILES Flexibase

52920869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(aminomethyl)-3-(3-propoxyphenyl)-1-pyrrolidin-1-yl-propan-1-one (2R)-2-(aminomethyl)-3-(3-propox…

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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)	1.96	6.25	-48.05	3	4	1	57	291.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.95	-7.97	2	4	0	56	290.407	7	↓ MOL2 SDF SMILES Flexibase

52946128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(p-tolyl)propan-1-one 1-[(3R)-3-(aminomethyl)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)	1.74	6.15	-53.69	3	3	1	48	247.362	4	↓ MOL2 SDF SMILES Flexibase

52946129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(p-tolyl)propan-1-one 1-[(3S)-3-(aminomethyl)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)	1.74	6.15	-53.69	3	3	1	48	247.362	4	↓ MOL2 SDF SMILES Flexibase

36136313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(2R)-2-amino-3-phenyl-pr…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	5.57	-43.64	3	5	1	68	290.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	5.26	-18.45	2	5	0	67	289.379	4	↓ MOL2 SDF SMILES Flexibase

36136315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(2R)-2-amino-3-phenyl-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)	-0.37	4.84	-45.27	3	5	1	68	290.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	4.52	-15.69	2	5	0	67	289.379	4	↓ MOL2 SDF SMILES Flexibase

36136317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S)-2-amino-3-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(2S)-2-amino-3-phenyl-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)	-0.37	5.6	-44.85	3	5	1	68	290.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	5.3	-16.22	2	5	0	67	289.379	4	↓ MOL2 SDF SMILES Flexibase

36136319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S)-2-amino-3-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(2S)-2-amino-3-phenyl-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)	-0.37	4.87	-44.29	3	5	1	68	290.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	4.56	-15.3	2	5	0	67	289.379	4	↓ MOL2 SDF SMILES Flexibase

36136325

Analogs

37810805
37810806
37810807
37810808
37813903

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-3-amino-3-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(3S)-3-amino-3-phenyl-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)	-1.65	5.81	-44.98	3	5	1	68	290.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.65	5.49	-16.69	2	5	0	67	289.379	4	↓ MOL2 SDF SMILES Flexibase

36136327

Analogs

37810805
37810806
37810807
37810808
37813903

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-3-amino-3-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(3S)-3-amino-3-phenyl-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)	-1.65	5.14	-39.7	3	5	1	68	290.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.65	4.81	-14.33	2	5	0	67	289.379	4	↓ MOL2 SDF SMILES Flexibase

36136329

Analogs

37810805
37810806
37810807
37810808
37813903

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3R)-3-amino-3-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(3R)-3-amino-3-phenyl-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)	-1.65	5.81	-38.94	3	5	1	68	290.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.65	5.49	-17.17	2	5	0	67	289.379	4	↓ MOL2 SDF SMILES Flexibase

36136331

Analogs

37810805
37810806
37810807
37810808
37826683

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-3-amino-3-phenyl-propanoyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(3R)-3-amino-3-phenyl-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)	-1.65	5.14	-45.64	3	5	1	68	290.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.65	4.77	-16.22	2	5	0	67	289.379	4	↓ MOL2 SDF SMILES Flexibase

53663242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(m-tolyl)-1-pyrrolidin-1-yl-propan-1-one 3-(m-tolyl)-1-pyrrolidin-1-yl-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)	2.81	8.18	-7.74	0	2	0	20	217.312	3	↓ MOL2 SDF SMILES Flexibase

53895307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(2-bromophenyl)propanoyl]pyrrolidine-3-carboxamide (3S)-1-[3-(2-bromophenyl)propano…

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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)	1.98	4.61	-16.78	2	4	0	63	325.206	4	↓ MOL2 SDF SMILES Flexibase

53895308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(2-bromophenyl)propanoyl]pyrrolidine-3-carboxamide (3R)-1-[3-(2-bromophenyl)propano…

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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)	1.98	4.59	-17.56	2	4	0	63	325.206	4	↓ MOL2 SDF SMILES Flexibase

36966240

Analogs

44615567
44615570

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(3-bromophenyl)propanoyl]pyrrolidine-2-carboxylic (2R)-1-[3-(3-bromophenyl)propano…

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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)	0.95	8.96	-58.51	0	4	-1	60	325.182	4	↓ MOL2 SDF SMILES Flexibase

36966241

Analogs

44615567
44615570

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(3-bromophenyl)propanoyl]pyrrolidine-2-carboxylic (2S)-1-[3-(3-bromophenyl)propano…

