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ZINC Item

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52949139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (2S,3R)-1-butyl-2-(2-methoxyphen…

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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)	3.50	7.71	-11.79	1	5	0	59	386.414	8	↓ MOL2 SDF SMILES Flexibase

52949141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (2R,3R)-1-butyl-2-(2-methoxyphen…

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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)	3.50	7.11	-12.96	1	5	0	59	386.414	8	↓ MOL2 SDF SMILES Flexibase

52949143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (2S,3S)-1-butyl-2-(2-methoxyphen…

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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)	3.50	8.26	-9.79	1	5	0	59	386.414	8	↓ MOL2 SDF SMILES Flexibase

52949144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (2R,3S)-1-butyl-2-(2-methoxyphen…

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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)	3.50	7.7	-11.81	1	5	0	59	386.414	8	↓ MOL2 SDF SMILES Flexibase

12404812

Analogs

13536105
13536110
13536115
20273070
20273071

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Ethyl-2-(3-methoxy-phenyl)-6-oxo-piperidine-3-carboxylic acid 1-Ethyl-2-(3-methoxy-phenyl)-6-o…

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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	0.96	-47.26	0	5	-1	70	276.312	4	↓ MOL2 SDF SMILES Flexibase

22690918

Analogs

25442723
25442727
25442731
25442735

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynyl-piperidine-3-carboxamide (2R,3S)-1-butyl-2-(2-methoxyphen…

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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)	2.73	7.77	-14.54	1	5	0	59	342.439	7	↓ MOL2 SDF SMILES Flexibase

22690920

Analogs

25442723
25442727
25442731
25442735

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynyl-piperidine-3-carboxamide (2S,3S)-1-butyl-2-(2-methoxyphen…

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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)	2.73	7.09	-15.45	1	5	0	59	342.439	7	↓ MOL2 SDF SMILES Flexibase

22690923

Analogs

25442723
25442727
25442731
25442735

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynyl-piperidine-3-carboxamide (2R,3R)-1-butyl-2-(2-methoxyphen…

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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)	2.73	8.32	-11.44	1	5	0	59	342.439	7	↓ MOL2 SDF SMILES Flexibase

22690926

Analogs

25442723
25442727
25442731
25442735

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynyl-piperidine-3-carboxamide (2S,3R)-1-butyl-2-(2-methoxyphen…

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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)	2.73	7.78	-14.57	1	5	0	59	342.439	7	↓ MOL2 SDF SMILES Flexibase

22699083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-butyl-2-(2-methoxyphenyl)-N'-(3-methylbutanoyl)-6-oxo-piperidine-3-carbohydrazide (2R,3S)-1-butyl-2-(2-methoxyphen…

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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)	3.31	8.09	-14.2	2	7	0	88	403.523	9	↓ MOL2 SDF SMILES Flexibase

22699084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N'-(3-methylbutanoyl)-6-oxo-piperidine-3-carbohydrazide (2S,3S)-1-butyl-2-(2-methoxyphen…

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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)	3.31	7.51	-14.53	2	7	0	88	403.523	9	↓ MOL2 SDF SMILES Flexibase

22699085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-butyl-2-(2-methoxyphenyl)-N'-(3-methylbutanoyl)-6-oxo-piperidine-3-carbohydrazide (2R,3R)-1-butyl-2-(2-methoxyphen…

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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)	3.31	8.65	-12.85	2	7	0	88	403.523	9	↓ MOL2 SDF SMILES Flexibase

22699086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-butyl-2-(2-methoxyphenyl)-N'-(3-methylbutanoyl)-6-oxo-piperidine-3-carbohydrazide (2S,3R)-1-butyl-2-(2-methoxyphen…

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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)	3.31	8.09	-14.14	2	7	0	88	403.523	9	↓ MOL2 SDF SMILES Flexibase

22702411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-butyl-2-(2-methoxyphenyl)-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-piperidine-3-carboxami (2R,3S)-1-butyl-2-(2-methoxyphen…

