ZINC 12

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)	2.07	7.68	-57.81	3	3	1	48	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	7.28	-11.23	2	3	0	46	280.371	3	↓ MOL2 SDF SMILES Flexibase

36128184

Analogs

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Popular Name: [4-(aminomethyl)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone [4-(aminomethyl)phenyl]-[(2R)-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)	2.07	7.7	-57.49	3	3	1	48	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	7.29	-10.48	2	3	0	46	280.371	3	↓ MOL2 SDF SMILES Flexibase

36128208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(aminomethyl)phenyl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone [3-(aminomethyl)phenyl]-[(2S)-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)	2.05	7.67	-62.96	3	3	1	48	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	7.26	-10.69	2	3	0	46	280.371	3	↓ MOL2 SDF SMILES Flexibase

36128209

Analogs

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Popular Name: [3-(aminomethyl)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone [3-(aminomethyl)phenyl]-[(2R)-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)	2.05	7.68	-49.94	3	3	1	48	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	7.28	-12.22	2	3	0	46	280.371	3	↓ MOL2 SDF SMILES Flexibase

36134290

Analogs

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Popular Name: [4-(chloromethyl)phenyl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone [4-(chloromethyl)phenyl]-[(2S)-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)	3.46	10.93	-11.41	0	2	0	20	299.801	3	↓ MOL2 SDF SMILES Flexibase

36134292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(chloromethyl)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone [4-(chloromethyl)phenyl]-[(2R)-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)	3.46	10.94	-11.37	0	2	0	20	299.801	3	↓ MOL2 SDF SMILES Flexibase

36134293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(chloromethyl)phenyl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone [3-(chloromethyl)phenyl]-[(2S)-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)	3.44	10.92	-11.29	0	2	0	20	299.801	3	↓ MOL2 SDF SMILES Flexibase

36134295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(chloromethyl)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone [3-(chloromethyl)phenyl]-[(2R)-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)	3.44	10.93	-11.89	0	2	0	20	299.801	3	↓ MOL2 SDF SMILES Flexibase

36136435

Analogs

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Popular Name: (2-amino-5-fluoro-phenyl)-[(2S)-2-phenylpyrrolidin-1-yl]methanone (2-amino-5-fluoro-phenyl)-[(2S)-…

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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)	2.46	7.87	-8.02	2	3	0	46	284.334	2	↓ MOL2 SDF SMILES Flexibase

36136437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-fluoro-phenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone (2-amino-5-fluoro-phenyl)-[(2R)-…

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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)	2.46	7.83	-8.01	2	3	0	46	284.334	2	↓ MOL2 SDF SMILES Flexibase

20899888

Analogs

20899890
36621029
36621030
36799042
36799043

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-difluorophenyl)-[(2S)-2-(p-tolyl)pyrrolidin-1-yl]methanone (2,6-difluorophenyl)-[(2S)-2-(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)	3.57	10.69	-13.71	0	2	0	20	301.336	2	↓ MOL2 SDF SMILES Flexibase

20899890

Analogs

36621029
36621030
36799042
36799043
20899888

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-difluorophenyl)-[(2R)-2-(p-tolyl)pyrrolidin-1-yl]methanone (2,6-difluorophenyl)-[(2R)-2-(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)	3.57	10.71	-13.68	0	2	0	20	301.336	2	↓ MOL2 SDF SMILES Flexibase

20899892

Analogs

20899894
25537584
25537589
34967974
34967976

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl)-[(2S)-2-(p-tolyl)pyrrolidin-1-yl]methanone (3-fluorophenyl)-[(2S)-2-(p-toly…

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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)	3.48	10.08	-12.04	0	2	0	20	283.346	2	↓ MOL2 SDF SMILES Flexibase

20899894

Analogs

25537584
25537589
34967974
34967976
36619689

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl)-[(2R)-2-(p-tolyl)pyrrolidin-1-yl]methanone (3-fluorophenyl)-[(2R)-2-(p-toly…

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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)	3.48	10.41	-9.01	0	2	0	20	283.346	2	↓ MOL2 SDF SMILES Flexibase

