ZINC 12

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ZINC Item

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58343917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(difluoromethoxy)-4-methoxy-phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [3-(difluoromethoxy)-4-methoxy-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)	1.66	7.21	-51.39	1	5	1	43	341.378	5	↓ MOL2 SDF SMILES Flexibase

58343918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(difluoromethoxy)-4-methoxy-phenyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [3-(difluoromethoxy)-4-methoxy-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)	1.66	7.33	-51.28	1	5	1	43	341.378	5	↓ MOL2 SDF SMILES Flexibase

62972881

Analogs

44683271
44683273

Draw Identity 99% 90% 80% 70%

Popular Name: (2-aminophenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-aminophenyl)-[(3S)-3-pyrrolid…

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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)	0.89	6.07	-40.11	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase

62972882

Analogs

44683271
44683273

Draw Identity 99% 90% 80% 70%

Popular Name: (2-aminophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-aminophenyl)-[(3R)-3-pyrrolid…

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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)	0.89	5.93	-40.36	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase

62973005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-fluoro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-5-fluoro-phenyl)-[(3S)-…

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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)	1.03	6.14	-40.02	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase

62973006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-fluoro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-5-fluoro-phenyl)-[(3R)-…

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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)	1.03	6	-40.37	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase

62973031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(aminomethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [4-(aminomethyl)phenyl]-[(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)	0.64	5.84	-99.17	4	4	2	52	275.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	5.44	-43.28	3	4	1	51	274.388	3	↓ MOL2 SDF SMILES Flexibase

62973032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(aminomethyl)phenyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [4-(aminomethyl)phenyl]-[(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)	0.64	5.87	-98.98	4	4	2	52	275.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	5.47	-43.18	3	4	1	51	274.388	3	↓ MOL2 SDF SMILES Flexibase

62973041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-aminophenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-aminophenyl)-[(3S)-3-pyrrolid…

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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)	0.51	5.58	-43.84	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase

62973042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-aminophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-aminophenyl)-[(3R)-3-pyrrolid…

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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)	0.51	5.69	-43.79	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase

62973047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-aminophenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (4-aminophenyl)-[(3S)-3-pyrrolid…

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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)	0.53	5.67	-43.82	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase

62973048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-aminophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (4-aminophenyl)-[(3R)-3-pyrrolid…

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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)	0.53	5.69	-43.68	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase

62973081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methyl-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-4-methyl-phenyl)-[(3S)-…

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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)	1.32	6.34	-43.77	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62973082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methyl-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-4-methyl-phenyl)-[(3R)-…

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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)	1.32	6.46	-43.66	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62973105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-chloro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-4-chloro-phenyl)-[(3S)-…

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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)	1.54	6.27	-43.98	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62973106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-chloro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-4-chloro-phenyl)-[(3R)-…

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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)	1.54	6.28	-43.85	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62973131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3-methyl-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (4-amino-3-methyl-phenyl)-[(3S)-…

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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)	1.32	6.34	-43.92	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62973132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3-methyl-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (4-amino-3-methyl-phenyl)-[(3R)-…

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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)	1.32	6.46	-43.74	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62975363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methoxy-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-4-methoxy-phenyl)-[(3S)…

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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)	0.92	5.01	-44.66	3	5	1	60	290.387	3	↓ MOL2 SDF SMILES Flexibase

62975364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methoxy-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-4-methoxy-phenyl)-[(3R)…

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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)	0.92	5.13	-44.5	3	5	1	60	290.387	3	↓ MOL2 SDF SMILES Flexibase

62975365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-3-methyl-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-3-methyl-phenyl)-[(3S)-…

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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)	1.29	6.81	-40.06	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62975366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-3-methyl-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-3-methyl-phenyl)-[(3R)-…

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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)	1.29	6.72	-40.42	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62975367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-2-methyl-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-2-methyl-phenyl)-[(3S)-…

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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)	1.29	6.56	-40.92	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62975368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-2-methyl-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-2-methyl-phenyl)-[(3R)-…

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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)	1.29	6.47	-41.25	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62975369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-6-methyl-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-6-methyl-phenyl)-[(3S)-…

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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)	1.29	6.58	-41.1	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62975370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-6-methyl-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-6-methyl-phenyl)-[(3R)-…

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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)	1.29	6.49	-41.19	3	4	1	51	274.388	2	↓ MOL2 SDF SMILES Flexibase

62975371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-2-chloro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (4-amino-2-chloro-phenyl)-[(3S)-…

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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	6.32	-42.9	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62975372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-2-chloro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (4-amino-2-chloro-phenyl)-[(3R)-…

