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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36634986

Analogs

4358554
4358582
4358601

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(isopentylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide N-[2-[6-(isopentylamino)-[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)	2.99	8.72	-19.66	2	7	0	84	352.442	8	↓ MOL2 SDF SMILES Flexibase

36634987

Analogs

4358554
4358582

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[2-[6-(isopentylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-fluoro-N-[2-[6-(isopentylamino…

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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)	3.13	8.79	-21.27	2	7	0	84	370.432	8	↓ MOL2 SDF SMILES Flexibase

36634988

Analogs

4358554
20516278
4358572

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[2-[6-(isopentylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 4-fluoro-N-[2-[6-(isopentylamino…

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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)	3.16	8.79	-18.87	2	7	0	84	370.432	8	↓ MOL2 SDF SMILES Flexibase

36634989

Analogs

4358554

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[2-[6-(isopentylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-chloro-N-[2-[6-(isopentylamino…

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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)	3.65	9.23	-20.5	2	7	0	84	386.887	8	↓ MOL2 SDF SMILES Flexibase

36634990

Analogs

4358554
4358582
4358601

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(isopentylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzamide N-[2-[6-(isopentylamino)-[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)	3.42	9.39	-19.79	2	7	0	84	366.469	8	↓ MOL2 SDF SMILES Flexibase

36634991

Analogs

20516274
20516276
20516280
4358626

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[2-[6-(isopentylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 2-fluoro-N-[2-[6-(isopentylamino…

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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)	3.11	8.8	-23.75	2	7	0	84	370.432	8	↓ MOL2 SDF SMILES Flexibase

36634992

Analogs

4358554
4358582
4358612

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(isopentylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzamide N-[2-[6-(isopentylamino)-[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)	3.44	9.4	-19.54	2	7	0	84	366.469	8	↓ MOL2 SDF SMILES Flexibase

36635010

Analogs

4358544
4358547
20516272

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[2-[6-(3-isopropoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-fluoro-N-[2-[6-(3-isopropoxypr…

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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	8.28	-22.27	2	8	0	93	400.458	10	↓ MOL2 SDF SMILES Flexibase

36635011

Analogs

4358544
4358547
20516272

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[2-[6-(3-isopropoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 4-fluoro-N-[2-[6-(3-isopropoxypr…

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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	8.28	-19.87	2	8	0	93	400.458	10	↓ MOL2 SDF SMILES Flexibase

36635012

Analogs

4358544
4358547
4358561

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[2-[6-(3-isopropoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-chloro-N-[2-[6-(3-isopropoxypr…

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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)	2.99	8.72	-21.47	2	8	0	93	416.913	10	↓ MOL2 SDF SMILES Flexibase

36635013

Analogs

4358544
4358547
4358561

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(3-isopropoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzamide N-[2-[6-(3-isopropoxypropylamino…

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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)	2.76	8.88	-20.68	2	8	0	93	396.495	10	↓ MOL2 SDF SMILES Flexibase

36635033

Analogs

4358554
4358572

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(butylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-fluoro-benzamide N-[2-[6-(butylamino)-[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)	2.92	8.28	-21.4	2	7	0	84	356.405	8	↓ MOL2 SDF SMILES Flexibase

36635034

Analogs

4358554
20516278
4358572

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(butylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-fluoro-benzamide N-[2-[6-(butylamino)-[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)	2.94	8.28	-18.97	2	7	0	84	356.405	8	↓ MOL2 SDF SMILES Flexibase

36635035

Analogs

4358554

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(butylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-chloro-benzamide N-[2-[6-(butylamino)-[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)	3.43	8.72	-20.6	2	7	0	84	372.86	8	↓ MOL2 SDF SMILES Flexibase

36635036

Analogs

4358554
4358582
4358601

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(butylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzamide N-[2-[6-(butylamino)-[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)	3.20	8.87	-19.83	2	7	0	84	352.442	8	↓ MOL2 SDF SMILES Flexibase

36635037

Analogs

20516274
20516280
20516276
4358626

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(butylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-2-fluoro-benzamide N-[2-[6-(butylamino)-[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)	2.89	8.29	-23.82	2	7	0	84	356.405	8	↓ MOL2 SDF SMILES Flexibase

36635038

Analogs

4358554
4358582
4358612

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(butylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzamide N-[2-[6-(butylamino)-[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)	3.23	8.89	-19.6	2	7	0	84	352.442	8	↓ MOL2 SDF SMILES Flexibase

