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ZINC Item

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62853354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-(2-thienylmethyl)piperidine-3-carboxamide (3S)-3-ethyl-N-(2-thienylmethyl)…

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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)	1.83	4.63	-34.27	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase

62853355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-(2-thienylmethyl)piperidine-3-carboxamide (3R)-3-ethyl-N-(2-thienylmethyl)…

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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)	1.83	4.68	-34.95	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase

62853356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-(2-thienylmethyl)piperidine-3-carboxamide (3S)-3-methyl-N-(2-thienylmethyl…

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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	4.25	-33.49	3	3	1	46	239.364	3	↓ MOL2 SDF SMILES Flexibase

62853357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-(2-thienylmethyl)piperidine-3-carboxamide (3R)-3-methyl-N-(2-thienylmethyl…

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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	4.25	-33.79	3	3	1	46	239.364	3	↓ MOL2 SDF SMILES Flexibase

62853358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-N-(2-thienylmethyl)piperidine-3-carboxamide (3S)-3-propyl-N-(2-thienylmethyl…

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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)	2.39	5.39	-34.67	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase

62853359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-N-(2-thienylmethyl)piperidine-3-carboxamide (3R)-3-propyl-N-(2-thienylmethyl…

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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)	2.39	5.44	-35.36	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase

62853830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-[(1S)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[(1S)-1-(2-thieny…

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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)	2.39	5.45	-34.62	3	3	1	46	267.418	4	↓ MOL2 SDF SMILES Flexibase

62853831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-[(1S)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[(1S)-1-(2-thieny…

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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)	2.39	5.5	-34.06	3	3	1	46	267.418	4	↓ MOL2 SDF SMILES Flexibase

62853832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-[(1R)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[(1R)-1-(2-thieny…

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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)	2.39	5.45	-34.13	3	3	1	46	267.418	4	↓ MOL2 SDF SMILES Flexibase

62853833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-[(1R)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[(1R)-1-(2-thieny…

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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)	2.39	5.5	-34.82	3	3	1	46	267.418	4	↓ MOL2 SDF SMILES Flexibase

62853834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[(1S)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-3-methyl-N-[(1S)-1-(2-thien…

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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)	2.06	5.07	-33.32	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase

62853835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[(1R)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-3-methyl-N-[(1R)-1-(2-thien…

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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)	2.06	5.07	-33.62	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase

62853836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[(1S)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-3-methyl-N-[(1S)-1-(2-thien…

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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)	2.06	5.07	-33.62	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase

62853837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[(1R)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-3-methyl-N-[(1R)-1-(2-thien…

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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)	2.06	5.07	-33.32	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase

62853838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-N-[(1S)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-3-propyl-N-[(1S)-1-(2-thien…

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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)	2.95	6.21	-35.09	3	3	1	46	281.445	5	↓ MOL2 SDF SMILES Flexibase

62853839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-N-[(1S)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-3-propyl-N-[(1S)-1-(2-thien…

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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)	2.95	6.26	-34.46	3	3	1	46	281.445	5	↓ MOL2 SDF SMILES Flexibase

62853840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-N-[(1R)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-3-propyl-N-[(1R)-1-(2-thien…

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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)	2.95	6.21	-34.52	3	3	1	46	281.445	5	↓ MOL2 SDF SMILES Flexibase

62853841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-N-[(1R)-1-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-3-propyl-N-[(1R)-1-(2-thien…

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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)	2.95	6.26	-35.29	3	3	1	46	281.445	5	↓ MOL2 SDF SMILES Flexibase

62855156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-3-ethyl-piperidine-3-carboxamide (3S)-N-[(1S)-1-(5-chloro-2-thien…

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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)	3.19	6.07	-35.27	3	3	1	46	301.863	4	↓ MOL2 SDF SMILES Flexibase

62855157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-3-ethyl-piperidine-3-carboxamide (3R)-N-[(1S)-1-(5-chloro-2-thien…

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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)	3.19	6.13	-34.81	3	3	1	46	301.863	4	↓ MOL2 SDF SMILES Flexibase

62855158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-3-ethyl-piperidine-3-carboxamide (3S)-N-[(1R)-1-(5-chloro-2-thien…

