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ZINC Item

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50245633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methylbenzofuran-2-yl)methanone [(3R)-3-(aminomethyl)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)	1.67	5.01	-51.86	3	4	1	61	259.329	2	↓ MOL2 SDF SMILES Flexibase

50245634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methylbenzofuran-2-yl)methanone [(3S)-3-(aminomethyl)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)	1.67	5.02	-51.9	3	4	1	61	259.329	2	↓ MOL2 SDF SMILES Flexibase

50245656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(7-bromobenzofuran-2-yl)methanone [(3R)-3-(aminomethyl)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)	2.01	4.95	-51.34	3	4	1	61	324.198	2	↓ MOL2 SDF SMILES Flexibase

50245657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(7-bromobenzofuran-2-yl)methanone [(3S)-3-(aminomethyl)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)	2.01	4.96	-51.34	3	4	1	61	324.198	2	↓ MOL2 SDF SMILES Flexibase

40332898

Analogs

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Popular Name: (2S)-1-(5-aminobenzofuran-2-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2S)-1-(5-aminobenzofuran-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)	0.49	2.65	-18.29	3	6	0	89	287.319	2	↓ MOL2 SDF SMILES Flexibase

40332899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5-aminobenzofuran-2-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2R)-1-(5-aminobenzofuran-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)	0.49	2.62	-18.21	3	6	0	89	287.319	2	↓ MOL2 SDF SMILES Flexibase

19436839

Analogs

42893212
42893215
42893219
42893223

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-(benzofuran-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-(benzofuran-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)	-0.80	2.98	-65.35	1	6	-1	94	274.252	2	↓ MOL2 SDF SMILES Flexibase

19436841

Analogs

42893212
42893215
42893219
42893223

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-(benzofuran-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-(benzofuran-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)	-0.80	2.97	-63.89	1	6	-1	94	274.252	2	↓ MOL2 SDF SMILES Flexibase

19436843

Analogs

42893212
42893215
42893219
42893223

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-(benzofuran-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-(benzofuran-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)	-0.80	2.96	-63.91	1	6	-1	94	274.252	2	↓ MOL2 SDF SMILES Flexibase

19436845

Analogs

42893212
42893215
42893219
42893223

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-(benzofuran-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-(benzofuran-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)	-0.80	2.97	-65.35	1	6	-1	94	274.252	2	↓ MOL2 SDF SMILES Flexibase

11838397

Analogs

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Popular Name: [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-benzofuran-2-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)	3.36	6.86	-8.75	1	4	0	54	301.386	4	↓ MOL2 SDF SMILES Flexibase

53894568

Analogs

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Popular Name: (3S)-1-(5-bromobenzofuran-2-carbonyl)pyrrolidine-3-carboxamide (3S)-1-(5-bromobenzofuran-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)	1.96	3.64	-10.67	2	5	0	77	337.173	2	↓ MOL2 SDF SMILES Flexibase

53894569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-bromobenzofuran-2-carbonyl)pyrrolidine-3-carboxamide (3R)-1-(5-bromobenzofuran-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)	1.96	3.67	-12.09	2	5	0	77	337.173	2	↓ MOL2 SDF SMILES Flexibase

53894698

Analogs

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Popular Name: (3S)-1-(7-bromobenzofuran-2-carbonyl)pyrrolidine-3-carboxamide (3S)-1-(7-bromobenzofuran-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)	1.94	3.64	-11.8	2	5	0	77	337.173	2	↓ MOL2 SDF SMILES Flexibase

53894699

Analogs

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Popular Name: (3R)-1-(7-bromobenzofuran-2-carbonyl)pyrrolidine-3-carboxamide (3R)-1-(7-bromobenzofuran-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)	1.94	3.67	-13.07	2	5	0	77	337.173	2	↓ MOL2 SDF SMILES Flexibase

62912929

Analogs

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Popular Name: (3S)-1-(benzofuran-2-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(benzofuran-2-carbonyl)-3…

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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)	1.93	7.4	-50.15	0	5	-1	74	272.28	2	↓ MOL2 SDF SMILES Flexibase

62912930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(benzofuran-2-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(benzofuran-2-carbonyl)-3…

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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)	1.93	7.49	-54.38	0	5	-1	74	272.28	2	↓ MOL2 SDF SMILES Flexibase

62913237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(3-methylbenzofuran-2-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(3-methylbenzofu…

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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)	2.31	8.08	-50.63	0	5	-1	74	286.307	2	↓ MOL2 SDF SMILES Flexibase

62913238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(3-methylbenzofuran-2-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(3-methylbenzofu…

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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)	2.31	8.15	-54.4	0	5	-1	74	286.307	2	↓ MOL2 SDF SMILES Flexibase

62914157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(5-methylbenzofuran-2-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(5-methylbenzofu…

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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)	2.36	8.06	-49.93	0	5	-1	74	286.307	2	↓ MOL2 SDF SMILES Flexibase

62914158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(5-methylbenzofuran-2-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(5-methylbenzofu…

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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)	2.36	8.14	-53.58	0	5	-1	74	286.307	2	↓ MOL2 SDF SMILES Flexibase

62914172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(7-bromobenzofuran-2-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(7-bromobenzofuran-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)	2.69	8.02	-50.01	0	5	-1	74	351.176	2	↓ MOL2 SDF SMILES Flexibase

