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

7450041

Analogs

7450293

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[9-methyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3-yl]amino]ethanol 2-[[9-methyl-5-(1-piperidyl)-2,4…

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)	1.19	-6.04	-9.83	2	7	0	79	276.344	4	↓ MOL2 SDF SMILES Flexibase

7450053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-dimethoxyethyl)-9-methyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3- N-(2,2-dimethoxyethyl)-9-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)	1.76	-3.96	-9.31	1	8	0	77	320.397	6	↓ MOL2 SDF SMILES Flexibase

7450244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N,9-trimethyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3-amine N,N,9-trimethyl-5-(1-piperidyl)-…

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)	2.18	-1.14	-8.16	0	6	0	50	260.345	2	↓ MOL2 SDF SMILES Flexibase

7450252

Analogs

7450169

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-9-methyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3-amine N,N-diethyl-9-methyl-5-(1-piperi…

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)	2.93	-0.71	-7.92	0	6	0	50	288.399	4	↓ MOL2 SDF SMILES Flexibase

7450293

Analogs

7450041
4375024

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-[9-methyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3-yl]-amino]et 2-[methyl-[9-methyl-5-(1-piperid…

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)	1.55	-3.7	-8.73	1	7	0	70	290.371	4	↓ MOL2 SDF SMILES Flexibase

7450347

Analogs

7450355

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[9-methyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3-yl]amino]propan-2-o 1-[[9-methyl-5-(1-piperidyl)-2,4…

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)	1.55	-5.81	-8.32	2	7	0	79	290.371	4	↓ MOL2 SDF SMILES Flexibase

7450355

Analogs

7450347

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[9-methyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3-yl]amino]propan-2-o 1-[[9-methyl-5-(1-piperidyl)-2,4…

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)	1.55	-5.75	-9.3	2	7	0	79	290.371	4	↓ MOL2 SDF SMILES Flexibase

53579268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-N-butyl-6-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide (3R,6S)-N-butyl-6-methyl-1-(1-me…

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)	1.96	7.82	-13.29	1	7	0	76	330.436	5	↓ MOL2 SDF SMILES Flexibase

53579271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-butyl-6-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide (3S,6S)-N-butyl-6-methyl-1-(1-me…

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)	1.96	7.41	-11.23	1	7	0	76	330.436	5	↓ MOL2 SDF SMILES Flexibase

53579274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N-butyl-6-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide (3R,6R)-N-butyl-6-methyl-1-(1-me…

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)	1.96	7.41	-11.24	1	7	0	76	330.436	5	↓ MOL2 SDF SMILES Flexibase

53579277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N-butyl-6-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide (3S,6R)-N-butyl-6-methyl-1-(1-me…

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)	1.96	7.82	-13.16	1	7	0	76	330.436	5	↓ MOL2 SDF SMILES Flexibase

53664076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidyl]methanamine N-methyl-1-[1-(1-methylpyrazolo[…

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)	0.87	6.63	-46.97	2	6	1	63	261.353	3	↓ MOL2 SDF SMILES Flexibase

53664440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidyl]methyl]ethanamine N-[[1-(1-methylpyrazolo[3,4-d]py…

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)	0.90	7.5	-46.04	2	6	1	63	275.38	4	↓ MOL2 SDF SMILES Flexibase

53664573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidyl]methyl]propan-1-amine N-[[1-(1-methylpyrazolo[3,4-d]py…

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)	1.40	8.25	-47.12	2	6	1	63	289.407	5	↓ MOL2 SDF SMILES Flexibase

53664710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidyl]methyl]propan-2-amine N-[[1-(1-methylpyrazolo[3,4-d]py…

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)	1.54	8	-45.08	2	6	1	63	289.407	4	↓ MOL2 SDF SMILES Flexibase

36754898

Analogs

48462350
49980071

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-amine 1-(1-methylpyrazolo[3,4-d]pyrimi…

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)	-0.42	3.99	-50.77	3	6	1	74	233.299	1	↓ MOL2 SDF SMILES Flexibase

