ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36635006

Analogs

4358538

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	9.1	-21.74	2	8	0	93	420.448	8	↓ MOL2 SDF SMILES Flexibase

36635007

Analogs

4358538

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	9.1	-19.3	2	8	0	93	420.448	8	↓ MOL2 SDF SMILES Flexibase

36635008

Analogs

4358538

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	9.54	-20.91	2	8	0	93	436.903	8	↓ MOL2 SDF SMILES Flexibase

36635009

Analogs

4358538

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	9.7	-20.76	2	8	0	93	416.485	8	↓ MOL2 SDF SMILES Flexibase

36635014

Analogs

4358550

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	10.28	-18.41	2	7	0	84	424.867	7	↓ MOL2 SDF SMILES Flexibase

36635015

Analogs

4358550

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	10.28	-19.48	2	7	0	84	424.867	7	↓ MOL2 SDF SMILES Flexibase

36635016

Analogs

4358550

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	10.73	-18.13	2	7	0	84	441.322	7	↓ MOL2 SDF SMILES Flexibase

36635017

Analogs

4358550

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	10.88	-20.25	2	7	0	84	420.904	7	↓ MOL2 SDF SMILES Flexibase

36635018

Analogs

20516280
20516276
4358550

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	10.29	-24.18	2	7	0	84	424.867	7	↓ MOL2 SDF SMILES Flexibase

36635019

Analogs

4358550

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	10.89	-20.01	2	7	0	84	420.904	7	↓ MOL2 SDF SMILES Flexibase

36635044

Analogs

4358538

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	8.99	-21.1	2	8	0	93	402.458	8	↓ MOL2 SDF SMILES Flexibase

36635045

Analogs

4358538

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	9.06	-22.83	2	8	0	93	420.448	8	↓ MOL2 SDF SMILES Flexibase

36635046

Analogs

20516278
4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	9.06	-20.41	2	8	0	93	420.448	8	↓ MOL2 SDF SMILES Flexibase

36635047

Analogs

4358538

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	9.5	-21.98	2	8	0	93	436.903	8	↓ MOL2 SDF SMILES Flexibase

36635048

Analogs

4358538

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	9.66	-21.01	2	8	0	93	416.485	8	↓ MOL2 SDF SMILES Flexibase

36635049

Analogs

20516270
20516276
20516280

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	9.07	-25.22	2	8	0	93	420.448	8	↓ MOL2 SDF SMILES Flexibase

36635050

Analogs

4358540

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	9.67	-20.78	2	8	0	93	416.485	8	↓ MOL2 SDF SMILES Flexibase

36635057

Analogs

4358565

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	10.18	-21.06	2	7	0	84	424.867	7	↓ MOL2 SDF SMILES Flexibase

36635058

Analogs

4358565

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	10.18	-18.77	2	7	0	84	424.867	7	↓ MOL2 SDF SMILES Flexibase

36635059

Analogs

4358565

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	10.62	-20.27	2	7	0	84	441.322	7	↓ MOL2 SDF SMILES Flexibase

36635060

Analogs

4358565

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	10.78	-20.56	2	7	0	84	420.904	7	↓ MOL2 SDF SMILES Flexibase

36635061

Analogs

4358565

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	10.19	-23.45	2	7	0	84	424.867	7	↓ MOL2 SDF SMILES Flexibase

36635062

Analogs

4358565

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	10.79	-20.34	2	7	0	84	420.904	7	↓ MOL2 SDF SMILES Flexibase

36635068

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	10.37	-19.46	2	7	0	84	386.459	7	↓ MOL2 SDF SMILES Flexibase

36635069

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	10.44	-21.17	2	7	0	84	404.449	7	↓ MOL2 SDF SMILES Flexibase

36635070

Analogs

20516278
4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	10.44	-18.73	2	7	0	84	404.449	7	↓ MOL2 SDF SMILES Flexibase

36635071

Analogs

4358550

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	10.88	-20.35	2	7	0	84	420.904	7	↓ MOL2 SDF SMILES Flexibase

36635072

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	11.04	-19.61	2	7	0	84	400.486	7	↓ MOL2 SDF SMILES Flexibase

36635073

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	11.05	-19.34	2	7	0	84	400.486	7	↓ MOL2 SDF SMILES Flexibase

36635087

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	9.69	-19.52	2	7	0	84	372.432	7	↓ MOL2 SDF SMILES Flexibase

36635088

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	9.76	-21.15	2	7	0	84	390.422	7	↓ MOL2 SDF SMILES Flexibase

36635089

Analogs

20516278
4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	9.76	-18.75	2	7	0	84	390.422	7	↓ MOL2 SDF SMILES Flexibase

36635090

Analogs

4358550

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	10.2	-20.38	2	7	0	84	406.877	7	↓ MOL2 SDF SMILES Flexibase

36635091

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	10.36	-19.63	2	7	0	84	386.459	7	↓ MOL2 SDF SMILES Flexibase

36635092

Analogs

20516276
20516280
4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	9.77	-23.59	2	7	0	84	390.422	7	↓ MOL2 SDF SMILES Flexibase

36635093

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	10.37	-19.45	2	7	0	84	386.459	7	↓ MOL2 SDF SMILES Flexibase

36635094

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	9.83	-19.05	2	7	0	84	408.412	7	↓ MOL2 SDF SMILES Flexibase

36635095

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	10.28	-18.77	2	7	0	84	424.867	7	↓ MOL2 SDF SMILES Flexibase

36635096

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	10.43	-20.84	2	7	0	84	404.449	7	↓ MOL2 SDF SMILES Flexibase

36635097

Analogs

4358572

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	10.44	-20.65	2	7	0	84	404.449	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100748
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 = 100748 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100748&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": "100748"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations