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ZINC Item

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40235279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(N-ethyl-3-methyl-anilino)ethyl]triazole-4-carboxylic 1-[2-(N-ethyl-3-methyl-anilino)e…

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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)	2.19	7.6	-49.96	0	6	-1	74	273.316	6	↓ MOL2 SDF SMILES Flexibase

52379834

Analogs

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Popular Name: N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N-methyl-N-[2-[4-(methylaminomet…

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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)	1.38	5.45	-44.37	2	5	1	51	246.338	6	↓ MOL2 SDF SMILES Flexibase

52379835

Analogs

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Popular Name: N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N-methyl-aniline N-[2-[4-(ethylaminomethyl)triazo…

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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)	1.75	6.31	-43.64	2	5	1	51	260.365	7	↓ MOL2 SDF SMILES Flexibase

52379837

Analogs

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Popular Name: N-methyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]aniline N-methyl-N-[2-[4-(propylaminomet…

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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)	2.26	7.06	-44.45	2	5	1	51	274.392	8	↓ MOL2 SDF SMILES Flexibase

52379840

Analogs

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Popular Name: N-[2-[4-[(isopropylamino)methyl]triazol-1-yl]ethyl]-N-methyl-aniline N-[2-[4-[(isopropylamino)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)	2.05	6.83	-42.5	2	5	1	51	274.392	7	↓ MOL2 SDF SMILES Flexibase

52379844

Analogs

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Popular Name: N-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethyl]-N-methyl-aniline N-[2-[4-[(tert-butylamino)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)	2.56	7.26	-40.34	2	5	1	51	288.419	7	↓ MOL2 SDF SMILES Flexibase

52379845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-[(isobutylamino)methyl]triazol-1-yl]ethyl]-N-methyl-aniline N-[2-[4-[(isobutylamino)methyl]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)	2.50	7.76	-44.69	2	5	1	51	288.419	8	↓ MOL2 SDF SMILES Flexibase

52379853

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-methyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.00	3.58	-49.57	3	5	1	62	232.311	5	↓ MOL2 SDF SMILES Flexibase

52417794

Analogs

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Popular Name: N-ethyl-2-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-2-methyl-N-[2-[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)	2.15	7.56	-44.58	2	5	1	51	274.392	7	↓ MOL2 SDF SMILES Flexibase

52417795

Analogs

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Popular Name: N-ethyl-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-2-methyl-aniline N-ethyl-N-[2-[4-(ethylaminomethy…

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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)	2.53	8.45	-43.77	2	5	1	51	288.419	8	↓ MOL2 SDF SMILES Flexibase

52417799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-ethyl-2-methyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.78	5.68	-49.73	3	5	1	62	260.365	6	↓ MOL2 SDF SMILES Flexibase

52421059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-N-[2-[4-(methylaminometh…

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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)	1.75	6.39	-44.38	2	5	1	51	260.365	7	↓ MOL2 SDF SMILES Flexibase

52421060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-N-[2-[4-(ethylaminomethy…

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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)	2.13	7.25	-43.65	2	5	1	51	274.392	8	↓ MOL2 SDF SMILES Flexibase

52421061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-N-[2-[4-(propylaminometh…

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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	-44.4	2	5	1	51	288.419	9	↓ MOL2 SDF SMILES Flexibase

52421062

Analogs

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Popular Name: N-ethyl-N-[2-[4-[(isopropylamino)methyl]triazol-1-yl]ethyl]aniline N-ethyl-N-[2-[4-[(isopropylamino…

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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)	2.43	7.77	-42.52	2	5	1	51	288.419	8	↓ MOL2 SDF SMILES Flexibase

52421067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-ethyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.38	4.51	-49.49	3	5	1	62	246.338	6	↓ MOL2 SDF SMILES Flexibase

52483832

Analogs

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Popular Name: N-ethyl-3-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-3-methyl-N-[2-[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)	2.18	7.05	-44.45	2	5	1	51	274.392	7	↓ MOL2 SDF SMILES Flexibase

52483833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-3-methyl-aniline N-ethyl-N-[2-[4-(ethylaminomethy…

