ZINC 12

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ZINC Item

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54714268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[(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)	3.23	9.38	-6.71	0	3	0	25	282.815	3	↓ MOL2 SDF SMILES Flexibase

54714269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[(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)	3.23	9.24	-6.57	0	3	0	25	282.815	3	↓ MOL2 SDF SMILES Flexibase

54714270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[(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)	3.23	9.28	-7.11	0	3	0	25	282.815	3	↓ MOL2 SDF SMILES Flexibase

54714271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[(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)	3.23	9.33	-6.57	0	3	0	25	282.815	3	↓ MOL2 SDF SMILES Flexibase

61294321

Analogs

43604873
43604875

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one 3-(ethylamino)-1-[(2R)-2-(1-meth…

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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	8.44	-42.8	2	4	1	42	278.42	5	↓ MOL2 SDF SMILES Flexibase

61294323

Analogs

43604873
43604875

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one 3-(ethylamino)-1-[(2S)-2-(1-meth…

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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	8.49	-43.7	2	4	1	42	278.42	5	↓ MOL2 SDF SMILES Flexibase

61294326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[(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)	2.85	8.55	-39.81	2	4	1	42	292.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	7.36	-8.43	1	4	0	37	291.439	4	↓ MOL2 SDF SMILES Flexibase

61294327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[(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)	2.85	8.75	-40.21	2	4	1	42	292.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	8.26	-5.17	1	4	0	37	291.439	4	↓ MOL2 SDF SMILES Flexibase

61316971

Analogs

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Popular Name: 2-methyl-2-(methylamino)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[(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)	2.48	7.74	-41.98	2	4	1	42	278.42	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.53	-6.33	1	4	0	37	277.412	3	↓ MOL2 SDF SMILES Flexibase

61316972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[(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)	2.48	7.84	-43.59	2	4	1	42	278.42	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.49	-6.56	1	4	0	37	277.412	3	↓ MOL2 SDF SMILES Flexibase

61490213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]butan-1-one (2S)-2-bromo-1-[(2R)-2-(1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	9.66	-6.97	0	3	0	25	327.266	3	↓ MOL2 SDF SMILES Flexibase

61490214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]butan-1-one (2R)-2-bromo-1-[(2R)-2-(1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	9.65	-7.79	0	3	0	25	327.266	3	↓ MOL2 SDF SMILES Flexibase

61490215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]butan-1-one (2S)-2-bromo-1-[(2S)-2-(1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	9.59	-7.79	0	3	0	25	327.266	3	↓ MOL2 SDF SMILES Flexibase

61490216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]butan-1-one (2R)-2-bromo-1-[(2S)-2-(1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	9.59	-7.06	0	3	0	25	327.266	3	↓ MOL2 SDF SMILES Flexibase

65568733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-ethyl]methanesulfonamide N-methyl-N-[2-[(2S)-2-(1-methylp…

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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)	1.28	5.8	-11.46	0	6	0	63	327.45	4	↓ MOL2 SDF SMILES Flexibase

65568736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-ethyl]methanesulfonamide N-methyl-N-[2-[(2R)-2-(1-methylp…

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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)	1.28	5.83	-11.43	0	6	0	63	327.45	4	↓ MOL2 SDF SMILES Flexibase

70087476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-4-methyl-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one 4-amino-4-methyl-1-[(2R)-2-(1-me…

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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)	2.64	7.48	-43.23	3	4	1	53	292.447	4	↓ MOL2 SDF SMILES Flexibase

70087477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-4-methyl-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one 4-amino-4-methyl-1-[(2S)-2-(1-me…

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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)	2.64	7.55	-43.97	3	4	1	53	292.447	4	↓ MOL2 SDF SMILES Flexibase

41073291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-ethoxy]acetic 2-[2-[(2S)-2-(1-methylpyrrol-2-y…

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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)	1.11	8.96	-57.88	0	6	-1	75	293.343	5	↓ MOL2 SDF SMILES Flexibase

41073292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-ethoxy]acetic 2-[2-[(2R)-2-(1-methylpyrrol-2-y…