62914173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(7-bromobenzofuran-2-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(7-bromobenzofuran-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)	2.69	8.11	-53.86	0	5	-1	74	351.176	2	↓ MOL2 SDF SMILES Flexibase

62914498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(benzofuran-2-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(benzofuran-2-carbonyl)-3…

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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)	2.27	7.94	-46.81	0	5	-1	74	286.307	3	↓ MOL2 SDF SMILES Flexibase

62914499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(benzofuran-2-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(benzofuran-2-carbonyl)-3…

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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)	2.27	7.97	-53.93	0	5	-1	74	286.307	3	↓ MOL2 SDF SMILES Flexibase

62964337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-aminobenzofuran-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-aminobenzofuran-2-yl)-[(3R)-3…

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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	5.37	-43.78	3	5	1	64	274.344	2	↓ MOL2 SDF SMILES Flexibase

62964338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-aminobenzofuran-2-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-aminobenzofuran-2-yl)-[(3S)-3…

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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	5.38	-43.78	3	5	1	64	274.344	2	↓ MOL2 SDF SMILES Flexibase

69971579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-3-methyl-benzofuran-2-yl)-[(3R)-3-(dimethylaminomethyl)pyrrolidin-1-yl]methanone (5-chloro-3-methyl-benzofuran-2-…

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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)	3.50	9.47	-42.24	1	4	1	38	321.828	3	↓ MOL2 SDF SMILES Flexibase

69971583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-3-methyl-benzofuran-2-yl)-[(3S)-3-(dimethylaminomethyl)pyrrolidin-1-yl]methanone (5-chloro-3-methyl-benzofuran-2-…

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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)	3.50	9.49	-42.2	1	4	1	38	321.828	3	↓ MOL2 SDF SMILES Flexibase

48787363

Analogs

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Popular Name: (2R)-1-(7-bromobenzofuran-2-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(7-bromobenzofuran-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)	0.88	8.09	-58.82	0	5	-1	74	337.149	2	↓ MOL2 SDF SMILES Flexibase

48787367

Analogs

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Popular Name: (2S)-1-(7-bromobenzofuran-2-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(7-bromobenzofuran-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)	0.88	8.43	-58.39	0	5	-1	74	337.149	2	↓ MOL2 SDF SMILES Flexibase

48787391

Analogs

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Popular Name: (2R,4R)-1-(7-bromobenzofuran-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-(7-bromobenzofuran-2-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)	-0.04	4.7	-59.06	1	6	-1	94	353.148	2	↓ MOL2 SDF SMILES Flexibase

48787395

Analogs

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Popular Name: (2R,4S)-1-(7-bromobenzofuran-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-(7-bromobenzofuran-2-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)	-0.04	4.7	-59.89	1	6	-1	94	353.148	2	↓ MOL2 SDF SMILES Flexibase

48787399

Analogs

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Popular Name: (2S,4R)-1-(7-bromobenzofuran-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-(7-bromobenzofuran-2-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)	-0.04	5.05	-59.46	1	6	-1	94	353.148	2	↓ MOL2 SDF SMILES Flexibase

48787402

Analogs

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Popular Name: (2S,4S)-1-(7-bromobenzofuran-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-(7-bromobenzofuran-2-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)	-0.04	5.05	-58.7	1	6	-1	94	353.148	2	↓ MOL2 SDF SMILES Flexibase

48787514

Analogs

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Popular Name: 2-[(2R)-1-(7-bromobenzofuran-2-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(7-bromobenzofuran-2-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)	2.61	8.35	-51.99	0	5	-1	74	351.176	3	↓ MOL2 SDF SMILES Flexibase

48787515

Analogs

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Popular Name: 2-[(2S)-1-(7-bromobenzofuran-2-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(7-bromobenzofuran-2-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)	2.61	8.32	-51.94	0	5	-1	74	351.176	3	↓ MOL2 SDF SMILES Flexibase

67541104

Analogs

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Popular Name: (2S,4R)-4-amino-1-(benzofuran-2-carbonyl)-N,N-diethyl-pyrrolidine-2-carboxamide (2S,4R)-4-amino-1-(benzofuran-2-…

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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)	1.02	5.78	-66.17	3	6	1	81	330.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	5.49	-16.35	2	6	0	80	329.4	4	↓ MOL2 SDF SMILES Flexibase

41827160

Analogs

41827162

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Popular Name: (2R)-1-(3-methylbenzofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (2R)-1-(3-methylbenzofuran-2-car…

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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)	2.74	7.56	-15.43	1	5	0	63	354.328	4	↓ MOL2 SDF SMILES Flexibase

41827162

Analogs

41827160

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-methylbenzofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (2S)-1-(3-methylbenzofuran-2-car…

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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)	2.74	7.84	-15.3	1	5	0	63	354.328	4	↓ MOL2 SDF SMILES Flexibase

42144498

Analogs

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Popular Name: 2-[(2R)-1-(benzofuran-2-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(benzofuran-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)	1.85	7.74	-52.86	0	5	-1	74	272.28	3	↓ MOL2 SDF SMILES Flexibase

42144499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(benzofuran-2-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(benzofuran-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)	1.85	7.7	-52.84	0	5	-1	74	272.28	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10371
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 = 10371 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', {
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