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

61703895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxo-ethyl]-5-methyl-thiophene-2-carboxamide N-[2-[(3S)-3-hydroxypyrrolidin-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)	0.09	0.89	-11.35	2	5	0	70	268.338	3	↓ MOL2 SDF SMILES Flexibase

61703896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxo-ethyl]-5-methyl-thiophene-2-carboxamide N-[2-[(3R)-3-hydroxypyrrolidin-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)	0.09	0.87	-12.02	2	5	0	70	268.338	3	↓ MOL2 SDF SMILES Flexibase

61703897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxo-ethyl]thiophene-2-carboxamide N-[2-[(3S)-3-hydroxypyrrolidin-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)	-0.13	0.07	-11.39	2	5	0	70	254.311	3	↓ MOL2 SDF SMILES Flexibase

61703898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxo-ethyl]thiophene-2-carboxamide N-[2-[(3R)-3-hydroxypyrrolidin-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)	-0.13	0.05	-11.97	2	5	0	70	254.311	3	↓ MOL2 SDF SMILES Flexibase

61703931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]thiophene-2-carboxamide N-[(1S)-2-[(3S)-3-hydroxypyrroli…

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	0.69	-11.05	2	5	0	70	268.338	3	↓ MOL2 SDF SMILES Flexibase

61703932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]thiophene-2-carboxamide N-[(1R)-2-[(3S)-3-hydroxypyrroli…

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	0.72	-10.79	2	5	0	70	268.338	3	↓ MOL2 SDF SMILES Flexibase

61703933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]thiophene-2-carboxamide N-[(1S)-2-[(3R)-3-hydroxypyrroli…

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	0.68	-11.53	2	5	0	70	268.338	3	↓ MOL2 SDF SMILES Flexibase

61703934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]thiophene-2-carboxamide N-[(1R)-2-[(3R)-3-hydroxypyrroli…

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	0.6	-12.5	2	5	0	70	268.338	3	↓ MOL2 SDF SMILES Flexibase

36974196

Analogs

5633007
5633112

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic (2R)-1-[2-[methyl(thiophene-2-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)	-1.19	6.26	-75.94	0	6	-1	81	295.34	4	↓ MOL2 SDF SMILES Flexibase

36974199

Analogs

5633007
5633112

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic (2S)-1-[2-[methyl(thiophene-2-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)	-1.19	6.35	-65.14	0	6	-1	81	295.34	4	↓ MOL2 SDF SMILES Flexibase

36974262

Analogs

5633007
5633112

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxylic (2R)-1-[2-(thiophene-2-carbonyla…

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	4.29	-57.9	1	6	-1	90	281.313	4	↓ MOL2 SDF SMILES Flexibase

36974264

Analogs

5633007
5633112

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxylic (2S)-1-[2-(thiophene-2-carbonyla…

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	4.39	-57.23	1	6	-1	90	281.313	4	↓ MOL2 SDF SMILES Flexibase

36976132

Analogs

30848390
30848396

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-[2-[(5-methy…

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)	-2.13	1.89	-58.43	2	7	-1	110	311.339	4	↓ MOL2 SDF SMILES Flexibase

36976134

Analogs

30848390
30848396

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-[2-[(5-methy…

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)	-2.13	1.89	-59.18	2	7	-1	110	311.339	4	↓ MOL2 SDF SMILES Flexibase

36976136

Analogs

30848390
30848396

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-1-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-[2-[(5-methy…

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)	-2.13	2.22	-58.74	2	7	-1	110	311.339	4	↓ MOL2 SDF SMILES Flexibase

36976138

Analogs

30848390
30848396

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-1-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-[2-[(5-methy…

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)	-2.13	2.22	-58.08	2	7	-1	110	311.339	4	↓ MOL2 SDF SMILES Flexibase

58341531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxami (2R)-1-[(2S)-2-(thiophene-2-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)	1.13	4.2	-15.77	2	6	0	79	377.388	6	↓ MOL2 SDF SMILES Flexibase

58341532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R)-2-(thiophene-2-carbonylamino)propanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxami (2R)-1-[(2R)-2-(thiophene-2-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)	1.13	4.46	-15.3	2	6	0	79	377.388	6	↓ MOL2 SDF SMILES Flexibase

58341533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxami (2S)-1-[(2S)-2-(thiophene-2-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)	1.13	4.94	-14.89	2	6	0	79	377.388	6	↓ MOL2 SDF SMILES Flexibase

58341534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2R)-2-(thiophene-2-carbonylamino)propanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxami (2S)-1-[(2R)-2-(thiophene-2-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)	1.13	4.75	-16.93	2	6	0	79	377.388	6	↓ MOL2 SDF SMILES Flexibase

62913163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[2-[methyl(thiop…

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)	0.62	6.33	-63.93	0	6	-1	81	309.367	4	↓ MOL2 SDF SMILES Flexibase

62913164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-[methyl(thiop…

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)	0.62	6.41	-61.14	0	6	-1	81	309.367	4	↓ MOL2 SDF SMILES Flexibase

