ZINC 12

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ZINC Item

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49628149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]piperidine-4-carboxamide 1-[5-(3-hydroxyprop-1-ynyl)pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.28	0.11	-17.85	3	6	0	97	287.319	2	↓ MOL2 SDF SMILES Flexibase

49628157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-(4-methyl-1-piperidyl)methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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)	0.36	4.09	-10.46	1	4	0	53	258.321	1	↓ MOL2 SDF SMILES Flexibase

49628158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-(4-methyl-1-piperidyl)methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.64	4.85	-8.74	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-[(2R)-2-methyl-1-piperidyl]methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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	3.91	-10.67	1	4	0	53	258.321	1	↓ MOL2 SDF SMILES Flexibase

49628178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-[(2S)-2-methyl-1-piperidyl]methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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	3.91	-9.85	1	4	0	53	258.321	1	↓ MOL2 SDF SMILES Flexibase

49628179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(2R)-2-methyl-1-piperidyl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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	4.68	-9.02	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(2S)-2-methyl-1-piperidyl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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	4.68	-8.58	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-[(3R)-3-methyl-1-piperidyl]methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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)	0.36	4.08	-10.15	1	4	0	53	258.321	1	↓ MOL2 SDF SMILES Flexibase

49628218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-[(3S)-3-methyl-1-piperidyl]methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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)	0.36	4.08	-10.26	1	4	0	53	258.321	1	↓ MOL2 SDF SMILES Flexibase

49628219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(3R)-3-methyl-1-piperidyl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.64	4.85	-8.65	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(3S)-3-methyl-1-piperidyl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.64	4.86	-8.88	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]piperidine-3-carboxamide (3S)-1-[5-(3-hydroxyprop-1-ynyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.28	0.09	-13.74	3	6	0	97	287.319	2	↓ MOL2 SDF SMILES Flexibase

49628297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]piperidine-3-carboxamide (3R)-1-[5-(3-hydroxyprop-1-ynyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.28	0.11	-13.95	3	6	0	97	287.319	2	↓ MOL2 SDF SMILES Flexibase

49628313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-hydroxy-1-piperidyl)-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone (4-hydroxy-1-piperidyl)-[5-(3-hy…

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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)	-1.76	0.11	-12.87	2	5	0	74	260.293	1	↓ MOL2 SDF SMILES Flexibase

49628314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-(4-hydroxy-1-piperidyl)methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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)	-1.49	0.89	-10.99	2	5	0	74	274.32	2	↓ MOL2 SDF SMILES Flexibase

49628354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2S,6R)-2,6-dimethyl-1-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)	0.78	3.77	-9.24	1	4	0	53	272.348	1	↓ MOL2 SDF SMILES Flexibase

49628355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2S,6S)-2,6-dimethyl-1-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)	0.78	4.44	-9.74	1	4	0	53	272.348	1	↓ MOL2 SDF SMILES Flexibase

49628356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2R,6R)-2,6-dimethyl-1-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)	0.78	4.4	-10.24	1	4	0	53	272.348	1	↓ MOL2 SDF SMILES Flexibase

49628357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(2S,6R)-2,6-dimethyl-1-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)	1.05	4.53	-7.82	1	4	0	53	286.375	2	↓ MOL2 SDF SMILES Flexibase

49628358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(2S,6S)-2,6-dimethyl-1-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)	1.05	5.21	-8.52	1	4	0	53	286.375	2	↓ MOL2 SDF SMILES Flexibase

49628359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(2R,6R)-2,6-dimethyl-1-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)	1.05	5.17	-8.54	1	4	0	53	286.375	2	↓ MOL2 SDF SMILES Flexibase

49628363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R)-3,5-dimethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(3S,5R)-3,5-dimethyl-1-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)	0.84	4.67	-9.98	1	4	0	53	272.348	1	↓ MOL2 SDF SMILES Flexibase

49628364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(3S,5S)-3,5-dimethyl-1-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)	0.84	4.9	-10.3	1	4	0	53	272.348	1	↓ MOL2 SDF SMILES Flexibase

49628365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R)-3,5-dimethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(3R,5R)-3,5-dimethyl-1-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)	0.84	4.9	-9.97	1	4	0	53	272.348	1	↓ MOL2 SDF SMILES Flexibase

49628366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R)-3,5-dimethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(3S,5R)-3,5-dimethyl-1-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)	1.11	5.44	-8.55	1	4	0	53	286.375	2	↓ MOL2 SDF SMILES Flexibase

49628367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(3S,5S)-3,5-dimethyl-1-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)	1.11	5.68	-8.69	1	4	0	53	286.375	2	↓ MOL2 SDF SMILES Flexibase

49628368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R)-3,5-dimethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(3R,5R)-3,5-dimethyl-1-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)	1.11	5.67	-8.52	1	4	0	53	286.375	2	↓ MOL2 SDF SMILES Flexibase

