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ZINC Item

Suppliers, Protomers, & Similar Substances

20128143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethylphenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2,4-dimethylphenyl)methyl]-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)	3.06	9.23	-13.15	1	4	0	42	280.375	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	10.65	-57.77	2	4	1	47	281.383	5	↓ MOL2 SDF SMILES Flexibase

20128144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]methyl]phenol 4-[[2-([1,2,4]triazolo[4,5-a]pyr…

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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	5.03	-19.03	2	5	0	62	268.32	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	6.44	-62.47	3	5	1	67	269.328	5	↓ MOL2 SDF SMILES Flexibase

20128145

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2-chlorophenyl)methyl]-2-([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)	2.86	8.38	-13.69	1	4	0	42	286.766	5	↓ MOL2 SDF SMILES Flexibase

20128146

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(4-fluorophenyl)methyl]-2-([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)	2.40	7.97	-15.76	1	4	0	42	270.311	5	↓ MOL2 SDF SMILES Flexibase

20128147

Analogs

21811546

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(4-methoxyphenyl)methyl]-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)	2.29	7.22	-14.63	1	5	0	51	282.347	6	↓ MOL2 SDF SMILES Flexibase

20128148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-difluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2,4-difluorophenyl)methyl]-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)	2.49	8.04	-13.91	1	4	0	42	288.301	5	↓ MOL2 SDF SMILES Flexibase

20128149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(3-fluorophenyl)methyl]-2-([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)	2.37	7.97	-14.79	1	4	0	42	270.311	5	↓ MOL2 SDF SMILES Flexibase

20128150

Analogs

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Popular Name: N-(o-tolylmethyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-(o-tolylmethyl)-2-([1,2,4]tria…

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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)	2.63	8.57	-13.05	1	4	0	42	266.348	5	↓ MOL2 SDF SMILES Flexibase

20128151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(p-tolylmethyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-(p-tolylmethyl)-2-([1,2,4]tria…

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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)	2.68	8.58	-13.12	1	4	0	42	266.348	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	10	-58.3	2	4	1	47	267.356	5	↓ MOL2 SDF SMILES Flexibase

20128152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(m-tolylmethyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-(m-tolylmethyl)-2-([1,2,4]tria…

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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)	2.66	8.57	-13.11	1	4	0	42	266.348	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	9.99	-58.49	2	4	1	47	267.356	5	↓ MOL2 SDF SMILES Flexibase

20128153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(4-ethylphenyl)methyl]-2-([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)	3.15	9.34	-12.95	1	4	0	42	280.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	10.77	-58.34	2	4	1	47	281.383	6	↓ MOL2 SDF SMILES Flexibase

20128154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,6-difluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2,6-difluorophenyl)methyl]-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)	2.47	7.97	-15.83	1	4	0	42	288.301	5	↓ MOL2 SDF SMILES Flexibase

20128155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-difluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(3,4-difluorophenyl)methyl]-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)	2.49	8.03	-18.65	1	4	0	42	288.301	5	↓ MOL2 SDF SMILES Flexibase

20128186

Analogs

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Popular Name: 4-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol 4-[[2-([1,2,4]triazolo[4,5-a]pyr…

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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	3.06	-19.89	3	6	0	83	284.319	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	4.48	-66.07	4	6	1	87	285.327	5	↓ MOL2 SDF SMILES Flexibase

20128192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]methyl]benzonitrile 3-[[2-([1,2,4]triazolo[4,5-a]pyr…

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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)	1.97	8.29	-17.02	1	5	0	66	277.331	5	↓ MOL2 SDF SMILES Flexibase

20128193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]methyl]phenol 2-[[2-([1,2,4]triazolo[4,5-a]pyr…

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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)	2.17	5.4	-15.31	2	5	0	62	268.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	5.92	-52.57	1	5	-1	65	267.312	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	6.83	-64.11	3	5	1	67	269.328	5	↓ MOL2 SDF SMILES Flexibase