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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)	2.80	7.05	-19.34	2	7	0	88	417.55	10	↓ MOL2 SDF SMILES Flexibase

22702412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-piperidine-3-carboxami (2S,3S)-1-butyl-2-(2-methoxyphen…

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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)	2.80	6.38	-20.51	2	7	0	88	417.55	10	↓ MOL2 SDF SMILES Flexibase

22702414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-butyl-2-(2-methoxyphenyl)-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-piperidine-3-carboxami (2R,3R)-1-butyl-2-(2-methoxyphen…

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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)	2.80	7.6	-17.14	2	7	0	88	417.55	10	↓ MOL2 SDF SMILES Flexibase

22702416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-piperidine-3-carboxami (2S,3R)-1-butyl-2-(2-methoxyphen…

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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)	2.80	6.09	-22.48	2	7	0	88	417.55	10	↓ MOL2 SDF SMILES Flexibase

57959133

Analogs

7807767
7807768
7807769

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(1S)-1-methylpropyl]-6-oxo-piperidine-3-carboxamide (2S,3R)-1-butyl-2-(2-methoxyphen…

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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)	3.78	9.01	-12.68	1	5	0	59	360.498	8	↓ MOL2 SDF SMILES Flexibase

57959137

Analogs

7807767
7807768
7807769

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(1S)-1-methylpropyl]-6-oxo-piperidine-3-carboxamide (2R,3R)-1-butyl-2-(2-methoxyphen…

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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)	3.78	8.42	-13.79	1	5	0	59	360.498	8	↓ MOL2 SDF SMILES Flexibase

57959147

Analogs

7807767
7807768
7807769

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(1S)-1-methylpropyl]-6-oxo-piperidine-3-carboxamide (2S,3S)-1-butyl-2-(2-methoxyphen…

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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)	3.78	9.58	-10.13	1	5	0	59	360.498	8	↓ MOL2 SDF SMILES Flexibase

57959152

Analogs

7807767
7807768
7807769

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(1S)-1-methylpropyl]-6-oxo-piperidine-3-carboxamide (2R,3S)-1-butyl-2-(2-methoxyphen…

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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)	3.78	9	-12.78	1	5	0	59	360.498	8	↓ MOL2 SDF SMILES Flexibase

57959445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-butyl-N-(2-methoxyethyl)-2-(2-methoxyphenyl)-6-oxo-piperidine-3-carboxamide (2S,3R)-1-butyl-N-(2-methoxyethy…

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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)	2.56	6.33	-13.19	1	6	0	68	362.47	9	↓ MOL2 SDF SMILES Flexibase

57959451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-butyl-N-(2-methoxyethyl)-2-(2-methoxyphenyl)-6-oxo-piperidine-3-carboxamide (2R,3R)-1-butyl-N-(2-methoxyethy…

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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)	2.56	5.73	-14.09	1	6	0	68	362.47	9	↓ MOL2 SDF SMILES Flexibase

57959459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-butyl-N-(2-methoxyethyl)-2-(2-methoxyphenyl)-6-oxo-piperidine-3-carboxamide (2S,3S)-1-butyl-N-(2-methoxyethy…

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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)	2.56	6.88	-11.01	1	6	0	68	362.47	9	↓ MOL2 SDF SMILES Flexibase

57959465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-butyl-N-(2-methoxyethyl)-2-(2-methoxyphenyl)-6-oxo-piperidine-3-carboxamide (2R,3S)-1-butyl-N-(2-methoxyethy…

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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)	2.56	6.32	-13.01	1	6	0	68	362.47	9	↓ MOL2 SDF SMILES Flexibase

57959963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-(3-methoxypropyl)-6-oxo-piperidine-3-carboxamide (2S,3R)-1-butyl-2-(2-methoxyphen…

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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)	2.83	7.08	-13.4	1	6	0	68	376.497	10	↓ MOL2 SDF SMILES Flexibase