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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)	1.11	8.98	-57.37	0	6	-1	75	293.343	5	↓ MOL2 SDF SMILES Flexibase

70202414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one 5-amino-1-[(2S)-2-(1-methylpyrro…

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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	7.31	-47.63	3	4	1	53	278.42	5	↓ MOL2 SDF SMILES Flexibase

70202415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one 5-amino-1-[(2R)-2-(1-methylpyrro…

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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	-48.25	3	4	1	53	278.42	5	↓ MOL2 SDF SMILES Flexibase

70316410

Analogs

32220892
32220893

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-amino-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one (4S)-4-amino-1-[(2R)-2-(1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	7.25	-51.29	3	4	1	53	278.42	4	↓ MOL2 SDF SMILES Flexibase

70316411

Analogs

32220892
32220893

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-amino-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one (4R)-4-amino-1-[(2R)-2-(1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	7.24	-49.2	3	4	1	53	278.42	4	↓ MOL2 SDF SMILES Flexibase

70316412

Analogs

32220892
32220893

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-amino-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one (4S)-4-amino-1-[(2S)-2-(1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	7.28	-50.32	3	4	1	53	278.42	4	↓ MOL2 SDF SMILES Flexibase

70316413

Analogs

32220892
32220893

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-amino-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one (4R)-4-amino-1-[(2S)-2-(1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	7.29	-52.21	3	4	1	53	278.42	4	↓ MOL2 SDF SMILES Flexibase

37827998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-oxo-butanoic 4-[(2S)-2-(1-methylpyrrol-2-yl)a…

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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	9.08	-48.73	0	5	-1	65	277.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	7.1	-9.05	1	5	0	63	278.352	4	↓ MOL2 SDF SMILES Flexibase

37827999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-oxo-butanoic 4-[(2R)-2-(1-methylpyrrol-2-yl)a…

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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	9.09	-48.21	0	5	-1	65	277.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	7.11	-9.21	1	5	0	63	278.352	4	↓ MOL2 SDF SMILES Flexibase

37828000

Analogs

40473072
40473075
58332425
58332426
25711396

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-4-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-oxo-but-2-enoic (E)-4-[(2S)-2-(1-methylpyrrol-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)	1.65	8.89	-49.3	0	5	-1	65	275.328	3	↓ MOL2 SDF SMILES Flexibase

37828001

Analogs

40473072
40473075
58332425
58332426
25711396

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-4-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-oxo-but-2-enoic (E)-4-[(2R)-2-(1-methylpyrrol-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)	1.65	8.89	-48.71	0	5	-1	65	275.328	3	↓ MOL2 SDF SMILES Flexibase

37828002

Analogs

40473072
40473075
32903979
32903981
32903980

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-5-oxo-pentanoic 5-[(2S)-2-(1-methylpyrrol-2-yl)a…

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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)	2.17	9.86	-55.07	0	5	-1	65	291.371	5	↓ MOL2 SDF SMILES Flexibase

37828003

Analogs

40473072
40473075
32903979
32903981
32903980

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-5-oxo-pentanoic 5-[(2R)-2-(1-methylpyrrol-2-yl)a…

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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)	2.17	9.87	-54.65	0	5	-1	65	291.371	5	↓ MOL2 SDF SMILES Flexibase

37829049

Analogs

40473072
40473075
40473077
40473079
32903982

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone 2-chloro-1-[(2S)-2-(1-methylpyrr…

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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)	2.49	8.24	-9.37	0	3	0	25	254.761	2	↓ MOL2 SDF SMILES Flexibase

37829050

Analogs

40473072
40473075
40473077
40473079
32903982

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone 2-chloro-1-[(2R)-2-(1-methylpyrr…

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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)	2.49	8.26	-9.45	0	3	0	25	254.761	2	↓ MOL2 SDF SMILES Flexibase

37829051

Analogs

40473072
40473075

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one 3-chloro-1-[(2S)-2-(1-methylpyrr…

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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)	2.76	9.02	-6.96	0	3	0	25	268.788	3	↓ MOL2 SDF SMILES Flexibase

