ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52893986

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.64	4.99	-11.17	0	6	0	72	283.353	4	↓ MOL2 SDF SMILES Flexibase

36753508

Analogs

47816679
48609147
48697905
48737015
49450890

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-piperidyl)-(thiadiazol-5-yl)methanone (4-amino-1-piperidyl)-(thiadiazo…

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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)	-0.53	0.2	-57.4	3	5	1	74	213.286	1	↓ MOL2 SDF SMILES Flexibase

36753532

Analogs

44934981
139002
139003

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-piperidyl)-(4-methylthiadiazol-5-yl)methanone (4-amino-1-piperidyl)-(4-methylt…

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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)	-0.30	0.88	-55.04	3	5	1	74	227.313	1	↓ MOL2 SDF SMILES Flexibase

62842197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(4-methylthiadiazole-5-carbonyl)piperidine-4-carboxylic 4-methyl-1-(4-methylthiadiazole-…

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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)	0.69	4.4	-46.27	0	6	-1	86	268.318	2	↓ MOL2 SDF SMILES Flexibase

62842562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(thiadiazole-5-carbonyl)piperidine-4-carboxylic 4-methyl-1-(thiadiazole-5-carbon…

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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)	0.47	3.83	-46.7	0	6	-1	86	254.291	2	↓ MOL2 SDF SMILES Flexibase

62844686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(4-methylthiadiazole-5-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(4-methylthiadiazole-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)	1.03	4.89	-45.41	0	6	-1	86	282.345	3	↓ MOL2 SDF SMILES Flexibase

62844814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(thiadiazole-5-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(thiadiazole-5-carbony…

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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)	0.80	4.31	-45.87	0	6	-1	86	268.318	3	↓ MOL2 SDF SMILES Flexibase

62845067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methylthiadiazole-5-carbonyl)-4-propyl-piperidine-4-carboxylic 1-(4-methylthiadiazole-5-carbony…

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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)	1.59	5.72	-45.89	0	6	-1	86	296.372	4	↓ MOL2 SDF SMILES Flexibase

62845138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-propyl-1-(thiadiazole-5-carbonyl)piperidine-4-carboxylic 4-propyl-1-(thiadiazole-5-carbon…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	5.08	-46.18	0	6	-1	86	282.345	4	↓ MOL2 SDF SMILES Flexibase

62868482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(4-methylthiadiazole-5-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(4-methylthiadia…

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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)	0.69	4.9	-46.66	0	6	-1	86	268.318	2	↓ MOL2 SDF SMILES Flexibase

62868483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(4-methylthiadiazole-5-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(4-methylthiadia…

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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)	0.69	4.89	-46.62	0	6	-1	86	268.318	2	↓ MOL2 SDF SMILES Flexibase

62869248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(thiadiazole-5-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(thiadiazole-5-c…

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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)	0.47	4.28	-47.33	0	6	-1	86	254.291	2	↓ MOL2 SDF SMILES Flexibase

62869249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(thiadiazole-5-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(thiadiazole-5-c…

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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)	0.47	4.24	-47.38	0	6	-1	86	254.291	2	↓ MOL2 SDF SMILES Flexibase

62869765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(4-methylthiadiazole-5-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(4-methylthiadiaz…

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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)	1.03	5.38	-45	0	6	-1	86	282.345	3	↓ MOL2 SDF SMILES Flexibase

62869766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(4-methylthiadiazole-5-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(4-methylthiadiaz…

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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)	1.03	5.38	-45	0	6	-1	86	282.345	3	↓ MOL2 SDF SMILES Flexibase

62870017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(thiadiazole-5-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(thiadiazole-5-ca…

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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)	0.80	4.74	-45.62	0	6	-1	86	268.318	3	↓ MOL2 SDF SMILES Flexibase

62870018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(thiadiazole-5-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(thiadiazole-5-ca…

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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)	0.80	4.73	-45.61	0	6	-1	86	268.318	3	↓ MOL2 SDF SMILES Flexibase

62870621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-methylthiadiazole-5-carbonyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(4-methylthiadiazole-5-ca…

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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)	1.59	6.15	-45.46	0	6	-1	86	296.372	4	↓ MOL2 SDF SMILES Flexibase