20128194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]methyl]benzene-1,3-diol 4-[[2-([1,2,4]triazolo[4,5-a]pyr…

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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)	1.67	2.2	-21.93	3	6	0	83	284.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	2.99	-59.4	2	6	-1	86	283.311	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	3.69	-59.49	4	6	1	87	285.327	5	↓ MOL2 SDF SMILES Flexibase

20128195

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(4-bromophenyl)-N-[2-([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)	3.60	9.46	-15.64	1	4	0	42	345.244	5	↓ MOL2 SDF SMILES Flexibase

20128196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-bromophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(4-bromophenyl)-N-[2-([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)	3.60	9.44	-13.06	1	4	0	42	345.244	5	↓ MOL2 SDF SMILES Flexibase

20128197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-phenyl-N-[2-([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)	2.79	8.84	-15.41	1	4	0	42	266.348	5	↓ MOL2 SDF SMILES Flexibase

20128198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-phenyl-N-[2-([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)	2.79	8.81	-12.9	1	4	0	42	266.348	5	↓ MOL2 SDF SMILES Flexibase

20128199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(3-bromophenyl)-N-[2-([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)	3.58	9.44	-13.26	1	4	0	42	345.244	5	↓ MOL2 SDF SMILES Flexibase

20128200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(3-bromophenyl)-N-[2-([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)	3.58	9.44	-12.79	1	4	0	42	345.244	5	↓ MOL2 SDF SMILES Flexibase

20128201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(p-tolyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(p-tolyl)-N-[2-([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)	3.24	9.51	-15.44	1	4	0	42	280.375	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	10.77	-58	2	4	1	47	281.383	5	↓ MOL2 SDF SMILES Flexibase

20128202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(p-tolyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(p-tolyl)-N-[2-([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)	3.24	9.48	-12.91	1	4	0	42	280.375	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	10.76	-58.04	2	4	1	47	281.383	5	↓ MOL2 SDF SMILES Flexibase

20128203

Analogs

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Popular Name: (1R)-1-phenyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]propan-1-amine (1R)-1-phenyl-N-[2-([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)	2.39	9.44	-12.74	1	4	0	42	280.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	10.67	-57.13	2	4	1	47	281.383	6	↓ MOL2 SDF SMILES Flexibase

20128204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]propan-1-amine (1S)-1-phenyl-N-[2-([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)	2.39	9.42	-12.84	1	4	0	42	280.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	10.69	-58.91	2	4	1	47	281.383	6	↓ MOL2 SDF SMILES Flexibase

20128205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]ethyl]phenol 4-[(1R)-1-[2-([1,2,4]triazolo[4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	5.97	-18.8	2	5	0	62	282.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	7.23	-60.96	3	5	1	67	283.355	5	↓ MOL2 SDF SMILES Flexibase

20128206

Analogs

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Popular Name: 4-[(1S)-1-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]ethyl]phenol 4-[(1S)-1-[2-([1,2,4]triazolo[4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	5.94	-16.42	2	5	0	62	282.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	7.22	-60.94	3	5	1	67	283.355	5	↓ MOL2 SDF SMILES Flexibase

20128209

Analogs

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Popular Name: 2-[(1R)-1-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]ethyl]phenol 2-[(1R)-1-[2-([1,2,4]triazolo[4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	6.18	-16.48	2	5	0	62	282.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.97	-53.93	1	5	-1	65	281.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.34	-56.65	3	5	1	67	283.355	5	↓ MOL2 SDF SMILES Flexibase

20128210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]ethyl]phenol 2-[(1S)-1-[2-([1,2,4]triazolo[4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	6.08	-16.76	2	5	0	62	282.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.87	-55.31	1	5	-1	65	281.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.36	-58.19	3	5	1	67	283.355	5	↓ MOL2 SDF SMILES Flexibase

