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ZINC Item

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54714796

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one (2R)-3-chloro-2-methyl-1-[(3S)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	5.39	-9.76	1	4	0	49	255.749	3	↓ MOL2 SDF SMILES Flexibase

54714797

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one (2S)-3-chloro-2-methyl-1-[(3S)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	5.43	-9.19	1	4	0	49	255.749	3	↓ MOL2 SDF SMILES Flexibase

54714798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one (2R)-3-chloro-2-methyl-1-[(3R)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	5.45	-9.25	1	4	0	49	255.749	3	↓ MOL2 SDF SMILES Flexibase

54714799

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one (2S)-3-chloro-2-methyl-1-[(3R)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	5.46	-9.67	1	4	0	49	255.749	3	↓ MOL2 SDF SMILES Flexibase

61491262

Analogs

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Popular Name: (2S)-2-bromo-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one (2S)-2-bromo-1-[(3S)-3-(1H-pyraz…

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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)	1.88	5.62	-8.51	1	4	0	49	300.2	3	↓ MOL2 SDF SMILES Flexibase

61491263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one (2R)-2-bromo-1-[(3S)-3-(1H-pyraz…

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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)	1.88	5.64	-9.72	1	4	0	49	300.2	3	↓ MOL2 SDF SMILES Flexibase

61491266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one (2S)-2-bromo-1-[(3R)-3-(1H-pyraz…

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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)	1.88	5.64	-9.84	1	4	0	49	300.2	3	↓ MOL2 SDF SMILES Flexibase

61491269

Analogs

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Popular Name: (2R)-2-bromo-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one (2R)-2-bromo-1-[(3R)-3-(1H-pyraz…

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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)	1.88	5.64	-8.5	1	4	0	49	300.2	3	↓ MOL2 SDF SMILES Flexibase

70087737

Analogs

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Popular Name: 4-amino-4-methyl-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one 4-amino-4-methyl-1-[(3S)-3-(1H-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)	1.04	3.51	-48.16	4	5	1	77	265.381	4	↓ MOL2 SDF SMILES Flexibase

70087738

Analogs

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Popular Name: 4-amino-4-methyl-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one 4-amino-4-methyl-1-[(3R)-3-(1H-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)	1.04	3.51	-48.14	4	5	1	77	265.381	4	↓ MOL2 SDF SMILES Flexibase

41073523

Analogs

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Popular Name: 2-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]ethoxy]acetic 2-[2-oxo-2-[(3R)-3-(1H-pyrazol-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.49	5.13	-58.89	1	7	-1	98	266.277	5	↓ MOL2 SDF SMILES Flexibase

41073524

Analogs

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Popular Name: 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]ethoxy]acetic 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.49	5.14	-58.88	1	7	-1	98	266.277	5	↓ MOL2 SDF SMILES Flexibase

70202657

Analogs

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Popular Name: 5-amino-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one 5-amino-1-[(3R)-3-(1H-pyrazol-5-…

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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)	0.13	3.32	-52.46	4	5	1	77	251.354	5	↓ MOL2 SDF SMILES Flexibase

70202658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one 5-amino-1-[(3S)-3-(1H-pyrazol-5-…

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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)	0.13	3.32	-52.44	4	5	1	77	251.354	5	↓ MOL2 SDF SMILES Flexibase

70316880

Analogs

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Popular Name: (4S)-4-amino-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one (4S)-4-amino-1-[(3S)-3-(1H-pyraz…

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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)	0.03	3.26	-56.03	4	5	1	77	251.354	4	↓ MOL2 SDF SMILES Flexibase

70316881

Analogs

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Popular Name: (4R)-4-amino-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one (4R)-4-amino-1-[(3S)-3-(1H-pyraz…

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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)	0.03	3.25	-56.41	4	5	1	77	251.354	4	↓ MOL2 SDF SMILES Flexibase

70316882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-amino-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one (4S)-4-amino-1-[(3R)-3-(1H-pyraz…

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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)	0.03	3.25	-56.41	4	5	1	77	251.354	4	↓ MOL2 SDF SMILES Flexibase

70316883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-amino-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one (4R)-4-amino-1-[(3R)-3-(1H-pyraz…