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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)	3.19	6.07	-34.83	3	3	1	46	301.863	4	↓ MOL2 SDF SMILES Flexibase

62855159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-3-ethyl-piperidine-3-carboxamide (3R)-N-[(1R)-1-(5-chloro-2-thien…

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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)	3.19	6.12	-35.52	3	3	1	46	301.863	4	↓ MOL2 SDF SMILES Flexibase

62855160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-3-methyl-piperidine-3-carboxamide (3R)-N-[(1S)-1-(5-chloro-2-thien…

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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)	2.86	5.69	-34.11	3	3	1	46	287.836	3	↓ MOL2 SDF SMILES Flexibase

62855161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-3-methyl-piperidine-3-carboxamide (3R)-N-[(1R)-1-(5-chloro-2-thien…

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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)	2.86	5.69	-34.33	3	3	1	46	287.836	3	↓ MOL2 SDF SMILES Flexibase

62855162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-3-methyl-piperidine-3-carboxamide (3S)-N-[(1S)-1-(5-chloro-2-thien…

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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)	2.86	5.69	-34.36	3	3	1	46	287.836	3	↓ MOL2 SDF SMILES Flexibase

62855163

Analogs

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Popular Name: (3S)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-3-methyl-piperidine-3-carboxamide (3S)-N-[(1R)-1-(5-chloro-2-thien…

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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)	2.86	5.69	-34.1	3	3	1	46	287.836	3	↓ MOL2 SDF SMILES Flexibase

62855164

Analogs

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Popular Name: (3S)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-3-propyl-piperidine-3-carboxamide (3S)-N-[(1S)-1-(5-chloro-2-thien…

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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)	3.75	6.83	-35.72	3	3	1	46	315.89	5	↓ MOL2 SDF SMILES Flexibase

62855165

Analogs

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Popular Name: (3R)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-3-propyl-piperidine-3-carboxamide (3R)-N-[(1S)-1-(5-chloro-2-thien…

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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)	3.75	6.89	-35.31	3	3	1	46	315.89	5	↓ MOL2 SDF SMILES Flexibase

62855166

Analogs

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Popular Name: (3S)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-3-propyl-piperidine-3-carboxamide (3S)-N-[(1R)-1-(5-chloro-2-thien…

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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)	3.75	6.84	-35.24	3	3	1	46	315.89	5	↓ MOL2 SDF SMILES Flexibase

62855167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-3-propyl-piperidine-3-carboxamide (3R)-N-[(1R)-1-(5-chloro-2-thien…

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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)	3.75	6.88	-35.98	3	3	1	46	315.89	5	↓ MOL2 SDF SMILES Flexibase

62855490

Analogs

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Popular Name: (3S)-3-ethyl-N-[(1R)-2-methyl-1-(2-thienyl)propyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[(1R)-2-methyl-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)	3.14	6.51	-33.29	3	3	1	46	295.472	5	↓ MOL2 SDF SMILES Flexibase

62855491

Analogs

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Popular Name: (3R)-3-ethyl-N-[(1R)-2-methyl-1-(2-thienyl)propyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[(1R)-2-methyl-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)	3.14	6.31	-39.51	3	3	1	46	295.472	5	↓ MOL2 SDF SMILES Flexibase

62855492

Analogs

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Popular Name: (3S)-3-ethyl-N-[(1S)-2-methyl-1-(2-thienyl)propyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[(1S)-2-methyl-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)	3.14	6.95	-40.71	3	3	1	46	295.472	5	↓ MOL2 SDF SMILES Flexibase

62855493

Analogs

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Popular Name: (3R)-3-ethyl-N-[(1S)-2-methyl-1-(2-thienyl)propyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[(1S)-2-methyl-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)	3.14	6.58	-33.27	3	3	1	46	295.472	5	↓ MOL2 SDF SMILES Flexibase

62855494

Analogs

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Popular Name: (3R)-3-methyl-N-[(1S)-2-methyl-1-(2-thienyl)propyl]piperidine-3-carboxamide (3R)-3-methyl-N-[(1S)-2-methyl-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)	2.80	6.35	-33.33	3	3	1	46	281.445	4	↓ MOL2 SDF SMILES Flexibase