20128219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-fluorophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2-fluorophenyl)-N-[2-([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)	2.91	9.04	-14.38	1	4	0	42	284.338	5	↓ MOL2 SDF SMILES Flexibase

20128220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-fluorophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2-fluorophenyl)-N-[2-([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)	2.91	8.94	-14.84	1	4	0	42	284.338	5	↓ MOL2 SDF SMILES Flexibase

20128222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-fluorophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(4-fluorophenyl)-N-[2-([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)	2.96	8.91	-16.41	1	4	0	42	284.338	5	↓ MOL2 SDF SMILES Flexibase

20128223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-fluorophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(4-fluorophenyl)-N-[2-([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)	2.96	8.88	-13.72	1	4	0	42	284.338	5	↓ MOL2 SDF SMILES Flexibase

20128224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-bromophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2-bromophenyl)-N-[2-([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)	3.55	9.48	-13.56	1	4	0	42	345.244	5	↓ MOL2 SDF SMILES Flexibase

20128225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-bromophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2-bromophenyl)-N-[2-([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)	3.55	9.35	-13.93	1	4	0	42	345.244	5	↓ MOL2 SDF SMILES Flexibase

20128234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]methyl]benzonitrile 4-[[2-([1,2,4]triazolo[4,5-a]pyr…

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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)	1.99	8.3	-18.29	1	5	0	66	277.331	5	↓ MOL2 SDF SMILES Flexibase

20128238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]ethyl]phenol 3-[(1R)-1-[2-([1,2,4]triazolo[4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	5.95	-16.62	2	5	0	62	282.347	5	↓ MOL2 SDF SMILES Flexibase

20128239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]ethyl]phenol 3-[(1S)-1-[2-([1,2,4]triazolo[4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	5.93	-16.38	2	5	0	62	282.347	5	↓ MOL2 SDF SMILES Flexibase

20128240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(o-tolyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(o-tolyl)-N-[2-([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)	3.19	9.5	-12.95	1	4	0	42	280.375	5	↓ MOL2 SDF SMILES Flexibase

20128241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(o-tolyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(o-tolyl)-N-[2-([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)	3.19	9.36	-13.16	1	4	0	42	280.375	5	↓ MOL2 SDF SMILES Flexibase

20128244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(3-chlorophenyl)methyl]-2-([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)	2.89	8.41	-14.3	1	4	0	42	286.766	5	↓ MOL2 SDF SMILES Flexibase

20128245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]methyl]phenol 3-[[2-([1,2,4]triazolo[4,5-a]pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	5.02	-18.97	2	5	0	62	268.32	5	↓ MOL2 SDF SMILES Flexibase

20128249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-fluorophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(3-fluorophenyl)-N-[2-([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)	2.93	8.9	-14.08	1	4	0	42	284.338	5	↓ MOL2 SDF SMILES Flexibase

20128250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-fluorophenyl)-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(3-fluorophenyl)-N-[2-([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)	2.93	8.88	-13.49	1	4	0	42	284.338	5	↓ MOL2 SDF SMILES Flexibase

20128251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2-fluorophenyl)methyl]-2-([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)	2.35	7.95	-14.37	1	4	0	42	270.311	5	↓ MOL2 SDF SMILES Flexibase

20128252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-benzyl-2-([1,2,4]triazolo[4,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	7.91	-13.04	1	4	0	42	252.321	5	↓ MOL2 SDF SMILES Flexibase

48795108

Analogs

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Popular Name: 2-bromo-6-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol 2-bromo-6-[[2-([1,2,4]triazolo[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	5.84	-14.47	2	5	0	62	347.216	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.6	-45.58	1	5	-1	65	346.208	5	↓ MOL2 SDF SMILES Flexibase

37229141

Analogs

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Popular Name: (1S)-1-(4-iodophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(4-iodophenyl)-N-[2-([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)	3.88	9.95	-13.27	1	4	0	42	392.244	5	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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