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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)	0.03	3.25	-56.06	4	5	1	77	251.354	4	↓ MOL2 SDF SMILES Flexibase

37820087

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]hexan-1-one 6-amino-1-[(3R)-3-(1H-pyrazol-5-…

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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	4.1	-51.07	4	5	1	77	265.381	6	↓ MOL2 SDF SMILES Flexibase

37820088

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]hexan-1-one 6-amino-1-[(3S)-3-(1H-pyrazol-5-…

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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	4.1	-51.02	4	5	1	77	265.381	6	↓ MOL2 SDF SMILES Flexibase

37820099

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]heptan-1-one 7-amino-1-[(3R)-3-(1H-pyrazol-5-…

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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	4.88	-51.21	4	5	1	77	279.408	7	↓ MOL2 SDF SMILES Flexibase

37820100

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]heptan-1-one 7-amino-1-[(3S)-3-(1H-pyrazol-5-…

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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	4.88	-51.21	4	5	1	77	279.408	7	↓ MOL2 SDF SMILES Flexibase

37820115

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one 4-amino-1-[(3R)-3-(1H-pyrazol-5-…

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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)	-0.37	2.53	-52.13	4	5	1	77	237.327	4	↓ MOL2 SDF SMILES Flexibase

37820116

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one 4-amino-1-[(3S)-3-(1H-pyrazol-5-…

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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)	-0.37	2.53	-52.1	4	5	1	77	237.327	4	↓ MOL2 SDF SMILES Flexibase

37820143

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(methylamino)-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one 4-(methylamino)-1-[(3S)-3-(1H-py…

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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)	0.61	4.4	-47.38	3	5	1	66	251.354	5	↓ MOL2 SDF SMILES Flexibase

37820144

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(methylamino)-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one 4-(methylamino)-1-[(3R)-3-(1H-py…

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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)	0.61	4.4	-47.36	3	5	1	66	251.354	5	↓ MOL2 SDF SMILES Flexibase

37820173

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(isopropylamino)-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one 4-(isopropylamino)-1-[(3S)-3-(1H…

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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	5.77	-45.72	3	5	1	66	279.408	6	↓ MOL2 SDF SMILES Flexibase

37820174

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(isopropylamino)-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one 4-(isopropylamino)-1-[(3R)-3-(1H…

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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	5.77	-45.72	3	5	1	66	279.408	6	↓ MOL2 SDF SMILES Flexibase

37820187

Analogs

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Popular Name: 2-amino-N-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]ethyl]acetamide 2-amino-N-[2-oxo-2-[(3R)-3-(1H-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)	-1.31	-0.46	-50.95	5	7	1	106	266.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.31	-0.95	-13.86	4	7	0	104	265.317	4	↓ MOL2 SDF SMILES Flexibase

37820188

Analogs

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Popular Name: 2-amino-N-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]ethyl]acetamide 2-amino-N-[2-oxo-2-[(3S)-3-(1H-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)	-1.31	-0.46	-50.91	5	7	1	106	266.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.31	-0.95	-13.77	4	7	0	104	265.317	4	↓ MOL2 SDF SMILES Flexibase

37833213

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one 3-chloro-1-[(3R)-3-(1H-pyrazol-5…

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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)	1.16	5.01	-9.56	1	4	0	49	241.722	3	↓ MOL2 SDF SMILES Flexibase

37833214

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one 3-chloro-1-[(3S)-3-(1H-pyrazol-5…

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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)	1.16	5.01	-9.57	1	4	0	49	241.722	3	↓ MOL2 SDF SMILES Flexibase

37833215

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one (2S)-2-chloro-1-[(3S)-3-(1H-pyra…

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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)	1.25	4.82	-9.1	1	4	0	49	241.722	2	↓ MOL2 SDF SMILES Flexibase

37833216

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one (2R)-2-chloro-1-[(3S)-3-(1H-pyra…

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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)	1.25	4.81	-10.27	1	4	0	49	241.722	2	↓ MOL2 SDF SMILES Flexibase

37833217

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one (2S)-2-chloro-1-[(3R)-3-(1H-pyra…

