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

12398911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-ethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-ethyl-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)	1.70	-2.08	-53.51	3	5	1	62	314.335	3	↓ MOL2 SDF SMILES Flexibase

12398912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-ethyl-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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)	1.57	-2.68	-55.31	3	5	1	62	310.372	3	↓ MOL2 SDF SMILES Flexibase

12398913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-methyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-methyl-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)	1.33	-2.13	-53.96	3	5	1	62	300.308	2	↓ MOL2 SDF SMILES Flexibase

12398915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-(1-methylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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)	1.71	-2.67	-54.18	3	5	1	62	310.372	3	↓ MOL2 SDF SMILES Flexibase

12398916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[3-methyl-2-propyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[3-methyl-2-…

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)	2.43	-2.24	-53.29	3	5	1	62	342.389	4	↓ MOL2 SDF SMILES Flexibase

12398917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2,3-dimethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2,3-dimethy…

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	-2.39	-54.08	3	5	1	62	314.335	2	↓ MOL2 SDF SMILES Flexibase

12398918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-(2,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidinamine, 1-(2,4-dimethy…

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)	0.88	4.13	-56.11	3	5	1	62	246.338	1	↓ MOL2 SDF SMILES Flexibase

12398919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-butyl-4-(difluoromethyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-butyl-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)	2.63	-2.49	-54.86	3	5	1	62	338.426	5	↓ MOL2 SDF SMILES Flexibase

12398920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-(2,2-difluoroethyl)-3,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-(2,2-difl…

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)	1.67	-2.78	-58.8	3	5	1	62	310.372	3	↓ MOL2 SDF SMILES Flexibase

12398921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-(2-methylpropyl)-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-(2-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)	2.45	-1.56	-52.36	3	5	1	62	342.389	4	↓ MOL2 SDF SMILES Flexibase

12398922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-(2-butyl-3,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidinamine, 1-(2-butyl-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)	2.54	-3.81	-55.73	3	5	1	62	302.446	4	↓ MOL2 SDF SMILES Flexibase

12398923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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)	0.97	-2.88	-55.17	3	5	1	62	282.318	2	↓ MOL2 SDF SMILES Flexibase

12398924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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)	1.35	-2.83	-54.8	3	5	1	62	296.345	3	↓ MOL2 SDF SMILES Flexibase

12398925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-propyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-propyl-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)	2.21	-2	-53.12	3	5	1	62	328.362	4	↓ MOL2 SDF SMILES Flexibase

12398926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-propyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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)	1.85	-2.76	-54.35	3	5	1	62	310.372	4	↓ MOL2 SDF SMILES Flexibase

12398927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-(1-methylethyl)-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-(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)	2.07	-1.92	-52.89	3	5	1	62	328.362	3	↓ MOL2 SDF SMILES Flexibase

12398928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2,3-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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	-2.76	-55.69	3	5	1	62	296.345	2	↓ MOL2 SDF SMILES Flexibase

12398929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-methyl-2-(1-methylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-methyl-2-…

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)	1.62	-3.79	-55.05	3	5	1	62	274.392	2	↓ MOL2 SDF SMILES Flexibase

12398930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-(4-methyl-2-propyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidinamine, 1-(4-methyl-2-…

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	-3.87	-55.26	3	5	1	62	274.392	3	↓ MOL2 SDF SMILES Flexibase

12398932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-(2-ethyl-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidinamine, 1-(2-ethyl-4-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)	1.26	-3.95	-55.63	3	5	1	62	260.365	2	↓ MOL2 SDF SMILES Flexibase

12398933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[2-ethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[2-et…

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	0.91	-53.23	0	6	-1	74	355.34	5	↓ MOL2 SDF SMILES Flexibase

12398934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[4-(difluoromethyl)-2-ethyl-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[4-(d…

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)	2.78	0.31	-58.82	0	6	-1	74	351.377	5	↓ MOL2 SDF SMILES Flexibase

12398935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[2-methyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[2-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)	2.53	0.85	-53.45	0	6	-1	74	341.313	4	↓ MOL2 SDF SMILES Flexibase

12398937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[4-(difluoromethyl)-2-(1-methylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[4-(d…

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)	2.92	0.31	-55.37	0	6	-1	74	351.377	5	↓ MOL2 SDF SMILES Flexibase

12398938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[3-methyl-2-propyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[3-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)	3.63	0.75	-52.92	0	6	-1	74	383.394	6	↓ MOL2 SDF SMILES Flexibase

12398939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[2,3-dimethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[2,3-…

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)	2.76	0.6	-53.62	0	6	-1	74	355.34	4	↓ MOL2 SDF SMILES Flexibase

12398940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-(2,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidineacetic acid, 1-(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)	2.09	-1.01	-59.18	0	6	-1	74	287.343	3	↓ MOL2 SDF SMILES Flexibase

12398941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[2-butyl-4-(difluoromethyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[2-bu…

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	0.49	-58.37	0	6	-1	74	379.431	7	↓ MOL2 SDF SMILES Flexibase

12398942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[2-(2,2-difluoroethyl)-3,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[2-(2…

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	0.21	-62.22	0	6	-1	74	351.377	5	↓ MOL2 SDF SMILES Flexibase

12398943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[2-(2-methylpropyl)-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[2-(2…

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)	3.66	1.42	-52.44	0	6	-1	74	383.394	6	↓ MOL2 SDF SMILES Flexibase

12398944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-(2-butyl-3,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidineacetic acid, 1-(2-bu…

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)	3.75	-0.82	-59.18	0	6	-1	74	343.451	6	↓ MOL2 SDF SMILES Flexibase

12398945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[4-(d…

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	0.1	-56.42	0	6	-1	74	323.323	4	↓ MOL2 SDF SMILES Flexibase

12398946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[4-(difluoromethyl)-2-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[4-(d…

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)	2.55	0.15	-56.28	0	6	-1	74	337.35	5	↓ MOL2 SDF SMILES Flexibase

12398947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[2-propyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[2-pr…

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)	3.41	0.98	-52.73	0	6	-1	74	369.367	6	↓ MOL2 SDF SMILES Flexibase

12398948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[4-(difluoromethyl)-2-propyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[4-(d…

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)	3.06	0.23	-55.82	0	6	-1	74	351.377	6	↓ MOL2 SDF SMILES Flexibase

12398949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[2-(1-methylethyl)-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[2-(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)	3.27	1.07	-52.22	0	6	-1	74	369.367	5	↓ MOL2 SDF SMILES Flexibase

12398950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[4-(difluoromethyl)-2,3-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[4-(d…

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)	2.40	0.22	-59.04	0	6	-1	74	337.35	4	↓ MOL2 SDF SMILES Flexibase

12398951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-[4-methyl-2-(1-methylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidineacetic acid, 1-[4-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)	2.83	-0.8	-58.16	0	6	-1	74	315.397	4	↓ MOL2 SDF SMILES Flexibase

12398952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-(4-methyl-2-propyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidineacetic acid, 1-(4-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)	2.97	-0.89	-58.65	0	6	-1	74	315.397	5	↓ MOL2 SDF SMILES Flexibase

12398954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidineacetic acid, 1-(2-ethyl-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidineacetic acid, 1-(2-et…

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)	2.46	-0.96	-59.07	0	6	-1	74	301.37	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 99463
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 = 99463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=99463&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": "99463"        

    });
</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