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

50906129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-piperidyl]-1-(4-propyl-1-piperidyl)propan-1-one 3-[(3S)-3-piperidyl]-1-(4-propyl…

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)	2.81	8.03	-42.8	2	3	1	37	267.437	5	↓ MOL2 SDF SMILES Flexibase

50906131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-piperidyl]-1-(4-propyl-1-piperidyl)propan-1-one 3-[(3R)-3-piperidyl]-1-(4-propyl…

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)	2.81	8.04	-42.8	2	3	1	37	267.437	5	↓ MOL2 SDF SMILES Flexibase

36756972

Analogs

19780630
32732165
32732168

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-hydroxy-1-piperidyl)-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(4-hydroxy-1-piperidyl)-3-[(3R…

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)	-0.56	2.66	-50.39	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

36756973

Analogs

19780630
32732165
32732168

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-hydroxy-1-piperidyl)-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(4-hydroxy-1-piperidyl)-3-[(3S…

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)	-0.56	2.67	-49.7	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

36756976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanoyl]piperidine-3-carboxamide (3S)-1-[3-[(3R)-3,4,5,6-tetrahyd…

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)	-0.08	2.63	-58.34	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

36756977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanoyl]piperidine-3-carboxamide (3S)-1-[3-[(3S)-3,4,5,6-tetrahyd…

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)	-0.08	2.62	-57	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

36756978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanoyl]piperidine-3-carboxamide (3R)-1-[3-[(3R)-3,4,5,6-tetrahyd…

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)	-0.08	2.64	-56.98	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

36756979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanoyl]piperidine-3-carboxamide (3R)-1-[3-[(3S)-3,4,5,6-tetrahyd…

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)	-0.08	2.65	-58.31	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

36757116

Analogs

37810415
37819053
43588335
43588336
43589190

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanoyl]piperidine-4-carboxamide 1-[3-[(3R)-3,4,5,6-tetrahydro-2H…

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)	-0.08	2.66	-53.44	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

36757117

Analogs

37810415
37819053
43588335
43588336
43589190

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propanoyl]piperidine-4-carboxamide 1-[3-[(3S)-3,4,5,6-tetrahydro-2H…

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)	-0.08	2.67	-51.88	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

36757230

Analogs

43588358
36170100
36170101
36170102

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,5R)-3,5-dimethyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3S,5R)-3,5-dimethyl-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)	2.04	7.2	-42.66	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

36757232

Analogs

43588358
36170100
36170101
36170102

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,5S)-3,5-dimethyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3S,5S)-3,5-dimethyl-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)	2.04	7.44	-42.81	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

36757233

Analogs

43588358
5217425
1732450

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,5R)-3,5-dimethyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3R,5R)-3,5-dimethyl-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)	2.04	7.44	-42.39	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

36757267

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6R)-2,6-dimethyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S,6R)-2,6-dimethyl-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)	1.98	6.81	-42.23	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

36757269

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6S)-2,6-dimethyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S,6S)-2,6-dimethyl-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)	1.98	7.19	-41.29	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

36757271

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,6R)-2,6-dimethyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R,6R)-2,6-dimethyl-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)	1.98	7.22	-41.29	2	3	1	37	253.41	3	↓ MOL2 SDF SMILES Flexibase

36757273

Analogs

37861451
37861452
37861655
37861656
37861937

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(2-hydroxyethyl)-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S)-2-(2-hydroxyethyl)-1-pip…

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)	0.95	3.9	-44.43	3	4	1	57	269.409	5	↓ MOL2 SDF SMILES Flexibase

36757274

Analogs

37861451
37861452
37861655
37861656
37861937

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(2-hydroxyethyl)-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R)-2-(2-hydroxyethyl)-1-pip…

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)	0.95	3.91	-44.51	3	4	1	57	269.409	5	↓ MOL2 SDF SMILES Flexibase

36757275

Analogs

37861451
37861452
37861655
37861656
37861937

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(2-hydroxyethyl)-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S)-2-(2-hydroxyethyl)-1-pip…

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)	0.95	3.91	-44.36	3	4	1	57	269.409	5	↓ MOL2 SDF SMILES Flexibase

36757277

Analogs

37861451
37861452
37861655
37861656
37861937

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(2-hydroxyethyl)-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R)-2-(2-hydroxyethyl)-1-pip…

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)	0.95	3.92	-44.5	3	4	1	57	269.409	5	↓ MOL2 SDF SMILES Flexibase

36757283

Analogs

43589074
43589075
43589306
43589307
5412822

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methyl-1-piperidyl)-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(4-methyl-1-piperidyl)-3-[(3S)…

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)	1.56	6.62	-42.81	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757284

Analogs

43589074
43589075
43589306
43589307

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methyl-1-piperidyl)-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(4-methyl-1-piperidyl)-3-[(3R)…

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)	1.56	6.63	-42.91	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757308

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-methyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R)-2-methyl-1-piperidyl]-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)	1.65	6.66	-41.67	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757309

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-methyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S)-2-methyl-1-piperidyl]-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)	1.65	6.64	-41.6	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757310

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-methyl-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R)-2-methyl-1-piperidyl]-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)	1.65	6.65	-41.61	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757311

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-methyl-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S)-2-methyl-1-piperidyl]-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)	1.65	6.63	-41.66	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757339

Analogs

43588358
5217425
1732450

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-methyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3R)-3-methyl-1-piperidyl]-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)	1.56	6.61	-42.87	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757340

Analogs

43588358
5217425
1732450

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-methyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3S)-3-methyl-1-piperidyl]-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)	1.56	6.62	-42.94	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757341