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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)	2.56	7.91	-43.74	2	5	1	51	288.419	8	↓ MOL2 SDF SMILES Flexibase

52483837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-ethyl-3-methyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.80	5.18	-49.6	3	5	1	62	260.365	6	↓ MOL2 SDF SMILES Flexibase

52506248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3-fluoro-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-3-fluoro-N-[2-[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)	1.89	6.46	-45.9	2	5	1	51	278.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5	-10.52	1	5	0	46	277.347	7	↓ MOL2 SDF SMILES Flexibase

52506250

Analogs

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Popular Name: N-ethyl-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-3-fluoro-aniline N-ethyl-N-[2-[4-(ethylaminomethy…

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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)	2.27	7.32	-45.23	2	5	1	51	292.382	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.94	-8.77	1	5	0	46	291.374	8	↓ MOL2 SDF SMILES Flexibase

52506259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-ethyl-3-fluoro-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.52	4.58	-51.03	3	5	1	62	264.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.18	-9.28	2	5	0	60	263.32	6	↓ MOL2 SDF SMILES Flexibase

52509514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N,4-dimethyl-N-[2-[4-(methylamin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	6.13	-43.18	2	5	1	51	260.365	6	↓ MOL2 SDF SMILES Flexibase

52509516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N,4-dimethyl-aniline N-[2-[4-(ethylaminomethyl)triazo…

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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)	2.20	6.99	-43.64	2	5	1	51	274.392	7	↓ MOL2 SDF SMILES Flexibase

52509518

Analogs

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Popular Name: N,4-dimethyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]aniline N,4-dimethyl-N-[2-[4-(propylamin…

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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)	2.70	7.74	-44.49	2	5	1	51	288.419	8	↓ MOL2 SDF SMILES Flexibase

52509521

Analogs

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Popular Name: N-[2-[4-[(isopropylamino)methyl]triazol-1-yl]ethyl]-N,4-dimethyl-aniline N-[2-[4-[(isopropylamino)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)	2.50	7.5	-40.44	2	5	1	51	288.419	7	↓ MOL2 SDF SMILES Flexibase

52509543

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N,4-dimethyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.45	4.25	-48.24	3	5	1	62	246.338	5	↓ MOL2 SDF SMILES Flexibase

52512184

Analogs

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Popular Name: N-ethyl-4-fluoro-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-4-fluoro-N-[2-[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)	1.92	6.46	-46.27	2	5	1	51	278.355	7	↓ MOL2 SDF SMILES Flexibase

52512186

Analogs

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Popular Name: N-ethyl-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-4-fluoro-aniline N-ethyl-N-[2-[4-(ethylaminomethy…

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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	7.32	-45.52	2	5	1	51	292.382	8	↓ MOL2 SDF SMILES Flexibase

52512193

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-ethyl-4-fluoro-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.54	4.58	-51.33	3	5	1	62	264.328	6	↓ MOL2 SDF SMILES Flexibase

52512886

Analogs

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Popular Name: N-ethyl-2-fluoro-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-2-fluoro-N-[2-[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)	1.87	6.79	-42.49	2	5	1	51	278.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	5.34	-9.59	1	5	0	46	277.347	7	↓ MOL2 SDF SMILES Flexibase

52512889

Analogs

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Popular Name: N-ethyl-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-2-fluoro-aniline N-ethyl-N-[2-[4-(ethylaminomethy…

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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)	2.25	7.66	-46.07	2	5	1	51	292.382	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.28	-10.47	1	5	0	46	291.374	8	↓ MOL2 SDF SMILES Flexibase

52512897

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-ethyl-2-fluoro-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	4.92	-47.65	3	5	1	62	264.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.52	-8.43	2	5	0	60	263.32	6	↓ MOL2 SDF SMILES Flexibase

52513116

Analogs

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Popular Name: 2-methoxy-N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline 2-methoxy-N-methyl-N-[2-[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)	1.39	5.25	-45.74	2	6	1	60	276.364	7	↓ MOL2 SDF SMILES Flexibase

