ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36753566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-amino-1-piperidyl)-3-pyrazol-1-yl-propan-1-one 1-(4-amino-1-piperidyl)-3-pyrazo…

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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)	-0.73	2.64	-52.19	3	5	1	66	223.3	3	↓ MOL2 SDF SMILES Flexibase

2781551

Analogs

2781552
2781576

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidino]propan-1-one 3-[4-bromo-5-methyl-3-(trifluoro…

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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)	3.25	1.92	-9.02	0	4	0	38	382.224	4	↓ MOL2 SDF SMILES Flexibase

2781552

Analogs

2781576
2781551

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-3-methylpiperidino]propan-1-one 3-[4-bromo-5-methyl-3-(trifluoro…

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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)	3.25	1.97	-8.84	0	4	0	38	382.224	4	↓ MOL2 SDF SMILES Flexibase

2781837

Analogs

2781838
2782009
2782010
2782011
2782137

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6S)-2,6-dimethylpiperidino]-3-(3-methyl-4-nitro-pyrazol-1-yl)propan-1-one 1-[(2S,6S)-2,6-dimethylpiperidin…

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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)	1.69	1.58	-8.89	0	7	0	83	294.355	4	↓ MOL2 SDF SMILES Flexibase

2781838

Analogs

2782009
2782010
2782011
2782137
2782426

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,6R)-2,6-dimethylpiperidino]-3-(3-methyl-4-nitro-pyrazol-1-yl)propan-1-one 1-[(2R,6R)-2,6-dimethylpiperidin…

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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)	1.69	1.58	-8.95	0	7	0	83	294.355	4	↓ MOL2 SDF SMILES Flexibase

2782136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-4-nitro-pyrazol-1-yl)-1-[(3R)-3-methylpiperidino]propan-1-one 3-(3-methyl-4-nitro-pyrazol-1-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)	1.27	1.26	-9.94	0	7	0	83	280.328	4	↓ MOL2 SDF SMILES Flexibase

2782137

Analogs

6527451
17948486
2780918
2781320
2781838

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-4-nitro-pyrazol-1-yl)-1-[(3S)-3-methylpiperidino]propan-1-one 3-(3-methyl-4-nitro-pyrazol-1-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)	1.27	1.27	-10.01	0	7	0	83	280.328	4	↓ MOL2 SDF SMILES Flexibase

2782429

Analogs

2793734
2793735
2793736
2793737
28231097

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-methylpiperidino]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one 1-[(2R)-2-methylpiperidino]-3-[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)	2.60	2.53	-8.85	0	4	0	38	303.328	4	↓ MOL2 SDF SMILES Flexibase

2782430

Analogs

2793734
2793735
2793736
2793737
28231097

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-methylpiperidino]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one 1-[(2S)-2-methylpiperidino]-3-[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)	2.60	2.54	-8.55	0	4	0	38	303.328	4	↓ MOL2 SDF SMILES Flexibase

2786184

Analogs

28233392
28233397
32610996
32610997
32611205

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-1-piperidino-propan-1-one (2R)-3-(4-bromo-3,5-dimethyl-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	-0.02	-7.22	0	4	0	38	328.254	3	↓ MOL2 SDF SMILES Flexibase

2786185

Analogs

28233392
28233397
32610996
32610997
32611205

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-1-piperidino-propan-1-one (2S)-3-(4-bromo-3,5-dimethyl-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	0.27	-10.36	0	4	0	38	328.254	3	↓ MOL2 SDF SMILES Flexibase

2790942

Analogs

2790943

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propanoyl]isonipecotamide 1-[(2R)-3-(4-bromo-3,5-dimethyl-…

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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)	1.17	-2.93	-16.46	2	6	0	81	371.279	4	↓ MOL2 SDF SMILES Flexibase

2790943

Analogs

2790942

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propanoyl]isonipecotamide 1-[(2S)-3-(4-bromo-3,5-dimethyl-…

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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)	1.17	-2.53	-17.03	2	6	0	81	371.279	4	↓ MOL2 SDF SMILES Flexibase

2791240

Analogs

2744078
2744077

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]isonipecotamide 1-[(2S)-2-methyl-3-(4-nitropyraz…

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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	-1.4	-16.39	2	9	0	127	309.326	5	↓ MOL2 SDF SMILES Flexibase

2791241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]isonipecotamide 1-[(2R)-2-methyl-3-(4-nitropyraz…

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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	-1.45	-20.98	2	9	0	127	309.326	5	↓ MOL2 SDF SMILES Flexibase

2791871

Analogs

2791872
2791873
2791874
2793206
2793207

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-1-[(3R)-3-methylpiperidino]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (2R)-2-methyl-1-[(3R)-3-methylpi…