13010418

Analogs

8945422
8945549

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-methylsulfanyl-4-(1-piperidyl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide N-[2-[6-methylsulfanyl-4-(1-pipe…

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)	1.84	5.48	-15.14	1	7	0	76	334.449	5	↓ MOL2 SDF SMILES Flexibase

54838128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide N-(3-methoxypropyl)-1-(1-methylp…

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)	0.45	5.6	-15.1	1	8	0	85	332.408	6	↓ MOL2 SDF SMILES Flexibase

54845663

Analogs

14300365

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide N,N-dimethyl-1-(1-methylpyrazolo…

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)	-0.01	6.62	-15.52	0	7	0	67	288.355	2	↓ MOL2 SDF SMILES Flexibase

52433887

Analogs

14300354

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide N-isopentyl-1-(1-methylpyrazolo[…

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)	1.84	7.8	-14.45	1	7	0	76	330.436	5	↓ MOL2 SDF SMILES Flexibase

14230385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1H-pyrazolo[4,3-e]pyrimidin-4-yl)piperidin-4-ol 1-(1H-pyrazolo[4,3-e]pyrimidin-4…

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)	-0.73	1.13	-7.98	2	6	0	78	219.248	1	↓ MOL2 SDF SMILES Flexibase

52473074

Analogs

14300354

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-N-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide N-butyl-N-methyl-1-(1-methylpyra…

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)	1.87	9.1	-15.24	0	7	0	67	330.436	5	↓ MOL2 SDF SMILES Flexibase

52488281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidyl]methyl]propan-2-amine N-methyl-N-[[1-(1-methylpyrazolo…

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)	1.79	9.88	-41.1	1	6	1	51	303.434	4	↓ MOL2 SDF SMILES Flexibase

62843760

Analogs

11568667

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxylic 4-methyl-1-(1-methylpyrazolo[3,4…

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)	0.57	7.55	-51.79	0	7	-1	87	274.304	2	↓ MOL2 SDF SMILES Flexibase

62845816

Analogs

11568667

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxylic 4-ethyl-1-(1-methylpyrazolo[3,4-…

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)	0.91	8	-50.95	0	7	-1	87	288.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	6.18	-11.59	1	7	0	84	289.339	3	↓ MOL2 SDF SMILES Flexibase

62874662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxylic (3S)-3-methyl-1-(1-methylpyrazol…

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)	0.57	7.93	-48.13	0	7	-1	87	274.304	2	↓ MOL2 SDF SMILES Flexibase

62874663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxylic (3R)-3-methyl-1-(1-methylpyrazol…

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)	0.57	7.91	-48.05	0	7	-1	87	274.304	2	↓ MOL2 SDF SMILES Flexibase

62875118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxylic (3S)-3-ethyl-1-(1-methylpyrazolo…

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)	0.91	8.44	-47.22	0	7	-1	87	288.331	3	↓ MOL2 SDF SMILES Flexibase

62875119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxylic (3R)-3-ethyl-1-(1-methylpyrazolo…

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)	0.91	8.72	-52.1	0	7	-1	87	288.331	3	↓ MOL2 SDF SMILES Flexibase

69900097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-(3-bromo-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidyl]ethanol 2-[(3R)-1-(3-bromo-1-methyl-pyra…

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)	1.66	5.42	-7.59	1	6	0	67	340.225	3	↓ MOL2 SDF SMILES Flexibase

69900099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-(3-bromo-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidyl]ethanol 2-[(3S)-1-(3-bromo-1-methyl-pyra…

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)	1.66	5.45	-7.58	1	6	0	67	340.225	3	↓ MOL2 SDF SMILES Flexibase

40444402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidyl]methanol [1-(1-methylpyrazolo[3,4-d]pyrim…

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)	0.45	4.04	-8.27	1	6	0	67	247.302	2	↓ MOL2 SDF SMILES Flexibase

70190128

Analogs

9531893

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidyl]ethanamine N-methyl-2-[1-(1-methylpyrazolo[…

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)	1.32	7.23	-45.65	2	6	1	63	275.38	4	↓ MOL2 SDF SMILES Flexibase

