ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36863223

Analogs

42461119
44683495
44683496

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	0.92	3.38	-7.27	2	5	0	61	251.33	2	↓ MOL2 SDF SMILES Flexibase

36863224

Analogs

42461119
44683495
44683496

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(3S)-3-methylmorpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	0.92	3.4	-7.37	2	5	0	61	251.33	2	↓ MOL2 SDF SMILES Flexibase

36863225

Analogs

42461115
44683483
44683485

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone (4-amino-1H-pyrrol-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)	0.12	0.84	-9.31	3	5	0	71	209.249	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	-0.32	-52.22	3	5	1	70	210.257	1	↓ MOL2 SDF SMILES Flexibase

36863226

Analogs

42461115
44683483
44683485

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(3S)-3-methylmorpholin-4-yl]methanone (4-amino-1H-pyrrol-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)	0.12	0.81	-9.29	3	5	0	71	209.249	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	-0.38	-52.79	3	5	1	70	210.257	1	↓ MOL2 SDF SMILES Flexibase

36863227

Analogs

42461117
42461119
44683490
44683491

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(3S)-3-methylmorpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	0.56	2.84	-6.97	2	5	0	61	237.303	2	↓ MOL2 SDF SMILES Flexibase

36863228

Analogs

42461117
42461119
44683490
44683491

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	0.56	2.81	-7.33	2	5	0	61	237.303	2	↓ MOL2 SDF SMILES Flexibase

36863231

Analogs

42461117
42461119
44683486
44683488

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone (4-amino-1-methyl-pyrrol-2-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)	0.19	1.92	-7.55	2	5	0	61	223.276	1	↓ MOL2 SDF SMILES Flexibase

36863232

Analogs

42461117
42461119
44683486
44683488

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(3S)-3-methylmorpholin-4-yl]methanone (4-amino-1-methyl-pyrrol-2-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)	0.19	1.95	-7.6	2	5	0	61	223.276	1	↓ MOL2 SDF SMILES Flexibase

36863233

Analogs

42461119
44683492
44683493

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[(3S)-3-methylmorpholin-4-yl]methanone (4-amino-1-propyl-pyrrol-2-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)	1.06	3.57	-7.02	2	5	0	61	251.33	3	↓ MOL2 SDF SMILES Flexibase

36863234

Analogs

42461119
44683492
44683493

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone (4-amino-1-propyl-pyrrol-2-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)	1.06	3.57	-7.02	2	5	0	61	251.33	3	↓ MOL2 SDF SMILES Flexibase

36863241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2R,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.29	4.29	-8.02	2	5	0	61	265.357	2	↓ MOL2 SDF SMILES Flexibase

36863242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2S,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.29	4.1	-6.97	2	5	0	61	265.357	2	↓ MOL2 SDF SMILES Flexibase

36863243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2R,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.29	4.11	-7.14	2	5	0	61	265.357	2	↓ MOL2 SDF SMILES Flexibase

36863244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2S,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.29	4.26	-7.98	2	5	0	61	265.357	2	↓ MOL2 SDF SMILES Flexibase

36863245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2R,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(2R,5R…

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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)	0.48	1.71	-9.88	3	5	0	71	223.276	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	0.56	-53.2	3	5	1	70	224.284	1	↓ MOL2 SDF SMILES Flexibase

36863246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2S,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(2S,5R…

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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)	0.48	1.58	-9.08	3	5	0	71	223.276	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	0.39	-53.11	3	5	1	70	224.284	1	↓ MOL2 SDF SMILES Flexibase

36863247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2R,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(2R,5S…

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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)	0.48	1.57	-9	3	5	0	71	223.276	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	0.43	-52.53	3	5	1	70	224.284	1	↓ MOL2 SDF SMILES Flexibase

36863248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2S,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(2S,5S…

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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)	0.48	1.72	-9.83	3	5	0	71	223.276	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	0.52	-53.76	3	5	1	70	224.284	1	↓ MOL2 SDF SMILES Flexibase

36863249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(2S,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	0.92	3.7	-8.02	2	5	0	61	251.33	2	↓ MOL2 SDF SMILES Flexibase

36863250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(2R,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	0.92	3.58	-6.82	2	5	0	61	251.33	2	↓ MOL2 SDF SMILES Flexibase

36863251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(2S,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	0.92	3.55	-7.22	2	5	0	61	251.33	2	↓ MOL2 SDF SMILES Flexibase

36863252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(2R,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	0.92	3.7	-7.71	2	5	0	61	251.33	2	↓ MOL2 SDF SMILES Flexibase

36863257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(2R,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-methyl-pyrrol-2-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)	0.55	2.8	-8.15	2	5	0	61	237.303	1	↓ MOL2 SDF SMILES Flexibase

36863258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(2S,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-methyl-pyrrol-2-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)	0.55	2.66	-7.37	2	5	0	61	237.303	1	↓ MOL2 SDF SMILES Flexibase

36863259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(2R,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-methyl-pyrrol-2-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)	0.55	2.68	-7.36	2	5	0	61	237.303	1	↓ MOL2 SDF SMILES Flexibase

36863260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(2S,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-methyl-pyrrol-2-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)	0.55	2.81	-8.23	2	5	0	61	237.303	1	↓ MOL2 SDF SMILES Flexibase

36863261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[(2S,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-propyl-pyrrol-2-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)	1.43	4.47	-7.73	2	5	0	61	265.357	3	↓ MOL2 SDF SMILES Flexibase

36863262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[(2R,5S)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-propyl-pyrrol-2-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)	1.43	4.32	-6.86	2	5	0	61	265.357	3	↓ MOL2 SDF SMILES Flexibase

36863263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[(2S,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-propyl-pyrrol-2-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)	1.43	4.32	-6.86	2	5	0	61	265.357	3	↓ MOL2 SDF SMILES Flexibase

36863264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[(2R,5R)-2,5-dimethylmorpholin-4-yl]methanone (4-amino-1-propyl-pyrrol-2-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)	1.43	4.45	-7.72	2	5	0	61	265.357	3	↓ MOL2 SDF SMILES Flexibase

36863314

Analogs

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Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.46	4.3	-7.99	2	5	0	61	265.357	3	↓ MOL2 SDF SMILES Flexibase

36863315

Analogs

42463319
42463320
43423307
43423308
43423309

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.46	4.32	-7.87	2	5	0	61	265.357	3	↓ MOL2 SDF SMILES Flexibase

36863316

Analogs

42463315
42463316
42463347
42463348
42467299

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(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)	0.65	1.78	-9.92	3	5	0	71	223.276	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	0.59	-53.62	3	5	1	70	224.284	2	↓ MOL2 SDF SMILES Flexibase

36863317

Analogs

42463315
42463316
42463347
42463348
42467299

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(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)	0.65	1.78	-9.98	3	5	0	71	223.276	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	0.61	-53.08	3	5	1	70	224.284	2	↓ MOL2 SDF SMILES Flexibase

36863318

Analogs

42463317
42463318
42463319
42463320
42467303

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	1.10	3.76	-8.02	2	5	0	61	251.33	3	↓ MOL2 SDF SMILES Flexibase

36863319

Analogs

42463317
42463318
42463319
42463320
42467303

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	1.10	3.75	-7.71	2	5	0	61	251.33	3	↓ MOL2 SDF SMILES Flexibase

36863322

Analogs

42463317
42463318
42463349
42463350
42467303

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone (4-amino-1-methyl-pyrrol-2-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)	0.72	2.86	-8.22	2	5	0	61	237.303	2	↓ MOL2 SDF SMILES Flexibase

36863323

Analogs

42463317
42463318
42463349
42463350
42467303

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone (4-amino-1-methyl-pyrrol-2-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)	0.72	2.86	-8.22	2	5	0	61	237.303	2	↓ MOL2 SDF SMILES Flexibase

36863324

Analogs

42463319
42463320

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone (4-amino-1-propyl-pyrrol-2-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)	1.60	4.52	-7.75	2	5	0	61	265.357	4	↓ MOL2 SDF SMILES Flexibase

36863325

Analogs

42463319
42463320
43423303
43423304
43423305

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone (4-amino-1-propyl-pyrrol-2-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)	1.60	4.5	-7.72	2	5	0	61	265.357	4	↓ MOL2 SDF SMILES Flexibase

36863453

Analogs

43423307
43423308
43423309
43423310

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.82	5.27	-7.6	2	5	0	61	279.384	3	↓ MOL2 SDF SMILES Flexibase

36863454

Analogs

43423307
43423308
43423309
43423310

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.82	4.76	-6.82	2	5	0	61	279.384	3	↓ MOL2 SDF SMILES Flexibase

36863455

Analogs

43423307
43423308
43423309
43423310

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2S,5R)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.82	4.68	-7.02	2	5	0	61	279.384	3	↓ MOL2 SDF SMILES Flexibase

36863456

Analogs

43423307
43423308
43423309
43423310

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[(2S,5S)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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)	1.82	5.23	-7.68	2	5	0	61	279.384	3	↓ MOL2 SDF SMILES Flexibase

36863457

Analogs

43423291
43423292
43423293
43423294

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(2R,5R…

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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	2.69	-9.68	3	5	0	71	237.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	1.52	-52.73	3	5	1	70	238.311	2	↓ MOL2 SDF SMILES Flexibase

36863458

Analogs

43423291
43423292
43423293
43423294

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(2R,5S…

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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	2.2	-8.98	3	5	0	71	237.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	1.02	-52.94	3	5	1	70	238.311	2	↓ MOL2 SDF SMILES Flexibase

36863459

Analogs

43423291
43423292
43423293
43423294

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2S,5R)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(2S,5R…

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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	2.16	-8.87	3	5	0	71	237.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	1.03	-52.39	3	5	1	70	238.311	2	↓ MOL2 SDF SMILES Flexibase

36863460

Analogs

43423291
43423292
43423293
43423294

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrrol-2-yl)-[(2S,5S)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(2S,5S…

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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	2.7	-9.55	3	5	0	71	237.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	1.49	-53.22	3	5	1	70	238.311	2	↓ MOL2 SDF SMILES Flexibase

36863461

Analogs

43423299
43423300
43423301
43423302

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	1.46	4.73	-7.61	2	5	0	61	265.357	3	↓ MOL2 SDF SMILES Flexibase

36863462

Analogs

43423299
43423300
43423301
43423302

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-yl]methanone (4-amino-1-ethyl-pyrrol-2-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)	1.46	4.18	-6.7	2	5	0	61	265.357	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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