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

19998237

Analogs

37837249
37838937
37838938

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(2S)-2-carbamoylpyrrolidin-1-yl]sulfonyl-2-thienyl]acetic 2-[5-[(2S)-2-carbamoylpyrrolidin…

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	0.56	-60.33	2	7	-1	121	317.368	5	↓ MOL2 SDF SMILES Flexibase

19998240

Analogs

37837249
37838937
37838938

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-2-thienyl]acetic 2-[5-[(2R)-2-carbamoylpyrrolidin…

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	1.2	-61.41	2	7	-1	121	317.368	5	↓ MOL2 SDF SMILES Flexibase

53496373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methoxy-2-(5-pyrrolidin-1-ylsulfonyl-2-thienyl)acetamide N-methoxy-2-(5-pyrrolidin-1-ylsu…

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	2.76	-21.21	1	6	0	76	304.393	5	↓ MOL2 SDF SMILES Flexibase

21534636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-5-pyrrolidin-1-ylsulfonyl-thiophene-2-carboxamide N-(2-methoxyethyl)-5-pyrrolidin-…

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)	1.02	0.84	-12.36	1	6	0	76	318.42	6	↓ MOL2 SDF SMILES Flexibase

21534639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-5-pyrrolidin-1-ylsulfonyl-thiophene-2-carboxamide N-(3-methoxypropyl)-5-pyrrolidin…

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)	1.29	1.6	-12.65	1	6	0	76	332.447	7	↓ MOL2 SDF SMILES Flexibase

21534641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-5-pyrrolidin-1-ylsulfonyl-thiophene-2-carboxamide N-(3-isopropoxypropyl)-5-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)	2.03	3.34	-12.43	1	6	0	76	360.501	8	↓ MOL2 SDF SMILES Flexibase

13269904

Analogs

37837250
37837374
37838939
37838940

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-carbamoylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic 5-[(2S)-2-carbamoylpyrrolidin-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)	0.38	-0.96	-62.81	2	7	-1	121	303.341	4	↓ MOL2 SDF SMILES Flexibase

13269905

Analogs

37837250
37837374
37838939
37838940

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic 5-[(2R)-2-carbamoylpyrrolidin-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)	0.38	-1.01	-62.28	2	7	-1	121	303.341	4	↓ MOL2 SDF SMILES Flexibase

57724343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-propyl-2-[[2-(5-pyrrolidin-1-ylsulfonyl-2-thienyl)acetyl]amino]propanamide (2R)-N-propyl-2-[[2-(5-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)	1.44	2.71	-17.79	2	7	0	96	387.527	8	↓ MOL2 SDF SMILES Flexibase

57724347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-propyl-2-[[2-(5-pyrrolidin-1-ylsulfonyl-2-thienyl)acetyl]amino]propanamide (2S)-N-propyl-2-[[2-(5-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)	1.44	2.71	-17.44	2	7	0	96	387.527	8	↓ MOL2 SDF SMILES Flexibase

57926828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(2R)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]sulfonyl-2-thienyl]methyl]acetamide N-[[5-[(2R)-2-(2,2-dimethylpropy…

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)	2.72	4.79	-12.94	1	5	0	66	358.529	6	↓ MOL2 SDF SMILES Flexibase

57926832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]sulfonyl-2-thienyl]methyl]acetamide N-[[5-[(2S)-2-(2,2-dimethylpropy…

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)	2.72	4.65	-13.15	1	5	0	66	358.529	6	↓ MOL2 SDF SMILES Flexibase

62924319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(2-thienylsulfonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(2-thienylsulfon…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	3.54	-47.59	0	5	-1	78	274.343	3	↓ MOL2 SDF SMILES Flexibase

62924320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(2-thienylsulfonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(2-thienylsulfon…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	3.56	-48.7	0	5	-1	78	274.343	3	↓ MOL2 SDF SMILES Flexibase

62924358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(5-methyl-2-thienyl)sulfonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(5-methyl-2-thi…