52513118

Analogs

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Popular Name: N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-2-methoxy-N-methyl-aniline N-[2-[4-(ethylaminomethyl)triazo…

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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	6.11	-44.98	2	6	1	60	290.391	8	↓ MOL2 SDF SMILES Flexibase

52513126

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-2-methoxy-N-methyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.01	3.45	-48.67	3	6	1	71	262.337	6	↓ MOL2 SDF SMILES Flexibase

52516733

Analogs

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Popular Name: 3-methoxy-N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline 3-methoxy-N-methyl-N-[2-[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)	1.41	4.75	-45.92	2	6	1	60	276.364	7	↓ MOL2 SDF SMILES Flexibase

52516735

Analogs

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Popular Name: N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-3-methoxy-N-methyl-aniline N-[2-[4-(ethylaminomethyl)triazo…

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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)	1.79	5.61	-45.21	2	6	1	60	290.391	8	↓ MOL2 SDF SMILES Flexibase

52516744

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-3-methoxy-N-methyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.04	2.88	-51.14	3	6	1	71	262.337	6	↓ MOL2 SDF SMILES Flexibase

52518022

Analogs

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Popular Name: N,3-dimethyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N,3-dimethyl-N-[2-[4-(methylamin…

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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)	1.80	6.11	-43.19	2	5	1	51	260.365	6	↓ MOL2 SDF SMILES Flexibase

52518024

Analogs

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Popular Name: N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N,3-dimethyl-aniline N-[2-[4-(ethylaminomethyl)triazo…

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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)	2.18	6.98	-43.75	2	5	1	51	274.392	7	↓ MOL2 SDF SMILES Flexibase

52518026

Analogs

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Popular Name: N,3-dimethyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]aniline N,3-dimethyl-N-[2-[4-(propylamin…

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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	7.73	-44.52	2	5	1	51	288.419	8	↓ MOL2 SDF SMILES Flexibase

52518028

Analogs

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Popular Name: N-[2-[4-[(isopropylamino)methyl]triazol-1-yl]ethyl]-N,3-dimethyl-aniline N-[2-[4-[(isopropylamino)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)	2.48	7.49	-41.23	2	5	1	51	288.419	7	↓ MOL2 SDF SMILES Flexibase

52518040

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N,3-dimethyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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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)	1.43	4.24	-48.33	3	5	1	62	246.338	5	↓ MOL2 SDF SMILES Flexibase

52540028

Analogs

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Popular Name: N-ethyl-4-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline N-ethyl-4-methyl-N-[2-[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)	2.20	7.06	-44.33	2	5	1	51	274.392	7	↓ MOL2 SDF SMILES Flexibase

52540029

Analogs

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Popular Name: N-ethyl-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-4-methyl-aniline N-ethyl-N-[2-[4-(ethylaminomethy…

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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)	2.58	7.92	-43.57	2	5	1	51	288.419	8	↓ MOL2 SDF SMILES Flexibase

52540033

Analogs

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Popular Name: N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-ethyl-4-methyl-aniline N-[2-[4-(aminomethyl)triazol-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	5.19	-49.51	3	5	1	62	260.365	6	↓ MOL2 SDF SMILES Flexibase

52540502

Analogs

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Popular Name: 4-fluoro-N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline 4-fluoro-N-methyl-N-[2-[4-(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)	1.54	5.52	-46.22	2	5	1	51	264.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.07	-9.86	1	5	0	46	263.32	6	↓ MOL2 SDF SMILES Flexibase

52540503

Analogs

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Popular Name: N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-4-fluoro-N-methyl-aniline N-[2-[4-(ethylaminomethyl)triazo…

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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)	1.92	6.38	-45.51	2	5	1	51	278.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5	-9.7	1	5	0	46	277.347	7	↓ MOL2 SDF SMILES Flexibase

52540504

Analogs

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Popular Name: 4-fluoro-N-methyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]aniline 4-fluoro-N-methyl-N-[2-[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)	2.42	7.13	-46.41	2	5	1	51	292.382	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11235
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 = 11235 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11235&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "11235"        

    });
</script>

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