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

11812870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(3R)-3-acetyl-1-piperidyl]-2-oxo-ethyl]-3-(2-chlorophenyl)-1-(2-dimethylaminoethyl)pyrrol (3S)-3-[2-[(3R)-3-acetyl-1-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)	1.38	2.38	-44.93	1	7	1	79	448.971	7	↓ MOL2 SDF SMILES Flexibase

11812871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(3R)-3-acetyl-1-piperidyl]-2-oxo-ethyl]-3-(2-chlorophenyl)-1-(2-dimethylaminoethyl)pyrrol (3R)-3-[2-[(3R)-3-acetyl-1-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)	1.38	2.36	-43.34	1	7	1	79	448.971	7	↓ MOL2 SDF SMILES Flexibase

11812873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(3S)-3-acetyl-1-piperidyl]-2-oxo-ethyl]-3-(2-chlorophenyl)-1-(2-dimethylaminoethyl)pyrrol (3S)-3-[2-[(3S)-3-acetyl-1-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)	1.38	2.73	-46.97	1	7	1	79	448.971	7	↓ MOL2 SDF SMILES Flexibase

11812875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(3S)-3-acetyl-1-piperidyl]-2-oxo-ethyl]-3-(2-chlorophenyl)-1-(2-dimethylaminoethyl)pyrrol (3R)-3-[2-[(3S)-3-acetyl-1-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)	1.38	2.68	-48.32	1	7	1	79	448.971	7	↓ MOL2 SDF SMILES Flexibase

11815289

Analogs

11815290
11815291
11815292

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(2R)-2-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(2-methoxyphenyl)-1-methyl-pyrrolidine (3R)-3-[2-[(2R)-2-(hydroxymethyl…

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	-0.45	-13.03	1	7	0	87	374.437	5	↓ MOL2 SDF SMILES Flexibase

11815290

Analogs

11815291
11815292
11815289

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(2R)-2-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(2-methoxyphenyl)-1-methyl-pyrrolidine (3S)-3-[2-[(2R)-2-(hydroxymethyl…

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	-0.46	-14.47	1	7	0	87	374.437	5	↓ MOL2 SDF SMILES Flexibase

11815291

Analogs

11815292
11815289
11815290

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(2S)-2-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(2-methoxyphenyl)-1-methyl-pyrrolidine (3R)-3-[2-[(2S)-2-(hydroxymethyl…

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	-0.5	-13.69	1	7	0	87	374.437	5	↓ MOL2 SDF SMILES Flexibase

11815292

Analogs

11815289
11815290

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(2S)-2-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(2-methoxyphenyl)-1-methyl-pyrrolidine (3S)-3-[2-[(2S)-2-(hydroxymethyl…

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	-0.37	-12.55	1	7	0	87	374.437	5	↓ MOL2 SDF SMILES Flexibase

11816043

Analogs

11816044
14888031
14888034
11788855
11788856

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[2-oxo-2-(1-piperidyl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[2-oxo-2-(1-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)	2.56	3.6	-16.16	0	5	0	58	396.409	5	↓ MOL2 SDF SMILES Flexibase

11816044

Analogs

14888031
14888034
11816043
11788855

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-ethyl-3-[2-oxo-2-(1-piperidyl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (3R)-1-ethyl-3-[2-oxo-2-(1-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)	2.56	3.62	-16.82	0	5	0	58	396.409	5	↓ MOL2 SDF SMILES Flexibase

11840017

Analogs

11840018
11840021
11840023
12164389
12164395

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[2-[(2R)-2-(methoxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-[3-(trifluoromethyl)phenyl]pyr (3S)-1-ethyl-3-[2-[(2R)-2-(metho…

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	3.62	-14.83	0	6	0	67	440.462	7	↓ MOL2 SDF SMILES Flexibase

11840018

Analogs

11840021
11840023
12164389
12164395
12164402

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-ethyl-3-[2-[(2R)-2-(methoxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-[3-(trifluoromethyl)phenyl]pyr (3R)-1-ethyl-3-[2-[(2R)-2-(metho…

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	3.6	-13.29	0	6	0	67	440.462	7	↓ MOL2 SDF SMILES Flexibase

