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

36136241

Analogs

37826615
37826616

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-(piperidine-4-carbonyl)pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-(piperidine-…

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)	-0.83	3.75	-51.54	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase

36136242

Analogs

37826615
37826616

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-(piperidine-4-carbonyl)pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-(piperidine-…

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)	-0.83	4.63	-54.52	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase

53605420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pyrrolidin-1-yl-[1-[3-(2,2,2-trifluoroethoxy)propyl]-4-piperidyl]methanone pyrrolidin-1-yl-[1-[3-(2,2,2-tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	7.85	-49.12	1	4	1	34	323.379	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.63	-12.18	0	4	0	33	322.371	7	↓ MOL2 SDF SMILES Flexibase

13011956

Analogs

14984818
33359518
37826149
37826169
37826183

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]propan-1-one 2,2-dimethyl-1-[4-(pyrrolidine-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)	1.89	6.27	-16.44	0	4	0	41	266.385	2	↓ MOL2 SDF SMILES Flexibase

53919792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide N,N-dimethyl-4-(pyrrolidine-1-ca…

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)	0.38	5.24	-16.96	0	5	0	44	253.346	1	↓ MOL2 SDF SMILES Flexibase

36975805

Analogs

22219957

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-(1-acetylpiperidine-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)	-2.91	2.41	-64.55	1	7	-1	101	283.304	2	↓ MOL2 SDF SMILES Flexibase

36975807

Analogs

22219957

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-(1-acetylpiperidine-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)	-2.91	2.41	-66.38	1	7	-1	101	283.304	2	↓ MOL2 SDF SMILES Flexibase

36975809

Analogs

22219957

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-(1-acetylpiperidine-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)	-2.91	2.72	-66.66	1	7	-1	101	283.304	2	↓ MOL2 SDF SMILES Flexibase

36975811

Analogs

22219957

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-(1-acetylpiperidine-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)	-2.91	2.72	-65.22	1	7	-1	101	283.304	2	↓ MOL2 SDF SMILES Flexibase

2803449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(1-mesylisonipecotoyl)pyrrolidine-2-carboxylic-acid-methyl-ester (2R)-1-(1-mesylisonipecotoyl)pyr…

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)	0.09	-2.9	-19.68	0	7	0	83	318.395	4	↓ MOL2 SDF SMILES Flexibase

2803450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(1-mesylisonipecotoyl)pyrrolidine-2-carboxylic-acid-methyl-ester (2S)-1-(1-mesylisonipecotoyl)pyr…

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)	0.09	-3.04	-19.42	0	7	0	83	318.395	4	↓ MOL2 SDF SMILES Flexibase

62839698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide (2R)-1-(4-methylpiperidine-4-car…

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)	-0.20	1.08	-47.31	4	5	1	80	240.327	2	↓ MOL2 SDF SMILES Flexibase

62839699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide (2S)-1-(4-methylpiperidine-4-car…

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)	-0.20	1.63	-40.29	4	5	1	80	240.327	2	↓ MOL2 SDF SMILES Flexibase

62839897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-(4-methylpip…

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)	-0.59	4.29	-48.17	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase

62839898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-(4-methylpip…

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)	-0.59	4.78	-40.55	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase

62840549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	0.37	4.88	-45.81	2	5	1	63	255.338	3	↓ MOL2 SDF SMILES Flexibase

62840550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	0.37	5.14	-46.67	2	5	1	63	255.338	3	↓ MOL2 SDF SMILES Flexibase

62840860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-4-piperidyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone (4-methyl-4-piperidyl)-[(2R)-2-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)	0.85	4.37	-41.41	2	3	1	37	211.329	1	↓ MOL2 SDF SMILES Flexibase

62840861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-4-piperidyl)-[(2S)-2-methylpyrrolidin-1-yl]methanone (4-methyl-4-piperidyl)-[(2S)-2-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)	0.85	4.35	-41.03	2	3	1	37	211.329	1	↓ MOL2 SDF SMILES Flexibase

62840862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-ethylpyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(2R)-2-ethylpyrrolidin-1-yl]-(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)	1.38	5.07	-40.26	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase

62840863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethylpyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(2S)-2-ethylpyrrolidin-1-yl]-(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)	1.38	5.07	-37.71	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase

62840938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(4-methylpiperidine-4-car…

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	4.54	-79.06	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase

62840939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(4-methylpiperidine-4-car…

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	4.86	-79.07	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase

62840941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-(4-methylpip…

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)	-2.62	1.16	-82.17	3	6	0	97	256.302	2	↓ MOL2 SDF SMILES Flexibase

