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ZINC Item

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54714784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one (2R)-3-chloro-2-methyl-1-[(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)	0.64	7.86	-14.66	0	5	0	51	270.764	3	↓ MOL2 SDF SMILES Flexibase

54714785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one (2S)-3-chloro-2-methyl-1-[(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)	0.64	7.89	-13.93	0	5	0	51	270.764	3	↓ MOL2 SDF SMILES Flexibase

54714786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one (2R)-3-chloro-2-methyl-1-[(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)	0.64	7.94	-14.29	0	5	0	51	270.764	3	↓ MOL2 SDF SMILES Flexibase

54714787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one (2S)-3-chloro-2-methyl-1-[(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)	0.64	7.94	-14.85	0	5	0	51	270.764	3	↓ MOL2 SDF SMILES Flexibase

61296044

Analogs

43605278
43605280

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one 3-(ethylamino)-1-[(3S)-3-(4-meth…

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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)	-0.63	6.93	-54.43	2	6	1	68	266.369	5	↓ MOL2 SDF SMILES Flexibase

61296046

Analogs

43605278
43605280

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one 3-(ethylamino)-1-[(3R)-3-(4-meth…

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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)	-0.63	6.95	-54.36	2	6	1	68	266.369	5	↓ MOL2 SDF SMILES Flexibase

61296048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one 2-(ethylamino)-2-methyl-1-[(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)	0.26	6.72	-44.95	2	6	1	68	280.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	6.8	-13.37	1	6	0	63	279.388	4	↓ MOL2 SDF SMILES Flexibase

61296049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one 2-(ethylamino)-2-methyl-1-[(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)	0.26	6.74	-45.86	2	6	1	68	280.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	6.86	-13.68	1	6	0	63	279.388	4	↓ MOL2 SDF SMILES Flexibase

61317531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one 2-methyl-2-(methylamino)-1-[(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)	-0.12	5.92	-46.24	2	6	1	68	266.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	5.99	-13.22	1	6	0	63	265.361	3	↓ MOL2 SDF SMILES Flexibase

61317532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one 2-methyl-2-(methylamino)-1-[(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)	-0.12	5.89	-47.01	2	6	1	68	266.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	5.99	-14.13	1	6	0	63	265.361	3	↓ MOL2 SDF SMILES Flexibase

61491227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]butan-1-one (2S)-2-bromo-1-[(3S)-3-(4-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)	0.89	8.09	-12.21	0	5	0	51	315.215	3	↓ MOL2 SDF SMILES Flexibase

61491229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]butan-1-one (2R)-2-bromo-1-[(3S)-3-(4-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)	0.89	8.11	-13.72	0	5	0	51	315.215	3	↓ MOL2 SDF SMILES Flexibase

61491231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]butan-1-one (2S)-2-bromo-1-[(3R)-3-(4-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)	0.89	8.11	-14.12	0	5	0	51	315.215	3	↓ MOL2 SDF SMILES Flexibase

61491234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]butan-1-one (2R)-2-bromo-1-[(3R)-3-(4-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)	0.89	8.12	-11.83	0	5	0	51	315.215	3	↓ MOL2 SDF SMILES Flexibase

52345252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride 3-(4-ethyl-4H-1,2,4-triazol-3-yl…

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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	5.77	-47.99	2	4	1	47	181.263	2	↓ MOL2 SDF SMILES Flexibase

52345253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride 3-(4-ethyl-4H-1,2,4-triazol-3-yl…

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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	5.77	-47.69	2	4	1	47	181.263	2	↓ MOL2 SDF SMILES Flexibase

62872620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-piperidine (3R)-3-(4,5-dimethyl-1,2,4-triaz…

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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)	0.08	4.82	-44.88	2	4	1	47	195.29	1	↓ MOL2 SDF SMILES Flexibase

62872621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-piperidine (3S)-3-(4,5-dimethyl-1,2,4-triaz…

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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)	0.08	4.84	-44.85	2	4	1	47	195.29	1	↓ MOL2 SDF SMILES Flexibase

62872626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-ethyl-piperidine (3S)-3-(4,5-dimethyl-1,2,4-triaz…

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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)	0.41	4.99	-54.61	2	4	1	47	209.317	2	↓ MOL2 SDF SMILES Flexibase

62872627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-ethyl-piperidine (3R)-3-(4,5-dimethyl-1,2,4-triaz…

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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)	0.41	4.97	-53.78	2	4	1	47	209.317	2	↓ MOL2 SDF SMILES Flexibase

62872628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3S)-3-(4,5-dimethyl-1,2,4-triaz…

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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)	0.97	5.75	-54.91	2	4	1	47	223.344	3	↓ MOL2 SDF SMILES Flexibase

62872629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3R)-3-(4,5-dimethyl-1,2,4-triaz…

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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)	0.97	5.73	-54.1	2	4	1	47	223.344	3	↓ MOL2 SDF SMILES Flexibase

62872632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-methyl-piperidine (3R)-3-(4-ethyl-5-methyl-1,2,4-t…

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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)	0.46	5.58	-44.56	2	4	1	47	209.317	2	↓ MOL2 SDF SMILES Flexibase

62872633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-methyl-piperidine (3S)-3-(4-ethyl-5-methyl-1,2,4-t…

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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)	0.46	5.61	-44.59	2	4	1	47	209.317	2	↓ MOL2 SDF SMILES Flexibase

62872636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)piperidine (3S)-3-ethyl-3-(4-ethyl-5-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)	0.78	5.69	-53.48	2	4	1	47	223.344	3	↓ MOL2 SDF SMILES Flexibase