11840021

Analogs

11840023
12164389
12164395
12164402
12164409

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[2-[(2S)-2-(methoxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-[3-(trifluoromethyl)phenyl]pyr (3S)-1-ethyl-3-[2-[(2S)-2-(metho…

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	3.54	-13.47	0	6	0	67	440.462	7	↓ MOL2 SDF SMILES Flexibase

11840023

Analogs

12164389
12164395
12164402
12164409
11840017

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-ethyl-3-[2-[(2S)-2-(methoxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-[3-(trifluoromethyl)phenyl]pyr (3R)-1-ethyl-3-[2-[(2S)-2-(metho…

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	3.51	-14.58	0	6	0	67	440.462	7	↓ MOL2 SDF SMILES Flexibase

11973421

Analogs

11973426
11973433
11973443

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(3R)-3-acetyl-1-piperidyl]-2-oxo-ethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine- (3S)-3-[2-[(3R)-3-acetyl-1-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)	0.82	1.88	-21.34	0	7	0	84	418.465	7	↓ MOL2 SDF SMILES Flexibase

11973426

Analogs

11973433
11973443
11973421

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(3R)-3-acetyl-1-piperidyl]-2-oxo-ethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine- (3R)-3-[2-[(3R)-3-acetyl-1-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)	0.82	1.92	-24.19	0	7	0	84	418.465	7	↓ MOL2 SDF SMILES Flexibase

11973433

Analogs

11973443
11973421

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(3S)-3-acetyl-1-piperidyl]-2-oxo-ethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine- (3S)-3-[2-[(3S)-3-acetyl-1-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)	0.82	1.93	-23.4	0	7	0	84	418.465	7	↓ MOL2 SDF SMILES Flexibase

11973443

Analogs

11973421

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(3S)-3-acetyl-1-piperidyl]-2-oxo-ethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine- (3R)-3-[2-[(3S)-3-acetyl-1-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)	0.82	1.92	-20.54	0	7	0	84	418.465	7	↓ MOL2 SDF SMILES Flexibase

11974258

Analogs

11974264
11974272
11974279

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(2R)-2-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(3-methoxyphenyl)-1-methyl-pyrrolidine (3R)-3-[2-[(2R)-2-(hydroxymethyl…

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)	0.70	-0.81	-14.29	1	7	0	87	374.437	5	↓ MOL2 SDF SMILES Flexibase

11974264

Analogs

11974272
11974279
11974258

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(2R)-2-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(3-methoxyphenyl)-1-methyl-pyrrolidine (3S)-3-[2-[(2R)-2-(hydroxymethyl…

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)	0.70	-0.81	-15.8	1	7	0	87	374.437	5	↓ MOL2 SDF SMILES Flexibase

11974272

Analogs

11974279
11974258
11974264

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(2S)-2-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(3-methoxyphenyl)-1-methyl-pyrrolidine (3R)-3-[2-[(2S)-2-(hydroxymethyl…

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)	0.70	-0.9	-15.03	1	7	0	87	374.437	5	↓ MOL2 SDF SMILES Flexibase

11974279

Analogs

11974258
11974264

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(2S)-2-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(3-methoxyphenyl)-1-methyl-pyrrolidine (3S)-3-[2-[(2S)-2-(hydroxymethyl…

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)	0.70	-0.72	-13.85	1	7	0	87	374.437	5	↓ MOL2 SDF SMILES Flexibase

12000650

Analogs

12000659
12000662
12000668

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine (3S)-3-[2-[(2R)-2-ethyl-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)	2.44	1.45	-15.17	0	7	0	76	430.545	9	↓ MOL2 SDF SMILES Flexibase

12000659

Analogs

12000662
12000668
12000650

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine (3S)-3-[2-[(2S)-2-ethyl-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)	2.44	1.47	-15.64	0	7	0	76	430.545	9	↓ MOL2 SDF SMILES Flexibase

12000662

Analogs

12000668
12000650
12000659

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine (3R)-3-[2-[(2R)-2-ethyl-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)	2.44	1.45	-15.62	0	7	0	76	430.545	9	↓ MOL2 SDF SMILES Flexibase