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	4.38	-49.27	0	5	-1	78	288.37	3	↓ MOL2 SDF SMILES Flexibase

62924359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(5-methyl-2-thienyl)sulfonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(5-methyl-2-thi…

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	4.41	-49.84	0	5	-1	78	288.37	3	↓ MOL2 SDF SMILES Flexibase

62924583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-bromo-2-thienyl)sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(5-bromo-2-thienyl)sulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	4.27	-44.22	0	5	-1	78	353.239	3	↓ MOL2 SDF SMILES Flexibase

62924584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-bromo-2-thienyl)sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(5-bromo-2-thienyl)sulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	4.29	-45.19	0	5	-1	78	353.239	3	↓ MOL2 SDF SMILES Flexibase

62924589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-chloro-2-thienyl)sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(5-chloro-2-thienyl)sulf…

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)	1.99	4.17	-44.22	0	5	-1	78	308.788	3	↓ MOL2 SDF SMILES Flexibase

62924590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-chloro-2-thienyl)sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(5-chloro-2-thienyl)sulf…

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)	1.99	4.19	-45.23	0	5	-1	78	308.788	3	↓ MOL2 SDF SMILES Flexibase

62925041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3-bromo-2-thienyl)sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3-bromo-2-thienyl)sulfo…

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)	1.93	4.12	-46.5	0	5	-1	78	353.239	3	↓ MOL2 SDF SMILES Flexibase

62925042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-bromo-2-thienyl)sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3-bromo-2-thienyl)sulfo…

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)	1.93	4.04	-48.91	0	5	-1	78	353.239	3	↓ MOL2 SDF SMILES Flexibase

62925043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-ethyl-2-thienyl)sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(5-ethyl-2-thienyl)sulfo…

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)	1.99	5.17	-48.89	0	5	-1	78	302.397	4	↓ MOL2 SDF SMILES Flexibase

62925044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-ethyl-2-thienyl)sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(5-ethyl-2-thienyl)sulfo…

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)	1.99	5.2	-49.37	0	5	-1	78	302.397	4	↓ MOL2 SDF SMILES Flexibase

62925187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(2-thienylsulfonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(2-thienylsulfony…

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	4.02	-46.74	0	5	-1	78	288.37	4	↓ MOL2 SDF SMILES Flexibase

62925188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(2-thienylsulfonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(2-thienylsulfony…

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	4.12	-52.93	0	5	-1	78	288.37	4	↓ MOL2 SDF SMILES Flexibase

62925225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(5-methyl-2-thienyl)sulfonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(5-methyl-2-thie…

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)	1.75	4.85	-46.99	0	5	-1	78	302.397	4	↓ MOL2 SDF SMILES Flexibase

62925226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(5-methyl-2-thienyl)sulfonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(5-methyl-2-thie…

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)	1.75	4.95	-52.76	0	5	-1	78	302.397	4	↓ MOL2 SDF SMILES Flexibase

62925409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-bromo-2-thienyl)sulfonyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(5-bromo-2-thienyl)sulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	4.76	-43.31	0	5	-1	78	367.266	4	↓ MOL2 SDF SMILES Flexibase

62925410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-bromo-2-thienyl)sulfonyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(5-bromo-2-thienyl)sulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	4.85	-49.02	0	5	-1	78	367.266	4	↓ MOL2 SDF SMILES Flexibase

62925415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-chloro-2-thienyl)sulfonyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(5-chloro-2-thienyl)sulf…

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)	2.33	4.66	-43.3	0	5	-1	78	322.815	4	↓ MOL2 SDF SMILES Flexibase

62925416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-chloro-2-thienyl)sulfonyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(5-chloro-2-thienyl)sulf…

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)	2.33	4.74	-49.08	0	5	-1	78	322.815	4	↓ MOL2 SDF SMILES Flexibase

62925780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3-bromo-2-thienyl)sulfonyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3-bromo-2-thienyl)sulfo…

