ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52943187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-nitrophenyl)methyl]-3-[(3S)-3-piperidyl]propanamide N-[(3-nitrophenyl)methyl]-3-[(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)	1.50	6.58	-47.69	3	6	1	92	292.359	6	↓ MOL2 SDF SMILES Flexibase

52943188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-nitrophenyl)methyl]-3-[(3R)-3-piperidyl]propanamide N-[(3-nitrophenyl)methyl]-3-[(3R…

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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)	1.50	6.58	-48.06	3	6	1	92	292.359	6	↓ MOL2 SDF SMILES Flexibase

11818159

Analogs

11818160

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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)	2.12	0.02	-23.57	1	7	0	85	404.507	11	↓ MOL2 SDF SMILES Flexibase

11818160

Analogs

11818159

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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)	2.12	0.01	-23.15	1	7	0	85	404.507	11	↓ MOL2 SDF SMILES Flexibase

11818394

Analogs

11818395

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(2-methylsulfanylacetyl)-3-piperidyl]propanamide N-[(2-fluorophenyl)methyl]-3-[(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)	2.12	-0.87	-14.56	1	4	0	49	352.475	7	↓ MOL2 SDF SMILES Flexibase

11818395

Analogs

11818394

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylacetyl)-3-piperidyl]propanamide N-[(2-fluorophenyl)methyl]-3-[(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)	2.12	-0.88	-14.84	1	4	0	49	352.475	7	↓ MOL2 SDF SMILES Flexibase

11838484

Analogs

11838486

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-but-2-ynoyl-3-piperidyl]-N-[(3,4-difluorophenyl)methyl]propanamide 3-[(3S)-1-but-2-ynoyl-3-piperidy…

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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)	2.71	1.03	-14.78	1	4	0	49	348.393	5	↓ MOL2 SDF SMILES Flexibase

11838486

Analogs

11838484

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-1-but-2-ynoyl-3-piperidyl]-N-[(3,4-difluorophenyl)methyl]propanamide 3-[(3R)-1-but-2-ynoyl-3-piperidy…

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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)	2.71	1.02	-14.95	1	4	0	49	348.393	5	↓ MOL2 SDF SMILES Flexibase

11841255

Analogs

11841257
12314662
12314663
12594641
12594647

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-isopentyl-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.86	0.2	-41.71	2	5	1	52	377.549	10	↓ MOL2 SDF SMILES Flexibase

11841257

Analogs

12314662
12314663
12594641
12594647
12703095

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-isopentyl-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.86	0.2	-41.54	2	5	1	52	377.549	10	↓ MOL2 SDF SMILES Flexibase

11841584

Analogs

11841586

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-(4,4,4-trifluorobutyl)-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.67	1.72	-48.44	2	5	1	52	417.492	11	↓ MOL2 SDF SMILES Flexibase

11841586

Analogs

11841584

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-(4,4,4-trifluorobutyl)-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.67	1.72	-48.24	2	5	1	52	417.492	11	↓ MOL2 SDF SMILES Flexibase

11841799

Analogs

11841800

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(E)-4-methylpent-2-enyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.36	0.77	-40.39	2	5	1	52	389.56	10	↓ MOL2 SDF SMILES Flexibase

11841800

Analogs

11841799

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(E)-4-methylpent-2-enyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.36	0.54	-41.67	2	5	1	52	389.56	10	↓ MOL2 SDF SMILES Flexibase

11843147

Analogs

11843148

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-(3-methylsulfanylpropyl)-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.00	-0.4	-43.46	2	5	1	52	395.589	11	↓ MOL2 SDF SMILES Flexibase

11843148

Analogs

11843147

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-(3-methylsulfanylpropyl)-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.00	-0.61	-44.82	2	5	1	52	395.589	11	↓ MOL2 SDF SMILES Flexibase

36756996

Analogs

6306580

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-isopropyl-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-benzyl-N-isopropyl-3-[(3S)-3,4…

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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	9.14	-42.36	2	3	1	37	289.443	6	↓ MOL2 SDF SMILES Flexibase

36756997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-isopropyl-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-benzyl-N-isopropyl-3-[(3R)-3,4…

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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	9.13	-42.27	2	3	1	37	289.443	6	↓ MOL2 SDF SMILES Flexibase

36757000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-benzyl-N-methyl-3-[(3S)-3,4,5,…

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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)	1.81	7.99	-43.25	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase

36757001

Analogs

48302227
48302228
48342287
48342289
5411758

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-benzyl-N-methyl-3-[(3R)-3,4,5,…

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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)	1.81	7.98	-43.01	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase

36757030

Analogs

2064682

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(2-methoxyphenyl)methyl]-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)	1.57	5.21	-43.52	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase

36757031

Analogs

2064682

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(2-methoxyphenyl)methyl]-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)	1.57	5.21	-43.35	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase

36757073

Analogs

5591047
5591113

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(4-methoxyphenyl)methyl]-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)	1.62	5.17	-43.65	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase

36757074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(4-methoxyphenyl)methyl]-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)	1.62	5.17	-43.75	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase

36757075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-benzyl-3-[(3S)-3,4,5,6-tetrahy…

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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)	1.57	5.87	-42.25	3	3	1	46	247.362	5	↓ MOL2 SDF SMILES Flexibase

36757076

Analogs

2057783
2057784

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-benzyl-3-[(3R)-3,4,5,6-tetrahy…

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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)	1.57	5.87	-42.25	3	3	1	46	247.362	5	↓ MOL2 SDF SMILES Flexibase

36757142

Analogs

4946824

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-phenylethyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(1S)-1-phenylethyl]-3-[(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)	2.12	6.7	-42.93	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase