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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)	1.25	4.82	-10.43	1	4	0	49	241.722	2	↓ MOL2 SDF SMILES Flexibase

37833218

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]propan-1-one (2R)-2-chloro-1-[(3R)-3-(1H-pyra…

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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)	1.25	4.84	-9.03	1	4	0	49	241.722	2	↓ MOL2 SDF SMILES Flexibase

37833219

Analogs

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Popular Name: (2S)-2-bromo-3-methyl-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one (2S)-2-bromo-3-methyl-1-[(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)	2.13	5.99	-10.88	1	4	0	49	314.227	3	↓ MOL2 SDF SMILES Flexibase

37833220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-3-methyl-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one (2R)-2-bromo-3-methyl-1-[(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)	2.13	6.02	-10.92	1	4	0	49	314.227	3	↓ MOL2 SDF SMILES Flexibase

37833221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-3-methyl-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one (2S)-2-bromo-3-methyl-1-[(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)	2.13	6.01	-10.88	1	4	0	49	314.227	3	↓ MOL2 SDF SMILES Flexibase

37833222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-3-methyl-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]butan-1-one (2R)-2-bromo-3-methyl-1-[(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)	2.13	6.01	-9.32	1	4	0	49	314.227	3	↓ MOL2 SDF SMILES Flexibase

37833223

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one 5-chloro-1-[(3R)-3-(1H-pyrazol-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	6.57	-11.06	1	4	0	49	269.776	5	↓ MOL2 SDF SMILES Flexibase

37833224

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]pentan-1-one 5-chloro-1-[(3S)-3-(1H-pyrazol-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	6.57	-11.04	1	4	0	49	269.776	5	↓ MOL2 SDF SMILES Flexibase

37833231

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]prop-2-en-1-one 1-[(3S)-3-(1H-pyrazol-5-yl)-1-pi…

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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)	0.93	4.09	-10.87	1	4	0	49	205.261	2	↓ MOL2 SDF SMILES Flexibase

37833232

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]prop-2-en-1-one 1-[(3R)-3-(1H-pyrazol-5-yl)-1-pi…

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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)	0.93	4.1	-9.71	1	4	0	49	205.261	2	↓ MOL2 SDF SMILES Flexibase

37834983

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 6-oxo-6-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]hexanoic 6-oxo-6-[(3R)-3-(1H-pyrazol-5-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)	1.08	6.65	-50.68	1	6	-1	89	278.332	6	↓ MOL2 SDF SMILES Flexibase

37834984

Analogs

14996516
14996519

Draw Identity 99% 90% 80% 70%

Popular Name: 6-oxo-6-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]hexanoic 6-oxo-6-[(3S)-3-(1H-pyrazol-5-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)	1.08	6.65	-50.65	1	6	-1	89	278.332	6	↓ MOL2 SDF SMILES Flexibase

37834989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-4-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]butanoic 4-oxo-4-[(3R)-3-(1H-pyrazol-5-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)	0.07	5.08	-47.82	1	6	-1	89	250.278	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.07	3.1	-11.27	2	6	0	86	251.286	4	↓ MOL2 SDF SMILES Flexibase

37834990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-4-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]butanoic 4-oxo-4-[(3S)-3-(1H-pyrazol-5-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)	0.07	5.08	-47.77	1	6	-1	89	250.278	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.07	3.1	-11.26	2	6	0	86	251.286	4	↓ MOL2 SDF SMILES Flexibase

37834991

Analogs

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Popular Name: (E)-4-oxo-4-[(3R)-3-(1H-pyrazol-5-yl)-1-piperidyl]but-2-enoic (E)-4-oxo-4-[(3R)-3-(1H-pyrazol-…

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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)	0.05	4.87	-47.78	1	6	-1	89	248.262	3	↓ MOL2 SDF SMILES Flexibase

37834992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-4-oxo-4-[(3S)-3-(1H-pyrazol-5-yl)-1-piperidyl]but-2-enoic (E)-4-oxo-4-[(3S)-3-(1H-pyrazol-…

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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)	0.05	4.88	-47.74	1	6	-1	89	248.262	3	↓ 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

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