62840942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-(4-methylpip…

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)	-2.62	1.16	-81.01	3	6	0	97	256.302	2	↓ MOL2 SDF SMILES Flexibase

62840943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-(4-methylpip…

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)	-2.62	1.47	-80.63	3	6	0	97	256.302	2	↓ MOL2 SDF SMILES Flexibase

62840944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-(4-methylpip…

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)	-2.62	1.48	-82.42	3	6	0	97	256.302	2	↓ MOL2 SDF SMILES Flexibase

62840994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methoxy-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2R,4R)-4-methoxy-1-(4-methylpip…

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)	-2.00	3.52	-80.45	2	6	0	86	270.329	3	↓ MOL2 SDF SMILES Flexibase

62840995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methoxy-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2R,4S)-4-methoxy-1-(4-methylpip…

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)	-2.00	3.52	-78.18	2	6	0	86	270.329	3	↓ MOL2 SDF SMILES Flexibase

62840996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methoxy-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2S,4R)-4-methoxy-1-(4-methylpip…

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)	-2.00	3.92	-65.74	2	6	0	86	270.329	3	↓ MOL2 SDF SMILES Flexibase

62840997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methoxy-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic (2S,4S)-4-methoxy-1-(4-methylpip…

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)	-2.00	3.83	-80.72	2	6	0	86	270.329	3	↓ MOL2 SDF SMILES Flexibase

62841083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-4-piperidyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone (4-methyl-4-piperidyl)-[(3R)-3-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)	0.99	4.32	-39.65	2	3	1	37	211.329	1	↓ MOL2 SDF SMILES Flexibase

62841084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-4-piperidyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone (4-methyl-4-piperidyl)-[(3S)-3-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)	0.99	4.3	-39.42	2	3	1	37	211.329	1	↓ MOL2 SDF SMILES Flexibase

62841237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(4-methylpiperidine-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(4-methylpiperidine-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)	0.02	5.94	-73.16	2	5	0	77	254.33	3	↓ MOL2 SDF SMILES Flexibase

62841238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(4-methylpiperidine-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(4-methylpiperidine-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)	0.02	6.06	-71.4	2	5	0	77	254.33	3	↓ MOL2 SDF SMILES Flexibase

62841247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(2R)-2-(hydroxymethyl)pyrrolidi…

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)	-0.13	1.19	-40.01	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase

62841248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(2S)-2-(hydroxymethyl)pyrrolidi…

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)	-0.13	1.17	-39.94	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase

62841493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(2R)-2-(3-hydroxypropyl)pyrroli…

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)	0.41	2.36	-39.12	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

62841494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(2S)-2-(3-hydroxypropyl)pyrroli…

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)	0.41	2.2	-42.82	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

62841558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(2R)-2-(dimethylaminomethyl)pyr…

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)	0.54	5.68	-81.45	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

62841559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(dimethylaminomethyl)pyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(2S)-2-(dimethylaminomethyl)pyr…

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)	0.54	5.37	-88.06	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

62841565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(3S)-3-hydroxypyrrolidin-1-yl]-…

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)	-0.40	0.29	-41.93	3	4	1	57	213.301	1	↓ MOL2 SDF SMILES Flexibase

62841566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-hydroxypyrrolidin-1-yl]-(4-methyl-4-piperidyl)methanone [(3R)-3-hydroxypyrrolidin-1-yl]-…

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)	-0.40	0.31	-42.15	3	4	1	57	213.301	1	↓ MOL2 SDF SMILES Flexibase

62841591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic (3S)-1-(4-methylpiperidine-4-car…

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	4.2	-70.74	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase

62841592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic (3R)-1-(4-methylpiperidine-4-car…

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	4.21	-71.75	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase

62847474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-propyl-4-piperidyl)-pyrrolidin-1-yl-methanone (4-propyl-4-piperidyl)-pyrrolidi…

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)	1.41	4.93	-40.75	2	3	1	37	225.356	3	↓ MOL2 SDF SMILES Flexibase

62847948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-ethylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide (2R)-1-(4-ethylpiperidine-4-carb…

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)	0.13	1.98	-48.36	4	5	1	80	254.354	3	↓ MOL2 SDF SMILES Flexibase

62847949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-ethylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide (2S)-1-(4-ethylpiperidine-4-carb…

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)	0.13	1.78	-39.63	4	5	1	80	254.354	3	↓ MOL2 SDF SMILES Flexibase

62847950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-propylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide (2R)-1-(4-propylpiperidine-4-car…

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)	0.69	2.78	-42.38	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

62847951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-propylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide (2S)-1-(4-propylpiperidine-4-car…

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)	0.69	2.56	-49.81	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8640
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 = 8640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8640&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": "8640"        

    });
</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