36757143

Analogs

4946824

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-phenylethyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(1R)-1-phenylethyl]-3-[(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)	2.12	6.7	-42.75	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase

36757144

Analogs

4946824

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-phenylethyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(1S)-1-phenylethyl]-3-[(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)	2.12	6.7	-42.73	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase

36757146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-phenylethyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(1R)-1-phenylethyl]-3-[(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)	2.12	6.7	-42.95	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase

36757175

Analogs

2748870

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(4-fluorophenyl)methyl]-3-[(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)	1.73	5.94	-43.42	3	3	1	46	265.352	5	↓ MOL2 SDF SMILES Flexibase

36757176

Analogs

2748870

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(4-fluorophenyl)methyl]-3-[(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)	1.73	5.94	-43.43	3	3	1	46	265.352	5	↓ MOL2 SDF SMILES Flexibase

36757198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(2-fluorophenyl)methyl]-3-[(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)	1.68	5.89	-43.33	3	3	1	46	265.352	5	↓ MOL2 SDF SMILES Flexibase

36757200

Analogs

4184875
3284830

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(2-fluorophenyl)methyl]-3-[(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)	1.68	5.89	-43	3	3	1	46	265.352	5	↓ MOL2 SDF SMILES Flexibase

36757257

Analogs

48342287
48342289
2057694
2057695

Draw Identity 99% 90% 80% 70%

Popular Name: N-(p-tolylmethyl)-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-(p-tolylmethyl)-3-[(3S)-3,4,5,…

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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)	2.02	6.54	-42.22	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase

36757258

Analogs

48342287
48342289
2057694
2057695

Draw Identity 99% 90% 80% 70%

Popular Name: N-(p-tolylmethyl)-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-(p-tolylmethyl)-3-[(3R)-3,4,5,…

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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)	2.02	6.54	-42.23	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase

36757381

Analogs

48302227
48302228
48342287
48342289

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(p-tolylmethyl)-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-methyl-N-(p-tolylmethyl)-3-[(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)	2.26	8.66	-43.24	2	3	1	37	275.416	5	↓ MOL2 SDF SMILES Flexibase

36757382

Analogs

48302227
48302228
48342287
48342289

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(p-tolylmethyl)-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-methyl-N-(p-tolylmethyl)-3-[(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)	2.26	8.65	-43.02	2	3	1	37	275.416	5	↓ MOL2 SDF SMILES Flexibase

36757385

Analogs

37801037
43589018
43589019
32974414

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(3-fluorophenyl)methyl]-N-met…

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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	8.05	-45.3	2	3	1	37	279.379	5	↓ MOL2 SDF SMILES Flexibase

36757386

Analogs

37801037
43589018
43589019
32974414

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(3-fluorophenyl)methyl]-N-met…

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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	8.04	-45	2	3	1	37	279.379	5	↓ MOL2 SDF SMILES Flexibase

36757399

Analogs

44806758
45170789

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(3-fluorophenyl)methyl]-3-[(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)	1.71	5.94	-43.23	3	3	1	46	265.352	5	↓ MOL2 SDF SMILES Flexibase

36757400

Analogs

44806758
45170789

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-[(3-fluorophenyl)methyl]-3-[(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)	1.71	5.94	-43.45	3	3	1	46	265.352	5	↓ MOL2 SDF SMILES Flexibase

36757407

Analogs

48302227
48302228
48342287
48342289
5411758

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-benzyl-N-ethyl-3-[(3S)-3,4,5,6…

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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)	2.19	8.9	-42.78	2	3	1	37	275.416	6	↓ MOL2 SDF SMILES Flexibase

36757408

Analogs

48302227
48302228
48342287
48342289
5411758

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanamide N-benzyl-N-ethyl-3-[(3R)-3,4,5,6…

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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)	2.19	8.9	-42.61	2	3	1	37	275.416	6	↓ MOL2 SDF SMILES Flexibase

63003684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-hydroxy-1-phenyl-ethyl]-3-[(3S)-3-piperidyl]propanamide N-[(1S)-2-hydroxy-1-phenyl-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)	1.12	3.53	-42.78	4	4	1	66	277.388	6	↓ MOL2 SDF SMILES Flexibase

63003685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-hydroxy-1-phenyl-ethyl]-3-[(3S)-3-piperidyl]propanamide N-[(1R)-2-hydroxy-1-phenyl-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)	1.12	3.53	-42.89	4	4	1	66	277.388	6	↓ MOL2 SDF SMILES Flexibase

63003686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-hydroxy-1-phenyl-ethyl]-3-[(3R)-3-piperidyl]propanamide N-[(1S)-2-hydroxy-1-phenyl-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)	1.12	3.53	-42.86	4	4	1	66	277.388	6	↓ MOL2 SDF SMILES Flexibase

63003687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-hydroxy-1-phenyl-ethyl]-3-[(3R)-3-piperidyl]propanamide N-[(1R)-2-hydroxy-1-phenyl-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)	1.12	3.53	-42.78	4	4	1	66	277.388	6	↓ MOL2 SDF SMILES Flexibase

65508939

Analogs

43588997
43588999
43589159
43589161

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-N-methyl-3-[(3R)-1-methyl-3-piperidyl]propanamide N-[(3-chlorophenyl)methyl]-N-met…

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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)	3.06	10.72	-38.18	1	3	1	25	309.861	5	↓ MOL2 SDF SMILES Flexibase

65508940

Analogs

43588997
43588999
43589159
43589161

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-N-methyl-3-[(3S)-1-methyl-3-piperidyl]propanamide N-[(3-chlorophenyl)methyl]-N-met…

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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)	3.06	10.71	-37.98	1	3	1	25	309.861	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37538
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 = 37538 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Embed Link to Results

<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": "37538"        

    });
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