12000668

Analogs

12000650
12000659

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine (3R)-3-[2-[(2S)-2-ethyl-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)	2.44	1.49	-15.3	0	7	0	76	430.545	9	↓ MOL2 SDF SMILES Flexibase

12021809

Analogs

12021813
12021816
12021822

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3-fluorophenyl)-3-[2-[(2R)-2-(2-hydroxyethyl)-1-piperidyl]-2-oxo-ethyl]-1-methyl-pyrrolidine (3S)-3-(3-fluorophenyl)-3-[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)	1.08	-0.73	-19.66	1	6	0	78	376.428	5	↓ MOL2 SDF SMILES Flexibase

12021813

Analogs

12021816
12021822
12021809

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3-fluorophenyl)-3-[2-[(2R)-2-(2-hydroxyethyl)-1-piperidyl]-2-oxo-ethyl]-1-methyl-pyrrolidine (3R)-3-(3-fluorophenyl)-3-[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)	1.08	-0.74	-18.93	1	6	0	78	376.428	5	↓ MOL2 SDF SMILES Flexibase

12021816

Analogs

12021822
12021809
12021813

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(2-hydroxyethyl)-1-piperidyl]-2-oxo-ethyl]-1-methyl-pyrrolidine (3S)-3-(3-fluorophenyl)-3-[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)	1.08	-0.6	-23.93	1	6	0	78	376.428	5	↓ MOL2 SDF SMILES Flexibase

12021822

Analogs

12021809
12021813

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(2-hydroxyethyl)-1-piperidyl]-2-oxo-ethyl]-1-methyl-pyrrolidine (3R)-3-(3-fluorophenyl)-3-[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)	1.08	-0.76	-18.44	1	6	0	78	376.428	5	↓ MOL2 SDF SMILES Flexibase

12036491

Analogs

12036495
12036497
12036499

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(3-methylbutanoyl)-1-piperidyl]-2-oxo-ethy (3S)-3-(2-methoxyphenyl)-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)	2.26	2.21	-20.51	0	8	0	93	486.609	11	↓ MOL2 SDF SMILES Flexibase

12036495

Analogs

12036497
12036499
12036491

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(3-methylbutanoyl)-1-piperidyl]-2-oxo-ethy (3R)-3-(2-methoxyphenyl)-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)	2.26	2.29	-22.15	0	8	0	93	486.609	11	↓ MOL2 SDF SMILES Flexibase

12036497

Analogs

12036499
12036491
12036495

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-[(3S)-3-(3-methylbutanoyl)-1-piperidyl]-2-oxo-ethy (3S)-3-(2-methoxyphenyl)-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)	2.26	2.24	-21.42	0	8	0	93	486.609	11	↓ MOL2 SDF SMILES Flexibase

12036499

Analogs

12036491
12036495

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-[(3S)-3-(3-methylbutanoyl)-1-piperidyl]-2-oxo-ethy (3R)-3-(2-methoxyphenyl)-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)	2.26	2.26	-19.54	0	8	0	93	486.609	11	↓ MOL2 SDF SMILES Flexibase

12036981

Analogs

12036985
12036987
12036991

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(3S)-1-(2-dimethylaminoethyl)-3-(3-fluorophenyl)-2,5-dioxo-pyrrolidin-3-yl]acetyl]-N,N-di (3R)-1-[2-[(3S)-1-(2-dimethylami…

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)	1.45	3.22	-50.75	1	8	1	82	489.612	9	↓ MOL2 SDF SMILES Flexibase

12036985

Analogs

12036987
12036991
12036981

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(3S)-1-(2-dimethylaminoethyl)-3-(3-fluorophenyl)-2,5-dioxo-pyrrolidin-3-yl]acetyl]-N,N-di (3S)-1-[2-[(3S)-1-(2-dimethylami…

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)	1.45	3.15	-53.45	1	8	1	82	489.612	9	↓ MOL2 SDF SMILES Flexibase