62855495

Analogs

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Popular Name: (3R)-3-methyl-N-[(1R)-2-methyl-1-(2-thienyl)propyl]piperidine-3-carboxamide (3R)-3-methyl-N-[(1R)-2-methyl-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)	2.80	6.37	-33.96	3	3	1	46	281.445	4	↓ MOL2 SDF SMILES Flexibase

62855496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[(1S)-2-methyl-1-(2-thienyl)propyl]piperidine-3-carboxamide (3S)-3-methyl-N-[(1S)-2-methyl-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)	2.80	6.35	-33.8	3	3	1	46	281.445	4	↓ MOL2 SDF SMILES Flexibase

62855497

Analogs

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Popular Name: (3S)-3-methyl-N-[(1R)-2-methyl-1-(2-thienyl)propyl]piperidine-3-carboxamide (3S)-3-methyl-N-[(1R)-2-methyl-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)	2.80	6.52	-33.23	3	3	1	46	281.445	4	↓ MOL2 SDF SMILES Flexibase

62855498

Analogs

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Popular Name: (3S)-N-[(1R)-2-methyl-1-(2-thienyl)propyl]-3-propyl-piperidine-3-carboxamide (3S)-N-[(1R)-2-methyl-1-(2-thien…

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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)	3.70	7.63	-34.12	3	3	1	46	309.499	6	↓ MOL2 SDF SMILES Flexibase

62855499

Analogs

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Popular Name: (3R)-N-[(1R)-2-methyl-1-(2-thienyl)propyl]-3-propyl-piperidine-3-carboxamide (3R)-N-[(1R)-2-methyl-1-(2-thien…

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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)	3.70	7.5	-35.67	3	3	1	46	309.499	6	↓ MOL2 SDF SMILES Flexibase

62855500

Analogs

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Popular Name: (3S)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]-3-propyl-piperidine-3-carboxamide (3S)-N-[(1S)-2-methyl-1-(2-thien…

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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)	3.70	7.49	-35.26	3	3	1	46	309.499	6	↓ MOL2 SDF SMILES Flexibase

62855501

Analogs

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Popular Name: (3R)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]-3-propyl-piperidine-3-carboxamide (3R)-N-[(1S)-2-methyl-1-(2-thien…

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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)	3.70	7.54	-34.37	3	3	1	46	309.499	6	↓ MOL2 SDF SMILES Flexibase

62855544

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)	1.51	6.12	-34.28	3	5	1	72	311.427	6	↓ MOL2 SDF SMILES Flexibase

62855545

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)	1.51	6.12	-35.37	3	5	1	72	311.427	6	↓ MOL2 SDF SMILES Flexibase

62855546

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)	1.51	6.12	-35.34	3	5	1	72	311.427	6	↓ MOL2 SDF SMILES Flexibase

62855547

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)	1.51	6.12	-34.29	3	5	1	72	311.427	6	↓ MOL2 SDF SMILES Flexibase

62855732

Analogs

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Popular Name: (3S)-3-[[(3S)-3-ethylpiperidine-3-carbonyl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(3S)-3-ethylpiperidine-…

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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)	1.53	6.82	-48	3	5	0	86	310.419	6	↓ MOL2 SDF SMILES Flexibase

62855733

Analogs

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Popular Name: (3S)-3-[[(3R)-3-ethylpiperidine-3-carbonyl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(3R)-3-ethylpiperidine-…

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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)	1.53	6.84	-58.62	3	5	0	86	310.419	6	↓ MOL2 SDF SMILES Flexibase

62855734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(3S)-3-ethylpiperidine-3-carbonyl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(3S)-3-ethylpiperidine-…

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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)	1.53	6.73	-55.8	3	5	0	86	310.419	6	↓ MOL2 SDF SMILES Flexibase

62855735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(3R)-3-ethylpiperidine-3-carbonyl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(3R)-3-ethylpiperidine-…

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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)	1.53	6.74	-43.01	3	5	0	86	310.419	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38079
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 = 38079 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38079&filter.purchasability=annotated

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": "38079"        

    });
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