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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	6.24	-42.92	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62975373

Analogs

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Popular Name: (2-amino-5-chloro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-5-chloro-phenyl)-[(3S)-…

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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)	1.54	6.58	-39.52	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62975374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-chloro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-5-chloro-phenyl)-[(3R)-…

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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)	1.54	6.45	-39.87	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62975375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-4-chloro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-4-chloro-phenyl)-[(3S)-…

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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)	1.54	6.56	-40.95	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62975376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-4-chloro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-4-chloro-phenyl)-[(3R)-…

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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)	1.54	6.46	-41.05	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62975377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-chloro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-amino-2-chloro-phenyl)-[(3S)-…

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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	6.34	-43.15	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62975378

Analogs

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Popular Name: (5-amino-2-chloro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-amino-2-chloro-phenyl)-[(3R)-…

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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	6.23	-43.18	3	4	1	51	294.806	2	↓ MOL2 SDF SMILES Flexibase

62975381

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Popular Name: (3-amino-4-fluoro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-4-fluoro-phenyl)-[(3S)-…

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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)	1.03	5.77	-44.61	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase

62975382

Analogs

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Popular Name: (3-amino-4-fluoro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-4-fluoro-phenyl)-[(3R)-…

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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)	1.03	5.78	-44.57	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase

62975387

Analogs

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Popular Name: (5-amino-2-fluoro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-amino-2-fluoro-phenyl)-[(3S)-…

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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)	0.62	5.91	-45.31	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase

62975388

Analogs

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Popular Name: (5-amino-2-fluoro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-amino-2-fluoro-phenyl)-[(3R)-…

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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)	0.62	5.79	-45.34	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase

62975401

Analogs

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Popular Name: (3-amino-5-fluoro-4-methyl-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-5-fluoro-4-methyl-pheny…

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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)	1.41	6.49	-42.09	3	4	1	51	292.378	2	↓ MOL2 SDF SMILES Flexibase

62975402

Analogs

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Popular Name: (3-amino-5-fluoro-4-methyl-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3-amino-5-fluoro-4-methyl-pheny…

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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)	1.41	6.5	-41.96	3	4	1	51	292.378	2	↓ MOL2 SDF SMILES Flexibase

62975419

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Popular Name: (4-amino-3-fluoro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (4-amino-3-fluoro-phenyl)-[(3S)-…

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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)	1.03	5.68	-47.04	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase

62975420

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Popular Name: (4-amino-3-fluoro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (4-amino-3-fluoro-phenyl)-[(3R)-…

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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)	1.03	5.8	-41.81	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase

62975423

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Popular Name: (5-amino-2-bromo-4-fluoro-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-amino-2-bromo-4-fluoro-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)	1.77	6.55	-43.61	3	4	1	51	357.247	2	↓ MOL2 SDF SMILES Flexibase

62975424

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Popular Name: (5-amino-2-bromo-4-fluoro-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-amino-2-bromo-4-fluoro-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)	1.77	6.43	-43.63	3	4	1	51	357.247	2	↓ MOL2 SDF SMILES Flexibase

62975427

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Popular Name: (2-amino-5-methoxy-phenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-5-methoxy-phenyl)-[(3S)…

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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)	0.92	5.31	-40.23	3	5	1	60	290.387	3	↓ MOL2 SDF SMILES Flexibase

62975428

Analogs

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Popular Name: (2-amino-5-methoxy-phenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-5-methoxy-phenyl)-[(3R)…

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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)	0.92	5.23	-40.37	3	5	1	60	290.387	3	↓ MOL2 SDF SMILES Flexibase

62975435

Analogs

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Popular Name: (2,4-diaminophenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2,4-diaminophenyl)-[(3S)-3-pyrr…

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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)	-0.06	3.92	-40.45	5	5	1	77	275.376	2	↓ MOL2 SDF SMILES Flexibase

62975436

Analogs

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Popular Name: (2,4-diaminophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2,4-diaminophenyl)-[(3R)-3-pyrr…

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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)	-0.06	3.82	-40.53	5	5	1	77	275.376	2	↓ MOL2 SDF SMILES Flexibase

62975437

Analogs

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Popular Name: (3,5-diaminophenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3,5-diaminophenyl)-[(3S)-3-pyrr…

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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)	-0.46	3.55	-44.67	5	5	1	77	275.376	2	↓ MOL2 SDF SMILES Flexibase

62975438

Analogs

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Popular Name: (3,5-diaminophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (3,5-diaminophenyl)-[(3R)-3-pyrr…

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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)	-0.46	3.57	-44.59	5	5	1	77	275.376	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 185662
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 = 185662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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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