12036987

Analogs

12036991
12036981
12036985

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(3R)-1-(2-dimethylaminoethyl)-3-(3-fluorophenyl)-2,5-dioxo-pyrrolidin-3-yl]acetyl]-N,N-di (3R)-1-[2-[(3R)-1-(2-dimethylami…

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)	1.45	3.15	-50.17	1	8	1	82	489.612	9	↓ MOL2 SDF SMILES Flexibase

12036991

Analogs

12036981
12036985

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(3R)-1-(2-dimethylaminoethyl)-3-(3-fluorophenyl)-2,5-dioxo-pyrrolidin-3-yl]acetyl]-N,N-di (3S)-1-[2-[(3R)-1-(2-dimethylami…

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)	1.45	3.16	-55.03	1	8	1	82	489.612	9	↓ MOL2 SDF SMILES Flexibase

12038379

Analogs

12038381
12122375
12122382
12122387
12122393

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3-fluorophenyl)-1-methyl-3-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]pyrrolidine-2,5-dione (3S)-3-(3-fluorophenyl)-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)	1.69	2.27	-16.72	0	5	0	58	346.402	3	↓ MOL2 SDF SMILES Flexibase

12038381

Analogs

12122375
12122382
12122387
12122393
33824609

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3-fluorophenyl)-1-methyl-3-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]pyrrolidine-2,5-dione (3R)-3-(3-fluorophenyl)-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)	1.69	2.28	-16.04	0	5	0	58	346.402	3	↓ MOL2 SDF SMILES Flexibase

12039921

Analogs

12039924
12039931
12039934

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2-methoxyethyl)-3-[2-[(2R)-2-(methoxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(3-methoxyphenyl)py (3S)-1-(2-methoxyethyl)-3-[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)	1.30	0.86	-16.27	0	8	0	85	432.517	9	↓ MOL2 SDF SMILES Flexibase

12039924

Analogs

12039931
12039934
12039921

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-methoxyethyl)-3-[2-[(2R)-2-(methoxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(3-methoxyphenyl)py (3R)-1-(2-methoxyethyl)-3-[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)	1.30	0.79	-15.56	0	8	0	85	432.517	9	↓ MOL2 SDF SMILES Flexibase

12039931

Analogs

12039934
12039921
12039924

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2-methoxyethyl)-3-[2-[(2S)-2-(methoxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(3-methoxyphenyl)py (3S)-1-(2-methoxyethyl)-3-[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)	1.30	0.74	-15.11	0	8	0	85	432.517	9	↓ MOL2 SDF SMILES Flexibase

12039934

Analogs

12039921
12039924

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-methoxyethyl)-3-[2-[(2S)-2-(methoxymethyl)-1-piperidyl]-2-oxo-ethyl]-3-(3-methoxyphenyl)py (3R)-1-(2-methoxyethyl)-3-[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)	1.30	0.75	-16.2	0	8	0	85	432.517	9	↓ MOL2 SDF SMILES Flexibase

12210547

Analogs

12210552
12040048
12040051

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]pyrrolidine-2,5- (3S)-1-(2-methoxyethyl)-3-(3-met…

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	1.2	-18.13	0	7	0	76	402.491	7	↓ MOL2 SDF SMILES Flexibase

12210552

Analogs

12040048
12040051

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]pyrrolidine-2,5- (3R)-1-(2-methoxyethyl)-3-(3-met…

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	1.18	-18.3	0	7	0	76	402.491	7	↓ MOL2 SDF SMILES Flexibase

12217790

Analogs

12217791
12217792
12217793

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)	1.52	2.5	-22.07	0	8	0	93	448.491	9	↓ MOL2 SDF SMILES Flexibase

12217791

Analogs

12217792
12217793
12217790

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)	1.52	2.54	-23.56	0	8	0	93	448.491	9	↓ MOL2 SDF SMILES Flexibase

12217792

Analogs

12217793
12217790
12217791

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)	1.52	2.5	-23.78	0	8	0	93	448.491	9	↓ MOL2 SDF SMILES Flexibase

12217793

Analogs

12217790
12217791

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)	1.52	2.52	-21.65	0	8	0	93	448.491	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46035
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 = 46035 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46035&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": "46035"        

    });
</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