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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)	2.99	2.89	-7.26	0	4	0	38	317.355	4	↓ MOL2 SDF SMILES Flexibase

2791872

Analogs

2791873
2791874
2793206
2793207
2791871

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[(3R)-3-methylpiperidino]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (2S)-2-methyl-1-[(3R)-3-methylpi…

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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)	2.99	2.82	-8.49	0	4	0	38	317.355	4	↓ MOL2 SDF SMILES Flexibase

2791873

Analogs

2791874
2793206
2793207
2791872
2791871

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-1-[(3S)-3-methylpiperidino]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (2R)-2-methyl-1-[(3S)-3-methylpi…

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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)	2.99	3.16	-8.99	0	4	0	38	317.355	4	↓ MOL2 SDF SMILES Flexibase

2791874

Analogs

2793206
2793207
2791872
2791873

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[(3S)-3-methylpiperidino]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (2S)-2-methyl-1-[(3S)-3-methylpi…

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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)	2.99	2.91	-7.2	0	4	0	38	317.355	4	↓ MOL2 SDF SMILES Flexibase

2793588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(5-methyl-4-nitro-pyrazol-1-yl)propanoyl]isonipecot-ethyl-ester 1-[3-(5-methyl-4-nitro-pyrazol-1…

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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)	1.13	2.05	-15.68	0	9	0	110	338.364	7	↓ MOL2 SDF SMILES Flexibase

62842201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-4-carboxylic 4-methyl-1-(3-pyrazol-1-ylpropan…

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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)	0.27	6.24	-51.59	0	6	-1	78	264.305	4	↓ MOL2 SDF SMILES Flexibase

62842538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-methyl-piperidine-4-carboxylic 1-[3-(3,5-dimethylpyrazol-1-yl)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)	0.72	7.27	-49.77	0	6	-1	78	292.359	4	↓ MOL2 SDF SMILES Flexibase

62844690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-4-carboxylic 4-ethyl-1-(3-pyrazol-1-ylpropano…

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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	6.73	-50.8	0	6	-1	78	278.332	5	↓ MOL2 SDF SMILES Flexibase

62845071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-propyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-4-carboxylic 4-propyl-1-(3-pyrazol-1-ylpropan…

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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)	1.17	7.49	-51.24	0	6	-1	78	292.359	6	↓ MOL2 SDF SMILES Flexibase

62868490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-3-carboxylic (3S)-3-methyl-1-(3-pyrazol-1-ylp…

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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)	0.27	6.67	-52.63	0	6	-1	78	264.305	4	↓ MOL2 SDF SMILES Flexibase

62868491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-3-carboxylic (3R)-3-methyl-1-(3-pyrazol-1-ylp…

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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)	0.27	6.69	-52.5	0	6	-1	78	264.305	4	↓ MOL2 SDF SMILES Flexibase

62869204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[3-(3,5-dimethylpyrazol-1…

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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	7.7	-54.19	0	6	-1	78	292.359	4	↓ MOL2 SDF SMILES Flexibase

62869205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[3-(3,5-dimethylpyrazol-1…

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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	7.74	-53.99	0	6	-1	78	292.359	4	↓ MOL2 SDF SMILES Flexibase

62869773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(3-pyrazol-1-ylpr…

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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	7.13	-50.75	0	6	-1	78	278.332	5	↓ MOL2 SDF SMILES Flexibase

62869774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(3-pyrazol-1-ylpr…

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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	7.17	-50.93	0	6	-1	78	278.332	5	↓ MOL2 SDF SMILES Flexibase

62870635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-3-carboxylic (3S)-3-propyl-1-(3-pyrazol-1-ylp…

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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)	1.17	7.9	-51.15	0	6	-1	78	292.359	6	↓ MOL2 SDF SMILES Flexibase

62870636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-3-carboxylic (3R)-3-propyl-1-(3-pyrazol-1-ylp…

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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)	1.17	7.93	-51.49	0	6	-1	78	292.359	6	↓ MOL2 SDF SMILES Flexibase

69461608

Analogs

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Popular Name: N-methyl-1-(3-pyrazol-1-ylpropanoyl)piperidine-4-carboxamide N-methyl-1-(3-pyrazol-1-ylpropan…

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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)	-0.11	3.6	-14.17	1	6	0	67	264.329	4	↓ MOL2 SDF SMILES Flexibase

65575417

Analogs

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Popular Name: 3-(3,5-dimethylpyrazol-1-yl)-1-(1-piperidyl)propan-1-one 3-(3,5-dimethylpyrazol-1-yl)-1-(…