57959967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-butyl-2-(2-methoxyphenyl)-N-(3-methoxypropyl)-6-oxo-piperidine-3-carboxamide (2R,3R)-1-butyl-2-(2-methoxyphen…

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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)	2.83	6.48	-14.57	1	6	0	68	376.497	10	↓ MOL2 SDF SMILES Flexibase

57959975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-(3-methoxypropyl)-6-oxo-piperidine-3-carboxamide (2S,3S)-1-butyl-2-(2-methoxyphen…

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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)	2.83	7.63	-11.11	1	6	0	68	376.497	10	↓ MOL2 SDF SMILES Flexibase

57959981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-butyl-2-(2-methoxyphenyl)-N-(3-methoxypropyl)-6-oxo-piperidine-3-carboxamide (2R,3S)-1-butyl-2-(2-methoxyphen…

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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)	2.83	7.07	-13.48	1	6	0	68	376.497	10	↓ MOL2 SDF SMILES Flexibase

58338680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-butyl-N-(3-ethoxypropyl)-2-(2-methoxyphenyl)-6-oxo-piperidine-3-carboxamide (2S,3R)-1-butyl-N-(3-ethoxypropy…

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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)	3.20	8.04	-13.33	1	6	0	68	390.524	11	↓ MOL2 SDF SMILES Flexibase

58338682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-butyl-N-(3-ethoxypropyl)-2-(2-methoxyphenyl)-6-oxo-piperidine-3-carboxamide (2R,3R)-1-butyl-N-(3-ethoxypropy…

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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)	3.20	7.45	-14.47	1	6	0	68	390.524	11	↓ MOL2 SDF SMILES Flexibase

58338684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-butyl-N-(3-ethoxypropyl)-2-(2-methoxyphenyl)-6-oxo-piperidine-3-carboxamide (2S,3S)-1-butyl-N-(3-ethoxypropy…

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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)	3.20	8.6	-10.95	1	6	0	68	390.524	11	↓ MOL2 SDF SMILES Flexibase

58338686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-butyl-N-(3-ethoxypropyl)-2-(2-methoxyphenyl)-6-oxo-piperidine-3-carboxamide (2R,3S)-1-butyl-N-(3-ethoxypropy…

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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)	3.20	8.03	-13.36	1	6	0	68	390.524	11	↓ MOL2 SDF SMILES Flexibase

61429359

Analogs

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Popular Name: methyl 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)	3.33	8.37	-11.01	0	5	0	56	319.401	7	↓ MOL2 SDF SMILES Flexibase

2788605

Analogs

2788606
2788607
2788608

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-nitro-6-(3-nitrophenyl)-2-piperidone (5S,6S)-5-nitro-6-(3-nitrophenyl…

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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	5.79	-14.91	1	8	0	121	265.225	3	↓ MOL2 SDF SMILES Flexibase

2788606

Analogs

2788607
2788608
2788605

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-nitro-6-(3-nitrophenyl)-2-piperidone (5S,6R)-5-nitro-6-(3-nitrophenyl…

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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	5.87	-13.75	1	8	0	121	265.225	3	↓ MOL2 SDF SMILES Flexibase

2788607

Analogs

2788608
2788605

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-nitro-6-(3-nitrophenyl)-2-piperidone (5R,6S)-5-nitro-6-(3-nitrophenyl…

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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	5.87	-13.76	1	8	0	121	265.225	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	6.05	-41.53	1	8	-1	127	264.217	2	↓ MOL2 SDF SMILES Flexibase

2788608

Analogs

2788605

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-5-nitro-6-(3-nitrophenyl)-2-piperidone (5R,6R)-5-nitro-6-(3-nitrophenyl…

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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	5.79	-14.87	1	8	0	121	265.225	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	6.06	-41.49	1	8	-1	127	264.217	2	↓ MOL2 SDF SMILES Flexibase

2792858

Analogs

718773

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-6-(4-bromo-2,5-dimethoxy-phenyl)-5-nitro-2-piperidone (5S,6S)-6-(4-bromo-2,5-dimethoxy…