49628386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2-hydroxyethyl)-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2R)-2-(2-hydroxyethyl)-1-piper…

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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)	-0.25	1.18	-14.13	2	5	0	74	288.347	3	↓ MOL2 SDF SMILES Flexibase

49628387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(2-hydroxyethyl)-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2S)-2-(2-hydroxyethyl)-1-piper…

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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)	-0.25	1.18	-14.65	2	5	0	74	288.347	3	↓ MOL2 SDF SMILES Flexibase

49628475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-(4-methoxy-1-piperidyl)methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.14	2.49	-11.9	1	5	0	63	274.32	2	↓ MOL2 SDF SMILES Flexibase

49628476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-(4-methoxy-1-piperidyl)methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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)	-0.87	3.25	-10.43	1	5	0	63	288.347	3	↓ MOL2 SDF SMILES Flexibase

49628491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(dimethylamino)-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [4-(dimethylamino)-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)	-0.36	4.5	-47.08	2	5	1	58	288.371	2	↓ MOL2 SDF SMILES Flexibase

49628507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-ethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(3R)-3-ethyl-1-piperidyl]-[5-(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)	0.87	4.72	-10.24	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-ethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(3S)-3-ethyl-1-piperidyl]-[5-(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)	0.87	4.74	-10.33	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628509

Analogs

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Popular Name: [(3R)-3-ethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(3R)-3-ethyl-1-piperidyl]-[5-(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)	1.14	5.48	-8.51	1	4	0	53	286.375	3	↓ MOL2 SDF SMILES Flexibase

49628510

Analogs

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Popular Name: [(3S)-3-ethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(3S)-3-ethyl-1-piperidyl]-[5-(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)	1.14	5.51	-8.81	1	4	0	53	286.375	3	↓ MOL2 SDF SMILES Flexibase

49628543

Analogs

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Popular Name: [(3S)-3-(hydroxymethyl)-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(3S)-3-(hydroxymethyl)-1-piperi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.64	0.73	-14.36	2	5	0	74	274.32	2	↓ MOL2 SDF SMILES Flexibase

49628544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(hydroxymethyl)-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(3R)-3-(hydroxymethyl)-1-piperi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.64	0.74	-12.71	2	5	0	74	274.32	2	↓ MOL2 SDF SMILES Flexibase

49628545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(3S)-3-(hydroxymethyl)-1-piperidyl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	1.51	-12.52	2	5	0	74	288.347	3	↓ MOL2 SDF SMILES Flexibase

49628546

Analogs

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Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(3R)-3-(hydroxymethyl)-1-piperidyl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	1.5	-11.12	2	5	0	74	288.347	3	↓ MOL2 SDF SMILES Flexibase

49628609

Analogs

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Popular Name: [4-(hydroxymethyl)-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [4-(hydroxymethyl)-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)	-0.64	0.75	-12.4	2	5	0	74	274.32	2	↓ MOL2 SDF SMILES Flexibase

49628610

Analogs

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Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[4-(hydroxymethyl)-1-piperidyl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	1.54	-9.88	2	5	0	74	288.347	3	↓ MOL2 SDF SMILES Flexibase

49628653

Analogs

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Popular Name: [(2R)-2-ethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2R)-2-ethyl-1-piperidyl]-[5-(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)	0.99	4.54	-10.66	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethyl-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2S)-2-ethyl-1-piperidyl]-[5-(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)	0.99	4.52	-10.3	1	4	0	53	272.348	2	↓ MOL2 SDF SMILES Flexibase

49628655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-ethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(2R)-2-ethyl-1-piperidyl]-[5-(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)	1.26	5.3	-8.76	1	4	0	53	286.375	3	↓ MOL2 SDF SMILES Flexibase

49628656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethyl-1-piperidyl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(2S)-2-ethyl-1-piperidyl]-[5-(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)	1.26	5.28	-9	1	4	0	53	286.375	3	↓ MOL2 SDF SMILES Flexibase

49628713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethoxy-1-piperidyl)-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone (4-ethoxy-1-piperidyl)-[5-(3-hyd…

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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)	-0.77	3.45	-11.85	1	5	0	63	288.347	3	↓ MOL2 SDF SMILES Flexibase

49628727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(hydroxymethyl)-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2R)-2-(hydroxymethyl)-1-piperi…

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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)	-0.52	2.09	-11.07	2	5	0	74	274.32	2	↓ MOL2 SDF SMILES Flexibase

49628728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(hydroxymethyl)-1-piperidyl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2S)-2-(hydroxymethyl)-1-piperi…

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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)	-0.52	2.07	-10.91	2	5	0	74	274.32	2	↓ MOL2 SDF SMILES Flexibase

49628729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(2R)-2-(hydroxymethyl)-1-piperidyl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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)	-0.25	2.86	-9.72	2	5	0	74	288.347	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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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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