62913905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-[(5-methylthi…

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)	0.60	5.19	-51.1	1	6	-1	90	309.367	4	↓ MOL2 SDF SMILES Flexibase

62913906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[2-[(5-methylthi…

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)	0.60	5.26	-54.08	1	6	-1	90	309.367	4	↓ MOL2 SDF SMILES Flexibase

62913907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[2-(thiophene-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)	0.37	4.37	-51.29	1	6	-1	90	295.34	4	↓ MOL2 SDF SMILES Flexibase

62913908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-(thiophene-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)	0.37	4.45	-53.97	1	6	-1	90	295.34	4	↓ MOL2 SDF SMILES Flexibase

62913941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(2S)-2-(thiophe…

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	5.01	-49.99	1	6	-1	90	309.367	4	↓ MOL2 SDF SMILES Flexibase

62913942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(2R)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(2R)-2-(thiophe…

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	4.92	-51.75	1	6	-1	90	309.367	4	↓ MOL2 SDF SMILES Flexibase

62913943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(2S)-2-(thiophe…

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	5	-55.47	1	6	-1	90	309.367	4	↓ MOL2 SDF SMILES Flexibase

62913944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(2R)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(2R)-2-(thiophe…

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	5.12	-52.15	1	6	-1	90	309.367	4	↓ MOL2 SDF SMILES Flexibase

62915650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[2-(thiophene-2-c…

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)	0.71	5.03	-46.96	1	6	-1	90	309.367	5	↓ MOL2 SDF SMILES Flexibase

62915651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[2-(thiophene-2-c…

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)	0.71	4.95	-53.13	1	6	-1	90	309.367	5	↓ MOL2 SDF SMILES Flexibase

41247153

Analogs

70248568

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]thiophene-2-carboxamide N-[(1S)-1-methyl-2-oxo-2-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)	1.11	4.08	-9.12	1	4	0	49	252.339	3	↓ MOL2 SDF SMILES Flexibase

67755144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-amino-N-isopropyl-1-[2-methyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxa (2S,4S)-4-amino-N-isopropyl-1-[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)	-0.05	2.78	-74.28	5	7	1	106	367.495	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	2.49	-16.41	4	7	0	105	366.487	5	↓ MOL2 SDF SMILES Flexibase

41933925

Analogs

48345391

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)thiophene-2-carboxamide 5-bromo-N-(2-oxo-2-pyrrolidin-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)	1.72	4.18	-7.71	1	4	0	49	317.208	3	↓ MOL2 SDF SMILES Flexibase

41933942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-acetyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)thiophene-2-carboxamide 5-acetyl-N-(2-oxo-2-pyrrolidin-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)	0.92	4.15	-10.89	1	5	0	66	280.349	4	↓ MOL2 SDF SMILES Flexibase

42145115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[2-[(5-methylthiophene…

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)	0.51	5.56	-53.12	1	6	-1	90	309.367	5	↓ MOL2 SDF SMILES Flexibase

42145116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[2-[(5-methylthiophene…

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)	0.51	5.53	-52.94	1	6	-1	90	309.367	5	↓ MOL2 SDF SMILES Flexibase

42145117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[2-(thiophene-2-carbon…

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)	0.29	4.74	-52.95	1	6	-1	90	295.34	5	↓ MOL2 SDF SMILES Flexibase

42145118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[2-(thiophene-2-carbon…

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)	0.29	4.71	-52.76	1	6	-1	90	295.34	5	↓ MOL2 SDF SMILES Flexibase

42145151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[(2S)-2-(thiophene-2-c…

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)	0.62	5.31	-51.38	1	6	-1	90	309.367	5	↓ MOL2 SDF SMILES Flexibase

42145152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(2R)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[(2R)-2-(thiophene-2-c…

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)	0.62	5.24	-53.23	1	6	-1	90	309.367	5	↓ MOL2 SDF SMILES Flexibase

42145153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[(2S)-2-(thiophene-2-c…

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)	0.62	5.27	-52.96	1	6	-1	90	309.367	5	↓ MOL2 SDF SMILES Flexibase

42145154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(2R)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[(2R)-2-(thiophene-2-c…

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)	0.62	6.56	-61.82	1	6	-1	90	309.367	5	↓ MOL2 SDF SMILES Flexibase

42145250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[2-[methyl(thiophene-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)	0.53	6.67	-65.88	0	6	-1	81	309.367	5	↓ MOL2 SDF SMILES Flexibase

42145251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[2-[methyl(thiophene-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)	0.53	6.69	-63.3	0	6	-1	81	309.367	5	↓ MOL2 SDF SMILES Flexibase

42433242

Analogs

42433243

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-ethyl]thiophene-2-carboxamide N-[2-[(2R)-2-(hydroxymethyl)pyrr…

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	0.96	-9.95	2	5	0	70	268.338	4	↓ MOL2 SDF SMILES Flexibase

42433243

Analogs

42433242

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-ethyl]thiophene-2-carboxamide N-[2-[(2S)-2-(hydroxymethyl)pyrr…

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	0.96	-9.95	2	5	0	70	268.338	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8673
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 = 8673 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8673&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": "8673"        

    });
</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