20899895

Analogs

20899897
36621029
36621030
36799042
36799043

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[(2S)-2-(p-tolyl)pyrrolidin-1-yl]methanone (2-fluorophenyl)-[(2S)-2-(p-toly…

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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)	3.45	10.4	-14.73	0	2	0	20	283.346	2	↓ MOL2 SDF SMILES Flexibase

20899897

Analogs

36620787
36620788
36621029
36621030
36799042

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[(2R)-2-(p-tolyl)pyrrolidin-1-yl]methanone (2-fluorophenyl)-[(2R)-2-(p-toly…

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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)	3.45	10.42	-14.69	0	2	0	20	283.346	2	↓ MOL2 SDF SMILES Flexibase

20899910

Analogs

20899912
36620425
36620426
36799042
36799043

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[(2S)-2-(m-tolyl)pyrrolidin-1-yl]methanone (2-fluorophenyl)-[(2S)-2-(m-toly…

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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)	3.43	10.06	-14.55	0	2	0	20	283.346	2	↓ MOL2 SDF SMILES Flexibase

20899912

Analogs

36620425
36620426
36799042
36799043
20899910

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[(2R)-2-(m-tolyl)pyrrolidin-1-yl]methanone (2-fluorophenyl)-[(2R)-2-(m-toly…

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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)	3.43	10.16	-14.94	0	2	0	20	283.346	2	↓ MOL2 SDF SMILES Flexibase

22703795

Analogs

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Popular Name: 3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile 3-[(2S)-2-(2,5-dimethoxyphenyl)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)	2.66	8.73	-13.74	0	5	0	63	336.391	4	↓ MOL2 SDF SMILES Flexibase

22703798

Analogs

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Popular Name: 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile 3-[(2R)-2-(2,5-dimethoxyphenyl)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)	2.66	8.41	-14.2	0	5	0	63	336.391	4	↓ MOL2 SDF SMILES Flexibase

22703808

Analogs

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Popular Name: [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-ethoxy-4-propoxy-phenyl)methanone [(2R)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.83	9.89	-14.88	0	6	0	57	413.514	9	↓ MOL2 SDF SMILES Flexibase

22703811

Analogs

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Popular Name: [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-ethoxy-4-propoxy-phenyl)methanone [(2S)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.83	10.22	-15.82	0	6	0	57	413.514	9	↓ MOL2 SDF SMILES Flexibase

22703843

Analogs

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Popular Name: [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone [(2S)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.80	9.33	-15.33	0	4	0	39	379.378	5	↓ MOL2 SDF SMILES Flexibase

22703847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone [(2R)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.80	9.03	-12.59	0	4	0	39	379.378	5	↓ MOL2 SDF SMILES Flexibase

22703855

Analogs

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Popular Name: [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone [(2S)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.07	8.41	-15.21	0	4	0	39	329.371	4	↓ MOL2 SDF SMILES Flexibase

22703858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone [(2R)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.07	8.49	-12.02	0	4	0	39	329.371	4	↓ MOL2 SDF SMILES Flexibase

22703860

Analogs

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Popular Name: (2,4-difluorophenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (2,4-difluorophenyl)-[(2S)-2-(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)	3.19	8.5	-15.33	0	4	0	39	347.361	4	↓ MOL2 SDF SMILES Flexibase

22703863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-difluorophenyl)-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (2,4-difluorophenyl)-[(2R)-2-(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)	3.19	8.56	-15.23	0	4	0	39	347.361	4	↓ MOL2 SDF SMILES Flexibase

22703894

Analogs

25068394
25068399

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Popular Name: 4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide 4-[(2R)-2-(2,5-dimethoxyphenyl)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)	1.98	4.62	-18.49	1	8	0	94	448.541	9	↓ MOL2 SDF SMILES Flexibase

22703897

Analogs

25068394
25068399

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide 4-[(2S)-2-(2,5-dimethoxyphenyl)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)	1.98	4.2	-16.94	1	8	0	94	448.541	9	↓ MOL2 SDF SMILES Flexibase

13010836

Analogs

13010837

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-3-nitro-phenyl)methanone [(2S)-2-(3,4-dimethoxyphenyl)pyr…