37829052

Analogs

40473072
40473075

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one 3-chloro-1-[(2R)-2-(1-methylpyrr…

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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)	2.76	9.02	-7.17	0	3	0	25	268.788	3	↓ MOL2 SDF SMILES Flexibase

37829054

Analogs

40473072
40473075
40473077
40473079
32903979

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (2S)-2-chloro-1-[(2R)-2-(1-methy…

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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)	2.85	8.86	-7.49	0	3	0	25	268.788	2	↓ MOL2 SDF SMILES Flexibase

37829055

Analogs

40473072
40473075
40473077
40473079
32903979

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (2R)-2-chloro-1-[(2R)-2-(1-methy…

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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)	2.85	8.85	-8.44	0	3	0	25	268.788	2	↓ MOL2 SDF SMILES Flexibase

37829056

Analogs

40473072
40473075
40473077
40473079
32903979

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (2S)-2-chloro-1-[(2S)-2-(1-methy…

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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)	2.85	8.79	-8.51	0	3	0	25	268.788	2	↓ MOL2 SDF SMILES Flexibase

37829057

Analogs

40473072
40473075
40473077
40473079
32903979

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (2R)-2-chloro-1-[(2S)-2-(1-methy…

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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)	2.85	8.8	-7.61	0	3	0	25	268.788	2	↓ MOL2 SDF SMILES Flexibase

37829062

Analogs

40473072
32903982
32903979
32903980

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-3-methyl-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]butan-1-one (2S)-2-bromo-3-methyl-1-[(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)	3.73	9.73	-8.18	0	3	0	25	341.293	3	↓ MOL2 SDF SMILES Flexibase

37829063

Analogs

40473072
32903982
32903979
32903980

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-3-methyl-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]butan-1-one (2R)-2-bromo-3-methyl-1-[(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)	3.73	10.16	-6.99	0	3	0	25	341.293	3	↓ MOL2 SDF SMILES Flexibase

37829064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-3-methyl-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]butan-1-one (2S)-2-bromo-3-methyl-1-[(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)	3.73	9.93	-8.32	0	3	0	25	341.293	3	↓ MOL2 SDF SMILES Flexibase

37829065

Analogs

40473072
32903982
32903979
32903980

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-3-methyl-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]butan-1-one (2R)-2-bromo-3-methyl-1-[(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)	3.73	10.11	-6.19	0	3	0	25	341.293	3	↓ MOL2 SDF SMILES Flexibase

37829066

Analogs

32903979
32903980
32903981

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one 5-chloro-1-[(2S)-2-(1-methylpyrr…

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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)	3.53	10.55	-8.01	0	3	0	25	296.842	5	↓ MOL2 SDF SMILES Flexibase

37829067

Analogs

32903979
32903980
32903981

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]pentan-1-one 5-chloro-1-[(2R)-2-(1-methylpyrr…

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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)	3.53	10.57	-8.21	0	3	0	25	296.842	5	↓ MOL2 SDF SMILES Flexibase

37829073

Analogs

40473072
40473075
25711399
25711396
32903979

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]prop-2-en-1-one 1-[(2S)-2-(1-methylpyrrol-2-yl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	8.09	-8.36	0	3	0	25	232.327	2	↓ MOL2 SDF SMILES Flexibase

37829074

Analogs

40473072
40473075
25711399
25711396
32903979

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]prop-2-en-1-one 1-[(2R)-2-(1-methylpyrrol-2-yl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	8.1	-8.43	0	3	0	25	232.327	2	↓ MOL2 SDF SMILES Flexibase

37834196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylpropanoic 3-[(2S)-2-(1-methylpyrrol-2-yl)a…

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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)	1.45	6.84	-50.79	0	6	-1	82	313.399	5	↓ MOL2 SDF SMILES Flexibase

37834197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylpropanoic 3-[(2R)-2-(1-methylpyrrol-2-yl)a…

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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)	1.45	6.83	-50.37	0	6	-1	82	313.399	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147291
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 = 147291 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "147291"        

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