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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)	0.95	9.06	-59.48	0	4	-1	60	325.182	4	↓ MOL2 SDF SMILES Flexibase

36975969

Analogs

36976025
36976027
36976029
36976031
32839163

Draw Identity 99% 90% 80% 70%

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

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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)	0.03	5.58	-59.5	1	5	-1	81	341.181	4	↓ MOL2 SDF SMILES Flexibase

36975971

Analogs

36976025
36976027
36976029
36976031
32839163

Draw Identity 99% 90% 80% 70%

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

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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)	0.03	5.58	-60.6	1	5	-1	81	341.181	4	↓ MOL2 SDF SMILES Flexibase

36975973

Analogs

36976025
36976027
36976029
36976031
32839163

Draw Identity 99% 90% 80% 70%

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

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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)	0.03	5.68	-61.41	1	5	-1	81	341.181	4	↓ MOL2 SDF SMILES Flexibase

36975975

Analogs

36976025
36976027
36976029
36976031
32839163

Draw Identity 99% 90% 80% 70%

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

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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)	0.03	5.68	-60.7	1	5	-1	81	341.181	4	↓ MOL2 SDF SMILES Flexibase

36976025

Analogs

36976027
36976029
36976031
36976115
36976117

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid 1-[3-(3,4-difluorophenyl)propano…

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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)	-0.49	5.08	-59.52	1	5	-1	81	298.265	4	↓ MOL2 SDF SMILES Flexibase

36976027

Analogs

36976029
36976031
36976115
36976117
36976121

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid 1-[3-(3,4-difluorophenyl)propano…

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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)	-0.49	5.08	-60.55	1	5	-1	81	298.265	4	↓ MOL2 SDF SMILES Flexibase

36976029

Analogs

36976031
36976115
36976117
36976121
36980029

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid 1-[3-(3,4-difluorophenyl)propano…

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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)	-0.49	5.18	-61.54	1	5	-1	81	298.265	4	↓ MOL2 SDF SMILES Flexibase

36976031

Analogs

36976115
36976117
36976121
36980029
36980031

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid 1-[3-(3,4-difluorophenyl)propano…

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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)	-0.49	5.18	-61.08	1	5	-1	81	298.265	4	↓ MOL2 SDF SMILES Flexibase

36976115

Analogs

36976025
36976027
36976029

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[3-(3-chloro-4-methyl-phenyl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-[3-(3-chloro-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)	0.30	6.06	-59.73	1	5	-1	81	310.757	4	↓ MOL2 SDF SMILES Flexibase

36976117

Analogs

36976025
36976027
36976029

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[3-(3-chloro-4-methyl-phenyl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-[3-(3-chloro-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)	0.30	6.06	-60.87	1	5	-1	81	310.757	4	↓ MOL2 SDF SMILES Flexibase

36976119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[3-(3-chloro-4-methyl-phenyl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-[3-(3-chloro-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)	0.30	6.16	-61.64	1	5	-1	81	310.757	4	↓ MOL2 SDF SMILES Flexibase

36976121

Analogs

36976025
36976027
36976029

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[3-(3-chloro-4-methyl-phenyl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-[3-(3-chloro-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)	0.30	6.16	-60.96	1	5	-1	81	310.757	4	↓ MOL2 SDF SMILES Flexibase

36976435

Analogs

32839163

Draw Identity 99% 90% 80% 70%

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

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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)	-0.30	5.64	-61.26	1	5	-1	81	276.312	4	↓ MOL2 SDF SMILES Flexibase

36976437

Analogs

32839163

Draw Identity 99% 90% 80% 70%

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

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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)	-0.30	5.64	-62.25	1	5	-1	81	276.312	4	↓ MOL2 SDF SMILES Flexibase

36976439

Analogs

32839163

Draw Identity 99% 90% 80% 70%

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

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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)	-0.30	5.74	-61.62	1	5	-1	81	276.312	4	↓ MOL2 SDF SMILES Flexibase

36976441

Analogs

32839163

Draw Identity 99% 90% 80% 70%

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

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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)	-0.30	5.74	-60.61	1	5	-1	81	276.312	4	↓ MOL2 SDF SMILES Flexibase

56693326

Analogs

41246875

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-benzyl-2-oxo-2-pyrrolidin-1-yl-ethyl]propane-1-sulfonamide N-[(1R)-1-benzyl-2-oxo-2-pyrroli…

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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)	1.90	5.14	-18.73	1	5	0	66	324.446	7	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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