36635051

Analogs

4358561

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide N-[2-[6-(3-ethoxypropylamino)-[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)	1.97	7.46	-20.75	2	8	0	93	368.441	10	↓ MOL2 SDF SMILES Flexibase

36635052

Analogs

4358561
4358544
4358547

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-fluoro-benzamide N-[2-[6-(3-ethoxypropylamino)-[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)	2.11	7.53	-22.42	2	8	0	93	386.431	10	↓ MOL2 SDF SMILES Flexibase

36635053

Analogs

4358561
4358544
4358547

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-fluoro-benzamide N-[2-[6-(3-ethoxypropylamino)-[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)	2.13	7.53	-20.01	2	8	0	93	386.431	10	↓ MOL2 SDF SMILES Flexibase

36635054

Analogs

4358561
4358544
4358547

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-chloro-N-[2-[6-(3-ethoxypropyl…

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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)	2.62	7.97	-21.59	2	8	0	93	402.886	10	↓ MOL2 SDF SMILES Flexibase

36635055

Analogs

4358561
4358544
4358547

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzamide N-[2-[6-(3-ethoxypropylamino)-[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	8.13	-20.77	2	8	0	93	382.468	10	↓ MOL2 SDF SMILES Flexibase

36635056

Analogs

20516272
20516276
4358561

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-2-fluoro-benzamide N-[2-[6-(3-ethoxypropylamino)-[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)	2.09	7.54	-24.84	2	8	0	93	386.431	10	↓ MOL2 SDF SMILES Flexibase

36635074

Analogs

4358568
9578759

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-dimethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-fluoro-benzamide N-[2-[6-(2,2-dimethoxyethylamino…

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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)	1.42	5.8	-21.57	2	9	0	103	388.403	9	↓ MOL2 SDF SMILES Flexibase

36635075

Analogs

4358568
9578759
20516278

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-dimethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-fluoro-benzamide N-[2-[6-(2,2-dimethoxyethylamino…

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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	5.8	-19.07	2	9	0	103	388.403	9	↓ MOL2 SDF SMILES Flexibase

36635076

Analogs

4358568
9578759

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[2-[6-(2,2-dimethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-chloro-N-[2-[6-(2,2-dimethoxye…

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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)	1.94	6.24	-20.74	2	9	0	103	404.858	9	↓ MOL2 SDF SMILES Flexibase

36635077

Analogs

4358568
9578759

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-dimethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzamide N-[2-[6-(2,2-dimethoxyethylamino…

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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	6.41	-19.92	2	9	0	103	384.44	9	↓ MOL2 SDF SMILES Flexibase

36635078

Analogs

4358568
9578759
20516276

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-dimethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-2-fluoro-benzamide N-[2-[6-(2,2-dimethoxyethylamino…

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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)	1.40	5.81	-23.95	2	9	0	103	388.403	9	↓ MOL2 SDF SMILES Flexibase

36635079

Analogs

4358568

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-dimethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzamide N-[2-[6-(2,2-dimethoxyethylamino…

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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	6.42	-19.67	2	9	0	103	384.44	9	↓ MOL2 SDF SMILES Flexibase

36635080

Analogs

4358568
9578759

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide N-[2-[6-(2,2-diethoxyethylamino)…

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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)	2.04	7.61	-19.49	2	9	0	103	398.467	11	↓ MOL2 SDF SMILES Flexibase

36635081

Analogs

4358568

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-fluoro-benzamide N-[2-[6-(2,2-diethoxyethylamino)…

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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	7.68	-21.2	2	9	0	103	416.457	11	↓ MOL2 SDF SMILES Flexibase

36635082

Analogs

4358568
9578759
20516278

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-fluoro-benzamide N-[2-[6-(2,2-diethoxyethylamino)…

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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	7.68	-18.74	2	9	0	103	416.457	11	↓ MOL2 SDF SMILES Flexibase

36635083

Analogs

4358568

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-chloro-N-[2-[6-(2,2-diethoxyet…

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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)	2.69	8.12	-20.41	2	9	0	103	432.912	11	↓ MOL2 SDF SMILES Flexibase

36635084

Analogs

4358568
9578759

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzamide N-[2-[6-(2,2-diethoxyethylamino)…

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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)	2.46	8.27	-19.63	2	9	0	103	412.494	11	↓ MOL2 SDF SMILES Flexibase