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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)	1.36	6.48	-9.5	0	4	0	38	235.331	3	↓ MOL2 SDF SMILES Flexibase

70187734

Analogs

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Popular Name: 1-[4-(2-aminoethyl)-1-piperidyl]-3-pyrazol-1-yl-propan-1-one 1-[4-(2-aminoethyl)-1-piperidyl]…

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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)	0.04	4.02	-51.11	3	5	1	66	251.354	5	↓ MOL2 SDF SMILES Flexibase

70189282

Analogs

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Popular Name: 1-[4-[2-(methylamino)ethyl]-1-piperidyl]-3-pyrazol-1-yl-propan-1-one 1-[4-[2-(methylamino)ethyl]-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)	1.02	5.92	-46.45	2	5	1	55	265.381	6	↓ MOL2 SDF SMILES Flexibase

70191760

Analogs

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Popular Name: 1-[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]-3-pyrazol-1-yl-propan-1-one 1-[(2S)-2-[2-(methylamino)ethyl]…

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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)	0.96	5.87	-38.94	2	5	1	55	265.381	6	↓ MOL2 SDF SMILES Flexibase

70191762

Analogs

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Popular Name: 1-[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]-3-pyrazol-1-yl-propan-1-one 1-[(2R)-2-[2-(methylamino)ethyl]…

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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)	0.96	5.87	-38.96	2	5	1	55	265.381	6	↓ MOL2 SDF SMILES Flexibase

48782912

Analogs

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Popular Name: [(3R)-1-(3-pyrazol-1-ylpropanoyl)-3-piperidyl]methylurea [(3R)-1-(3-pyrazol-1-ylpropanoyl…

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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)	-0.16	1.65	-13.63	3	7	0	93	279.344	5	↓ MOL2 SDF SMILES Flexibase

48782914

Analogs

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Popular Name: [(3S)-1-(3-pyrazol-1-ylpropanoyl)-3-piperidyl]methylurea [(3S)-1-(3-pyrazol-1-ylpropanoyl…

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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)	-0.16	1.66	-13.89	3	7	0	93	279.344	5	↓ MOL2 SDF SMILES Flexibase

48792350

Analogs

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Popular Name: 2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-piperidyl]acetamide 2-[1-[3-(4-methylpyrazol-1-yl)pr…

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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)	0.34	3.47	-13.94	2	6	0	81	278.356	5	↓ MOL2 SDF SMILES Flexibase

48795021

Analogs

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Popular Name: N-[(3R)-1-(3-pyrazol-1-ylpropanoyl)-3-piperidyl]acetamide N-[(3R)-1-(3-pyrazol-1-ylpropano…

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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)	-0.45	3.77	-17.84	1	6	0	67	264.329	4	↓ MOL2 SDF SMILES Flexibase

48795023

Analogs

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Popular Name: N-[(3S)-1-(3-pyrazol-1-ylpropanoyl)-3-piperidyl]acetamide N-[(3S)-1-(3-pyrazol-1-ylpropano…

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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)	-0.45	3.76	-18.56	1	6	0	67	264.329	4	↓ MOL2 SDF SMILES Flexibase

48795160

Analogs

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Popular Name: N-[(3S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-3-piperidyl]acetamide N-[(3S)-1-[3-(4-methylpyrazol-1-…

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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)	-0.08	4.44	-18.21	1	6	0	67	278.356	4	↓ MOL2 SDF SMILES Flexibase

48795162

Analogs

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Popular Name: N-[(3R)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-3-piperidyl]acetamide N-[(3R)-1-[3-(4-methylpyrazol-1-…

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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)	-0.08	4.45	-17.52	1	6	0	67	278.356	4	↓ MOL2 SDF SMILES Flexibase

49519687

Analogs

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Popular Name: [(3S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-3-piperidyl]urea [(3S)-1-[3-(4-methylpyrazol-1-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)	-0.16	1.65	-19.06	3	7	0	93	279.344	4	↓ MOL2 SDF SMILES Flexibase

49519688

Analogs

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Popular Name: [(3R)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-3-piperidyl]urea [(3R)-1-[3-(4-methylpyrazol-1-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)	-0.16	1.66	-18.34	3	7	0	93	279.344	4	↓ MOL2 SDF SMILES Flexibase

67726340

Analogs

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Popular Name: 3-(4-chloropyrazol-1-yl)-1-[(3S,4R)-4-hydroxy-3-isobutyl-4-methyl-1-piperidyl]propan-1-one 3-(4-chloropyrazol-1-yl)-1-[(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)	2.57	5.75	-8.3	1	5	0	58	327.856	5	↓ 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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Embed Link to Results

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