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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)	1.95	4.56	-12.61	1	7	0	93	359.176	4	↓ MOL2 SDF SMILES Flexibase

69485194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3-fluorophenyl)-1-[(1S)-3-methoxy-1-methyl-propyl]-6-oxo-piperidine-3-carboxylic (2S,3R)-2-(3-fluorophenyl)-1-[(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)	1.99	8.57	-41.05	0	5	-1	70	322.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	6.56	-10.43	1	5	0	67	323.364	6	↓ MOL2 SDF SMILES Flexibase

69485195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3-fluorophenyl)-1-[(1R)-3-methoxy-1-methyl-propyl]-6-oxo-piperidine-3-carboxylic (2S,3R)-2-(3-fluorophenyl)-1-[(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)	1.99	8.08	-41.89	0	5	-1	70	322.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	6.05	-10.28	1	5	0	67	323.364	6	↓ MOL2 SDF SMILES Flexibase

69485198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(3-fluorophenyl)-1-[(1S)-3-methoxy-1-methyl-propyl]-6-oxo-piperidine-3-carboxylic (2R,3R)-2-(3-fluorophenyl)-1-[(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)	1.99	8.05	-43.55	0	5	-1	70	322.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5.96	-11.15	1	5	0	67	323.364	6	↓ MOL2 SDF SMILES Flexibase

69485200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(3-fluorophenyl)-1-[(1R)-3-methoxy-1-methyl-propyl]-6-oxo-piperidine-3-carboxylic (2R,3R)-2-(3-fluorophenyl)-1-[(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)	1.99	8.45	-44.34	0	5	-1	70	322.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	6.28	-10.65	1	5	0	67	323.364	6	↓ MOL2 SDF SMILES Flexibase

69487747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-6-oxo-piperidine-3-carboxylic (2S,3R)-2-(3-methoxyphenyl)-1-(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)	1.55	7	-45.4	0	6	-1	79	320.365	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	4.98	-11.51	1	6	0	76	321.373	7	↓ MOL2 SDF SMILES Flexibase

69487748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-6-oxo-piperidine-3-carboxylic (2R,3R)-2-(3-methoxyphenyl)-1-(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)	1.55	6.98	-49.16	0	6	-1	79	320.365	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	4.82	-12.28	1	6	0	76	321.373	7	↓ MOL2 SDF SMILES Flexibase

69487752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-6-oxo-piperidine-3-carboxylic (2S,3S)-2-(3-methoxyphenyl)-1-(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)	1.55	6.87	-46.46	0	6	-1	79	320.365	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	4.92	-12.09	1	6	0	76	321.373	7	↓ MOL2 SDF SMILES Flexibase

69487754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-6-oxo-piperidine-3-carboxylic (2R,3S)-2-(3-methoxyphenyl)-1-(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)	1.55	6.32	-51.24	0	6	-1	79	320.365	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	4.37	-16.43	1	6	0	76	321.373	7	↓ MOL2 SDF SMILES Flexibase

69491236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-[(2S)-2-hydroxypropyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic (2S,3R)-1-[(2S)-2-hydroxypropyl]…

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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)	1.84	6.06	-46.75	1	5	-1	81	344.309	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.21	-9.68	2	5	0	78	345.317	5	↓ MOL2 SDF SMILES Flexibase

69491238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-[(2R)-2-hydroxypropyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic (2S,3R)-1-[(2R)-2-hydroxypropyl]…

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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)	1.84	6.74	-45.85	1	5	-1	81	344.309	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.85	-10.82	2	5	0	78	345.317	5	↓ MOL2 SDF SMILES Flexibase

69491240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-[(2S)-2-hydroxypropyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic (2R,3R)-1-[(2S)-2-hydroxypropyl]…

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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)	1.84	6.93	-48.28	1	5	-1	81	344.309	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.74	-12.65	2	5	0	78	345.317	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32542
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 = 32542 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=32542&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "32542"        

    });
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