62870622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-methylthiadiazole-5-carbonyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(4-methylthiadiazole-5-ca…

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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)	1.59	6.13	-45.39	0	6	-1	86	296.372	4	↓ MOL2 SDF SMILES Flexibase

62872194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-(thiadiazole-5-carbonyl)piperidine-3-carboxylic (3S)-3-propyl-1-(thiadiazole-5-c…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	5.5	-46.04	0	6	-1	86	282.345	4	↓ MOL2 SDF SMILES Flexibase

62872195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-(thiadiazole-5-carbonyl)piperidine-3-carboxylic (3R)-3-propyl-1-(thiadiazole-5-c…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	5.47	-45.94	0	6	-1	86	282.345	4	↓ MOL2 SDF SMILES Flexibase

69718957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4R)-3-amino-4-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(3R,4R)-3-amino-4-methyl-1-pipe…

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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)	-0.05	0.62	-52.15	3	5	1	74	227.313	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	0.81	-7.32	2	5	0	72	226.305	1	↓ MOL2 SDF SMILES Flexibase

69718959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4S)-3-amino-4-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(3R,4S)-3-amino-4-methyl-1-pipe…

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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)	-0.05	0.84	-52.45	3	5	1	74	227.313	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	0.54	-7.31	2	5	0	72	226.305	1	↓ MOL2 SDF SMILES Flexibase

69718961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4R)-3-amino-4-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(3S,4R)-3-amino-4-methyl-1-pipe…

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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)	-0.05	0.9	-51.83	3	5	1	74	227.313	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	0.63	-7.53	2	5	0	72	226.305	1	↓ MOL2 SDF SMILES Flexibase

69718963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4S)-3-amino-4-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(3S,4S)-3-amino-4-methyl-1-pipe…

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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)	-0.05	0.68	-51.6	3	5	1	74	227.313	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	0.98	-7.03	2	5	0	72	226.305	1	↓ MOL2 SDF SMILES Flexibase

69719387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4S)-3-amino-4-methyl-1-piperidyl]-(4-methylthiadiazol-5-yl)methanone [(3S,4S)-3-amino-4-methyl-1-pipe…

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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)	0.17	1.28	-51.05	3	5	1	74	241.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	1.68	-6.22	2	5	0	72	240.332	1	↓ MOL2 SDF SMILES Flexibase

69719389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4R)-3-amino-4-methyl-1-piperidyl]-(4-methylthiadiazol-5-yl)methanone [(3S,4R)-3-amino-4-methyl-1-pipe…

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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)	0.17	1.51	-51.26	3	5	1	74	241.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	1.24	-6.93	2	5	0	72	240.332	1	↓ MOL2 SDF SMILES Flexibase

69719391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4S)-3-amino-4-methyl-1-piperidyl]-(4-methylthiadiazol-5-yl)methanone [(3R,4S)-3-amino-4-methyl-1-pipe…

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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)	0.17	1.52	-54.34	3	5	1	74	241.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	1.22	-5.99	2	5	0	72	240.332	1	↓ MOL2 SDF SMILES Flexibase

69719394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4R)-3-amino-4-methyl-1-piperidyl]-(4-methylthiadiazol-5-yl)methanone [(3R,4R)-3-amino-4-methyl-1-pipe…

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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)	0.17	1.3	-54.09	3	5	1	74	241.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	1.41	-6.75	2	5	0	72	240.332	1	↓ MOL2 SDF SMILES Flexibase

69720835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2-aminoethyl)-1-piperidyl]-(thiadiazol-5-yl)methanone [(2R)-2-(2-aminoethyl)-1-piperid…

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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)	0.18	1.6	-45.89	3	5	1	74	241.34	3	↓ MOL2 SDF SMILES Flexibase

69720838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(2-aminoethyl)-1-piperidyl]-(thiadiazol-5-yl)methanone [(2S)-2-(2-aminoethyl)-1-piperid…

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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)	0.18	1.53	-46.15	3	5	1	74	241.34	3	↓ MOL2 SDF SMILES Flexibase

69722059

Analogs

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Popular Name: [(2R,6R)-2-(aminomethyl)-6-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2R,6R)-2-(aminomethyl)-6-methy…

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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)	0.24	-0.44	-52.18	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	1.51	-6.55	2	5	0	72	240.332	2	↓ MOL2 SDF SMILES Flexibase

69722062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6S)-2-(aminomethyl)-6-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2R,6S)-2-(aminomethyl)-6-methy…

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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)	0.24	1.51	-46.98	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	1.71	-6.12	2	5	0	72	240.332	2	↓ MOL2 SDF SMILES Flexibase

69722066

Analogs

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Popular Name: [(2S,6R)-2-(aminomethyl)-6-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2S,6R)-2-(aminomethyl)-6-methy…

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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)	0.24	1.45	-47.29	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	1.1	-6.61	2	5	0	72	240.332	2	↓ MOL2 SDF SMILES Flexibase

69722069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2-(aminomethyl)-6-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2S,6S)-2-(aminomethyl)-6-methy…

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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)	0.24	0.08	-52.39	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	-1.28	-25.52	2	5	0	72	240.332	2	↓ MOL2 SDF SMILES Flexibase

69723976

Analogs

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Popular Name: [(3R)-3-(2-aminoethyl)-1-piperidyl]-(thiadiazol-5-yl)methanone [(3R)-3-(2-aminoethyl)-1-piperid…

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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)	0.06	1.57	-49.84	3	5	1	74	241.34	3	↓ MOL2 SDF SMILES Flexibase

69723978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(2-aminoethyl)-1-piperidyl]-(thiadiazol-5-yl)methanone [(3S)-3-(2-aminoethyl)-1-piperid…

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Activity (Go SEA)

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)	0.06	1.64	-49.57	3	5	1	74	241.34	3	↓ MOL2 SDF SMILES Flexibase

69725054

Analogs

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Popular Name: [(3R)-3-[(1S)-1-aminoethyl]-1-piperidyl]-(thiadiazol-5-yl)methanone [(3R)-3-[(1S)-1-aminoethyl]-1-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.19	1.6	-54.36	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69725057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[(1R)-1-aminoethyl]-1-piperidyl]-(thiadiazol-5-yl)methanone [(3R)-3-[(1R)-1-aminoethyl]-1-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.19	1.51	-53.02	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69725061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(1S)-1-aminoethyl]-1-piperidyl]-(thiadiazol-5-yl)methanone [(3S)-3-[(1S)-1-aminoethyl]-1-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.19	1.56	-52.44	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69725063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(1R)-1-aminoethyl]-1-piperidyl]-(thiadiazol-5-yl)methanone [(3S)-3-[(1R)-1-aminoethyl]-1-pi…

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Activity (Go SEA)

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)	0.19	1.65	-53.73	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69726097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-2-(aminomethyl)-3-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2S,3R)-2-(aminomethyl)-3-methy…

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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)	0.15	1.69	-47.03	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69726098

Analogs

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Popular Name: [(2S,3S)-2-(aminomethyl)-3-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2S,3S)-2-(aminomethyl)-3-methy…

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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)	0.15	1.72	-39.46	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69726101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(aminomethyl)-3-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2R,3R)-2-(aminomethyl)-3-methy…

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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)	0.15	1.85	-39.69	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69726103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(aminomethyl)-3-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2R,3S)-2-(aminomethyl)-3-methy…

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Activity (Go SEA)

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)	0.15	1.59	-47.77	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69728247

Analogs

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Popular Name: [(2R,5R)-5-(aminomethyl)-2-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2R,5R)-5-(aminomethyl)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.12	1.59	-56.67	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69728248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-5-(aminomethyl)-2-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2S,5R)-5-(aminomethyl)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.12	1.68	-55.48	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69728250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(aminomethyl)-2-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2R,5S)-5-(aminomethyl)-2-methy…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.12	1.64	-55.51	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69728254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-(aminomethyl)-2-methyl-1-piperidyl]-(thiadiazol-5-yl)methanone [(2S,5S)-5-(aminomethyl)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.12	1.61	-55.4	3	5	1	74	241.34	2	↓ MOL2 SDF SMILES Flexibase

69729751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(2-aminoethyl)-1-piperidyl]-(thiadiazol-5-yl)methanone [4-(2-aminoethyl)-1-piperidyl]-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.24	1.58	-53.93	3	5	1	74	241.34	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 32554 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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', {
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