70194389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2S)-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(1-methylpyra…

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)	1.26	6.7	-41.65	2	6	1	63	275.38	4	↓ MOL2 SDF SMILES Flexibase

70194390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-(1-methylpyra…

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)	1.26	6.69	-41.77	2	6	1	63	275.38	4	↓ MOL2 SDF SMILES Flexibase

41528662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methyl-1-piperidyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine 4-(4-methyl-1-piperidyl)-3-methy…

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)	2.12	7.31	-5.85	1	5	0	58	263.37	2	↓ MOL2 SDF SMILES Flexibase

41528668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.98	8.25	-9.94	1	7	0	84	321.406	5	↓ MOL2 SDF SMILES Flexibase

41528671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide 1-(3-methylsulfanyl-1H-pyrazolo[…

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)	0.47	3.37	-13.38	3	7	0	101	292.368	3	↓ MOL2 SDF SMILES Flexibase

49320427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-1-[(2R)-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-2-piperidyl]methanamine N,N-dimethyl-1-[(2R)-1-(1-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)	1.24	8.39	-31.7	1	6	1	51	275.38	3	↓ MOL2 SDF SMILES Flexibase

49320429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-1-[(2S)-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-2-piperidyl]methanamine N,N-dimethyl-1-[(2S)-1-(1-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)	1.24	8.13	-38.65	1	6	1	51	275.38	3	↓ MOL2 SDF SMILES Flexibase

37309001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-2-carboxylic acid hydrochloride 1-{1-methyl-1H-pyrazolo[3,4-d]py…

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)	-1.00	6.82	-50.18	0	7	-1	87	260.277	2	↓ MOL2 SDF SMILES Flexibase

37309002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-2-carboxylic acid hydrochloride 1-{1-methyl-1H-pyrazolo[3,4-d]py…

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)	-1.00	6.82	-50.34	0	7	-1	87	260.277	2	↓ MOL2 SDF SMILES Flexibase

38580492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6-chloro-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-amine 1-(6-chloro-1-methyl-pyrazolo[3,…

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)	0.58	3.8	-51.25	3	6	1	74	267.744	1	↓ MOL2 SDF SMILES Flexibase

38580493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6-chloro-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxylic 1-(6-chloro-1-methyl-pyrazolo[3,…

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)	1.33	7.14	-50.92	0	7	-1	87	294.722	2	↓ MOL2 SDF SMILES Flexibase

38580494

Analogs

38580495

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(6-chloro-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxylic (3S)-1-(6-chloro-1-methyl-pyrazo…

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)	1.33	7.05	-46.89	0	7	-1	87	294.722	2	↓ MOL2 SDF SMILES Flexibase

38580495

Analogs

38580494

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(6-chloro-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxylic (3R)-1-(6-chloro-1-methyl-pyrazo…

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)	1.33	7.1	-47.07	0	7	-1	87	294.722	2	↓ MOL2 SDF SMILES Flexibase

42100168

Analogs

14219453
14300354

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide N-butyl-1-(1-methylpyrazolo[3,4-…

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)	1.63	7.29	-14.43	1	7	0	76	316.409	5	↓ MOL2 SDF SMILES Flexibase

42102768

Analogs

42102771
13496914

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R)-3-ethyl-1-piperidyl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(3R)-3-ethyl-1-piperidyl]-1-m…

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)	1.96	7.98	-6.7	0	5	0	47	245.33	2	↓ MOL2 SDF SMILES Flexibase

42102771

Analogs

42102768
13496914

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-3-ethyl-1-piperidyl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(3S)-3-ethyl-1-piperidyl]-1-m…

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)	1.96	7.98	-6.7	0	5	0	47	245.33	2	↓ MOL2 SDF SMILES Flexibase

42108496

Analogs

42108499

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidyl]methanesulfonamide N-[(3S)-1-(1-methylpyrazolo[3,4-…

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)	-0.14	2.72	-14.92	1	8	0	93	310.383	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5373
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 = 5373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5373&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": "5373"        

    });
</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