62872637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)piperidine (3R)-3-ethyl-3-(4-ethyl-5-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)	0.78	5.64	-53.21	2	4	1	47	223.344	3	↓ MOL2 SDF SMILES Flexibase

62872638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3S)-3-(4-ethyl-5-methyl-1,2,4-t…

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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)	1.34	6.46	-53.8	2	4	1	47	237.371	4	↓ MOL2 SDF SMILES Flexibase

62872639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3R)-3-(4-ethyl-5-methyl-1,2,4-t…

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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)	1.34	6.3	-53.58	2	4	1	47	237.371	4	↓ MOL2 SDF SMILES Flexibase

62872642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)piperidine (3R)-3-methyl-3-(5-methyl-4-prop…

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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)	0.96	6.33	-44.26	2	4	1	47	223.344	3	↓ MOL2 SDF SMILES Flexibase

62872643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)piperidine (3S)-3-methyl-3-(5-methyl-4-prop…

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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)	0.96	6.34	-44.32	2	4	1	47	223.344	3	↓ MOL2 SDF SMILES Flexibase

62872644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)piperidine (3R)-3-ethyl-3-(5-methyl-4-propy…

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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)	1.29	6.44	-53.04	2	4	1	47	237.371	4	↓ MOL2 SDF SMILES Flexibase

62872645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)piperidine (3S)-3-ethyl-3-(5-methyl-4-propy…

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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)	1.29	6.44	-53.11	2	4	1	47	237.371	4	↓ MOL2 SDF SMILES Flexibase

62872646

Analogs

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Popular Name: (3S)-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3S)-3-(5-methyl-4-propyl-1,2,4-…

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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)	1.85	7.28	-53.19	2	4	1	47	251.398	5	↓ MOL2 SDF SMILES Flexibase

62872647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3R)-3-(5-methyl-4-propyl-1,2,4-…

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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)	1.85	7.04	-53.31	2	4	1	47	251.398	5	↓ MOL2 SDF SMILES Flexibase

62872648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-3-methyl-piperidine (3R)-3-(4-isopropyl-5-methyl-1,2…

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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)	0.82	5.88	-44.13	2	4	1	47	223.344	2	↓ MOL2 SDF SMILES Flexibase

62872649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-3-methyl-piperidine (3S)-3-(4-isopropyl-5-methyl-1,2…

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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)	0.82	5.88	-44.13	2	4	1	47	223.344	2	↓ MOL2 SDF SMILES Flexibase

62872652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)piperidine (3S)-3-ethyl-3-(4-isopropyl-5-me…

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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)	1.15	6.09	-52.87	2	4	1	47	237.371	3	↓ MOL2 SDF SMILES Flexibase

62872653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)piperidine (3R)-3-ethyl-3-(4-isopropyl-5-me…

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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)	1.15	6.1	-52.55	2	4	1	47	237.371	3	↓ MOL2 SDF SMILES Flexibase

62872656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3S)-3-(4-isopropyl-5-methyl-1,2…

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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	6.86	-53.16	2	4	1	47	251.398	4	↓ MOL2 SDF SMILES Flexibase

62872657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3R)-3-(4-isopropyl-5-methyl-1,2…

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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	6.85	-52.83	2	4	1	47	251.398	4	↓ MOL2 SDF SMILES Flexibase

62872710

Analogs

12480218

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (3S)-3-methyl-3-(4-methyl-1,2,4-…

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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)	0.00	5	-44.52	2	4	1	47	181.263	1	↓ MOL2 SDF SMILES Flexibase

62872711

Analogs

12480218

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (3R)-3-methyl-3-(4-methyl-1,2,4-…

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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)	0.00	5.04	-44.45	2	4	1	47	181.263	1	↓ MOL2 SDF SMILES Flexibase

62872714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (3S)-3-ethyl-3-(4-methyl-1,2,4-t…

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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)	0.32	5.17	-54.03	2	4	1	47	195.29	2	↓ MOL2 SDF SMILES Flexibase

62872715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (3R)-3-ethyl-3-(4-methyl-1,2,4-t…

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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)	0.32	5.16	-53.31	2	4	1	47	195.29	2	↓ MOL2 SDF SMILES Flexibase

62872716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-methyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3S)-3-(4-methyl-1,2,4-triazol-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)	0.88	5.94	-54.38	2	4	1	47	209.317	3	↓ MOL2 SDF SMILES Flexibase

62872717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-3-propyl-piperidine (3R)-3-(4-methyl-1,2,4-triazol-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)	0.88	5.92	-53.54	2	4	1	47	209.317	3	↓ MOL2 SDF SMILES Flexibase

62872720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-ethyl-1,2,4-triazol-3-yl)-3-methyl-piperidine (3R)-3-(4-ethyl-1,2,4-triazol-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)	0.37	5.79	-44.1	2	4	1	47	195.29	2	↓ MOL2 SDF SMILES Flexibase

62872721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-3-methyl-piperidine (3S)-3-(4-ethyl-1,2,4-triazol-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)	0.37	5.8	-44.16	2	4	1	47	195.29	2	↓ MOL2 SDF SMILES Flexibase

62872724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine (3S)-3-ethyl-3-(4-ethyl-1,2,4-tr…

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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)	0.70	5.9	-52.92	2	4	1	47	209.317	3	↓ MOL2 SDF SMILES Flexibase

62872725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine (3R)-3-ethyl-3-(4-ethyl-1,2,4-tr…

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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)	0.70	5.94	-47.97	2	4	1	47	209.317	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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