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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)	2.87	10.06	-13.71	0	7	0	85	370.405	5	↓ MOL2 SDF SMILES Flexibase

13010837

Analogs

13010836

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-3-nitro-phenyl)methanone [(2R)-2-(3,4-dimethoxyphenyl)pyr…

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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)	2.87	10	-22.12	0	7	0	85	370.405	5	↓ MOL2 SDF SMILES Flexibase

13013086

Analogs

13013087

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]acetamide N-[3-[(2S)-2-(3,4-dimethoxypheny…

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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)	1.73	7.74	-26.53	1	6	0	68	368.433	5	↓ MOL2 SDF SMILES Flexibase

13013087

Analogs

13013086

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]acetamide N-[3-[(2R)-2-(3,4-dimethoxypheny…

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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)	1.73	7.32	-23.79	1	6	0	68	368.433	5	↓ MOL2 SDF SMILES Flexibase

36877608

Analogs

36877610

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Popular Name: [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methyl-3-nitro-phenyl)methanone [(2R)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.24	9.56	-16.37	0	7	0	85	370.405	5	↓ MOL2 SDF SMILES Flexibase

36877610

Analogs

36877608

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Popular Name: [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methyl-3-nitro-phenyl)methanone [(2S)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.24	9.54	-15.88	0	7	0	85	370.405	5	↓ MOL2 SDF SMILES Flexibase

36877631

Analogs

36877633

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Popular Name: 4-chloro-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-isopropyl-benzenesulfonamide 4-chloro-3-[(2R)-2-(2,5-dimethox…

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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)	3.28	6.54	-15.88	1	7	0	85	466.987	7	↓ MOL2 SDF SMILES Flexibase

36877633

Analogs

36877631

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-isopropyl-benzenesulfonamide 4-chloro-3-[(2S)-2-(2,5-dimethox…

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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)	3.28	6.45	-18.32	1	7	0	85	466.987	7	↓ MOL2 SDF SMILES Flexibase

22753418

Analogs

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Popular Name: (4-dimethylamino-3-nitro-phenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone (4-dimethylamino-3-nitro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	10.63	-17.85	0	6	0	69	339.395	4	↓ MOL2 SDF SMILES Flexibase

22753422

Analogs

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Popular Name: (4-dimethylamino-3-nitro-phenyl)-[(2S)-2-phenylpyrrolidin-1-yl]methanone (4-dimethylamino-3-nitro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	10.64	-17.72	0	6	0	69	339.395	4	↓ MOL2 SDF SMILES Flexibase

23023683

Analogs

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Popular Name: (5-bromo-2-fluoro-phenyl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (5-bromo-2-fluoro-phenyl)-[(2S)-…

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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)	3.85	9.65	-12.41	0	3	0	30	378.241	3	↓ MOL2 SDF SMILES Flexibase

23023687

Analogs

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Popular Name: (5-bromo-2-fluoro-phenyl)-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (5-bromo-2-fluoro-phenyl)-[(2R)-…

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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)	3.85	9.71	-12.48	0	3	0	30	378.241	3	↓ MOL2 SDF SMILES Flexibase

23024231

Analogs

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Popular Name: (5-bromo-2-fluoro-phenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (5-bromo-2-fluoro-phenyl)-[(2S)-…

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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)	3.83	9.04	-13.97	0	4	0	39	408.267	4	↓ MOL2 SDF SMILES Flexibase

23024235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-fluoro-phenyl)-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (5-bromo-2-fluoro-phenyl)-[(2R)-…

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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)	3.83	9.11	-14.05	0	4	0	39	408.267	4	↓ MOL2 SDF SMILES Flexibase

54769534

Analogs

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Popular Name: [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-methyl-3,5-dinitro-phenyl)methanone [(2R)-2-(3-methoxyphenyl)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)	3.14	10.64	-11.55	0	9	0	121	385.376	5	↓ MOL2 SDF SMILES Flexibase

54769536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-methyl-3,5-dinitro-phenyl)methanone [(2S)-2-(3-methoxyphenyl)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)	3.14	10.69	-11.41	0	9	0	121	385.376	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 27435 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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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