Analogs

5217425
1732450

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-methyl-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3R)-3-methyl-1-piperidyl]-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)	1.56	6.62	-42.93	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757342

Analogs

5217425
1732450

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-methyl-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3S)-3-methyl-1-piperidyl]-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)	1.56	6.61	-42.87	2	3	1	37	239.383	3	↓ MOL2 SDF SMILES Flexibase

36757353

Analogs

43589260
43589262
5217425
1732450

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-piperidyl)-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(1-piperidyl)-3-[(3S)-3,4,5,6-…

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	6.03	-42.87	2	3	1	37	225.356	3	↓ MOL2 SDF SMILES Flexibase

36757354

Analogs

43589260
43589262
5217425
1732450

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-piperidyl)-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(1-piperidyl)-3-[(3R)-3,4,5,6-…

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	6.04	-42.91	2	3	1	37	225.356	3	↓ MOL2 SDF SMILES Flexibase

36757415

Analogs

44659983
44659985
5412822
5414206
36351367

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(hydroxymethyl)-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[4-(hydroxymethyl)-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)	0.55	3.3	-51.83	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

36757416

Analogs

44659983
44659985
5412822
5414206
36351367

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(hydroxymethyl)-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[4-(hydroxymethyl)-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)	0.55	3.29	-51.52	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

36757431

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-ethyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R)-2-ethyl-1-piperidyl]-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)	2.19	7.24	-41.45	2	3	1	37	253.41	4	↓ MOL2 SDF SMILES Flexibase

36757432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-ethyl-1-piperidyl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S)-2-ethyl-1-piperidyl]-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)	2.19	7.25	-41.38	2	3	1	37	253.41	4	↓ MOL2 SDF SMILES Flexibase

36757433

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-ethyl-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R)-2-ethyl-1-piperidyl]-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)	2.19	7.23	-41.54	2	3	1	37	253.41	4	↓ MOL2 SDF SMILES Flexibase

36757434

Analogs

12372918
12372919

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-ethyl-1-piperidyl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S)-2-ethyl-1-piperidyl]-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)	2.19	7.24	-41.51	2	3	1	37	253.41	4	↓ MOL2 SDF SMILES Flexibase

36757477

Analogs

37814348
44892111

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxy-1-piperidyl)-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(4-methoxy-1-piperidyl)-3-[(3S…

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)	0.05	5.03	-44.52	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase

36757478

Analogs

37814348
44892111

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxy-1-piperidyl)-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(4-methoxy-1-piperidyl)-3-[(3R…

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)	0.05	5.02	-44.31	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase

62842841

Analogs

43590647
43590648

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[3-[(3S)-3-piperidyl]propanoyl]piperidine-4-carboxylic 4-methyl-1-[3-[(3S)-3-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)	0.68	6.84	-77.76	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase

62842842

Analogs

43590647
43590648

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[3-[(3R)-3-piperidyl]propanoyl]piperidine-4-carboxylic 4-methyl-1-[3-[(3R)-3-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)	0.68	6.83	-77.34	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase

62845340

Analogs

43590647
43590648

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[3-[(3S)-3-piperidyl]propanoyl]piperidine-4-carboxylic 4-ethyl-1-[3-[(3S)-3-piperidyl]p…

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)	1.01	7.32	-76.8	2	5	0	77	296.411	5	↓ MOL2 SDF SMILES Flexibase

62845341

Analogs

43590647
43590648

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[3-[(3R)-3-piperidyl]propanoyl]piperidine-4-carboxylic 4-ethyl-1-[3-[(3R)-3-piperidyl]p…

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)	1.01	7.31	-75.61	2	5	0	77	296.411	5	↓ MOL2 SDF SMILES Flexibase

62870349

Analogs

43590655
43590656
43590657
43590659

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[3-[(3S)-3-piperidyl]propanoyl]piperidine-3-carboxylic (3S)-3-methyl-1-[3-[(3S)-3-piper…

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)	0.68	7.27	-82.81	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase

62870350

Analogs

43590655
43590656
43590657
43590659

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[3-[(3S)-3-piperidyl]propanoyl]piperidine-3-carboxylic (3R)-3-methyl-1-[3-[(3S)-3-piper…

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)	0.68	7.23	-82.87	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase

62870351

Analogs

43590655
43590656
43590657
43590659

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[3-[(3R)-3-piperidyl]propanoyl]piperidine-3-carboxylic (3S)-3-methyl-1-[3-[(3R)-3-piper…

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)	0.68	7.26	-82.72	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase

62870352

Analogs

43590655
43590656
43590657
43590659

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[3-[(3R)-3-piperidyl]propanoyl]piperidine-3-carboxylic (3R)-3-methyl-1-[3-[(3R)-3-piper…

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)	0.68	7.24	-82.87	2	5	0	77	282.384	4	↓ MOL2 SDF SMILES Flexibase

62870748

Analogs

43590655
43590656
43590657
43590659

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[3-[(3S)-3-piperidyl]propanoyl]piperidine-3-carboxylic (3S)-3-ethyl-1-[3-[(3S)-3-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)	1.01	7.78	-82.07	2	5	0	77	296.411	5	↓ MOL2 SDF SMILES Flexibase

62870749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[3-[(3S)-3-piperidyl]propanoyl]piperidine-3-carboxylic (3R)-3-ethyl-1-[3-[(3S)-3-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)	1.01	7.7	-82.14	2	5	0	77	296.411	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16623
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 = 16623 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16623&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": "16623"        

    });
</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