36635085

Analogs

4358568
20516276
20516280
15943496

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-2-fluoro-benzamide N-[2-[6-(2,2-diethoxyethylamino)…

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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	7.69	-23.58	2	9	0	103	416.457	11	↓ MOL2 SDF SMILES Flexibase

36635086

Analogs

4358568
9578759

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzamide N-[2-[6-(2,2-diethoxyethylamino)…

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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	8.29	-19.31	2	9	0	103	412.494	11	↓ MOL2 SDF SMILES Flexibase

36635105

Analogs

6859826
4358554

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2-dimethylaminoethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide N-[2-[6-(2-dimethylaminoethylami…

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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)	1.37	7.96	-59.4	3	8	1	89	354.438	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.49	-20.2	2	8	0	87	353.43	8	↓ MOL2 SDF SMILES Flexibase

36635106

Analogs

6859826

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2-dimethylaminoethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-fluoro-benzamide N-[2-[6-(2-dimethylaminoethylami…

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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)	1.51	8.03	-61.81	3	8	1	89	372.428	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	5.56	-21.71	2	8	0	87	371.42	8	↓ MOL2 SDF SMILES Flexibase

36635107

Analogs

6859826
20516278

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2-dimethylaminoethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-fluoro-benzamide N-[2-[6-(2-dimethylaminoethylami…

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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)	1.53	8.03	-59.58	3	8	1	89	372.428	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.56	-19.31	2	8	0	87	371.42	8	↓ MOL2 SDF SMILES Flexibase

36635108

Analogs

6859826

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[2-[6-(2-dimethylaminoethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-chloro-N-[2-[6-(2-dimethylamin…

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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)	2.02	8.46	-60.83	3	8	1	89	388.883	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	6	-20.91	2	8	0	87	387.875	8	↓ MOL2 SDF SMILES Flexibase

36635109

Analogs

6859826

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2-dimethylaminoethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzamide N-[2-[6-(2-dimethylaminoethylami…

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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	8.63	-59.28	3	8	1	89	368.465	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	6.15	-20.29	2	8	0	87	367.457	8	↓ MOL2 SDF SMILES Flexibase

36635110

Analogs

6859826
20516276

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2-dimethylaminoethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-2-fluoro-benzamide N-[2-[6-(2-dimethylaminoethylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	8.04	-63.32	3	8	1	89	372.428	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	5.57	-24.13	2	8	0	87	371.42	8	↓ MOL2 SDF SMILES Flexibase

36635111

Analogs

6859826
4358582

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2-dimethylaminoethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzamide N-[2-[6-(2-dimethylaminoethylami…

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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)	1.82	8.63	-59.1	3	8	1	89	368.465	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.17	-20.38	2	8	0	87	367.457	8	↓ MOL2 SDF SMILES Flexibase

36635118

Analogs

9578759
4358568

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-fluoro-N-[2-[6-(2-methoxyethyl…

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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)	1.46	5.82	-21.61	2	8	0	93	358.377	8	↓ MOL2 SDF SMILES Flexibase

36635119

Analogs

9578759
4358568
20516278

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 4-fluoro-N-[2-[6-(2-methoxyethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	5.82	-19.18	2	8	0	93	358.377	8	↓ MOL2 SDF SMILES Flexibase

36635120

Analogs

9578759
4358568

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 3-chloro-N-[2-[6-(2-methoxyethyl…

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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)	1.98	6.26	-20.78	2	8	0	93	374.832	8	↓ MOL2 SDF SMILES Flexibase

36635121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzamide N-[2-[6-(2-methoxyethylamino)-[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)	1.75	6.41	-20.69	2	8	0	93	354.414	8	↓ MOL2 SDF SMILES Flexibase

36635122

Analogs

9578759
20516276
20516280
4358568

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide 2-fluoro-N-[2-[6-(2-methoxyethyl…

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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)	1.44	5.82	-23.96	2	8	0	93	358.377	8	↓ MOL2 SDF SMILES Flexibase

36635123

Analogs

9578759

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzamide N-[2-[6-(2-methoxyethylamino)-[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)	1.77	6.42	-20.45	2	8	0	93	354.414	8	↓ MOL2 SDF SMILES Flexibase

36635124

Analogs

4358554
22628611

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzamide N-[2-[6-[3-(dimethylamino)propyl…

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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	8.75	-58.35	3	8	1	89	368.465	9	↓ 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 = 100717 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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