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	4.6	-45.53	0	5	-1	78	367.266	4	↓ MOL2 SDF SMILES Flexibase

62925781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-bromo-2-thienyl)sulfonyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3-bromo-2-thienyl)sulfo…

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	4.7	-54.33	0	5	-1	78	367.266	4	↓ MOL2 SDF SMILES Flexibase

62925782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(5-ethyl-2-thienyl)sulfonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(5-ethyl-2-thien…

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)	2.32	5.74	-49.88	0	5	-1	78	316.424	5	↓ MOL2 SDF SMILES Flexibase

62925783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(5-ethyl-2-thienyl)sulfonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(5-ethyl-2-thien…

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)	2.32	5.74	-53.01	0	5	-1	78	316.424	5	↓ MOL2 SDF SMILES Flexibase

62925828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-(2-thienylsulfonyl)pyrrolidine-3-carboxylic (3S)-3-propyl-1-(2-thienylsulfon…

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)	2.08	4.79	-47.02	0	5	-1	78	302.397	5	↓ MOL2 SDF SMILES Flexibase

62925829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-(2-thienylsulfonyl)pyrrolidine-3-carboxylic (3R)-3-propyl-1-(2-thienylsulfon…

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)	2.08	4.88	-53.27	0	5	-1	78	302.397	5	↓ MOL2 SDF SMILES Flexibase

62925868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-methyl-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(5-methyl-2-thienyl)sulf…

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)	2.31	5.62	-47.3	0	5	-1	78	316.424	5	↓ MOL2 SDF SMILES Flexibase

62925869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-methyl-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(5-methyl-2-thienyl)sulf…

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)	2.31	5.71	-53.16	0	5	-1	78	316.424	5	↓ MOL2 SDF SMILES Flexibase

62926000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-bromo-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(5-bromo-2-thienyl)sulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	5.52	-43.61	0	5	-1	78	381.293	5	↓ MOL2 SDF SMILES Flexibase

62926001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-bromo-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(5-bromo-2-thienyl)sulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	5.61	-49.33	0	5	-1	78	381.293	5	↓ MOL2 SDF SMILES Flexibase

62926002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-chloro-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(5-chloro-2-thienyl)sulf…

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)	2.89	5.42	-43.55	0	5	-1	78	336.842	5	↓ MOL2 SDF SMILES Flexibase

62926003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-chloro-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(5-chloro-2-thienyl)sulf…

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)	2.89	5.51	-49.37	0	5	-1	78	336.842	5	↓ MOL2 SDF SMILES Flexibase

62926235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3-bromo-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(3-bromo-2-thienyl)sulfo…

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)	2.82	5.37	-45.83	0	5	-1	78	381.293	5	↓ MOL2 SDF SMILES Flexibase

62926236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-bromo-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(3-bromo-2-thienyl)sulfo…

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)	2.82	5.46	-54.66	0	5	-1	78	381.293	5	↓ MOL2 SDF SMILES Flexibase

62926239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5-ethyl-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(5-ethyl-2-thienyl)sulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	6.41	-46.76	0	5	-1	78	330.451	6	↓ MOL2 SDF SMILES Flexibase

62926240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5-ethyl-2-thienyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(5-ethyl-2-thienyl)sulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	6.5	-52.67	0	5	-1	78	330.451	6	↓ MOL2 SDF SMILES Flexibase

62965425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-amino-2-thienyl)sulfonyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(4-amino-2-thienyl)sulfo…

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)	0.76	1.54	-45.32	3	5	1	68	276.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	-0.86	-8.49	2	5	0	67	275.399	3	↓ MOL2 SDF SMILES Flexibase

62965426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-amino-2-thienyl)sulfonyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(4-amino-2-thienyl)sulfo…

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)	0.76	1.55	-45.23	3	5	1	68	276.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	-0.84	-8.44	2	5	0	67	275.399	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 58905
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 = 58905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=58905&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": "58905"        

    });
</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