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

44241437

Analogs

38342156
19908497

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-2-ethylpyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(2R)-2-ethylpyrrolidin-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)	2.54	5.68	-44.42	0	3	-1	29	214.339	2	↓ MOL2 SDF SMILES Flexibase

44241440

Analogs

38342156
19908497

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-ethylpyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(2S)-2-ethylpyrrolidin-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)	2.54	5.68	-44.36	0	3	-1	29	214.339	2	↓ MOL2 SDF SMILES Flexibase

44241443

Analogs

38342156
19908497

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-2-methylpyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(2R)-2-methylpyrrolidin-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)	2.01	5.03	-43.9	0	3	-1	29	200.312	1	↓ MOL2 SDF SMILES Flexibase

44241446

Analogs

38342156
19908497

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-methylpyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(2S)-2-methylpyrrolidin-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)	2.01	5.03	-43.85	0	3	-1	29	200.312	1	↓ MOL2 SDF SMILES Flexibase

44241835

Analogs

38342156
19908497

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(3R)-3-methylpyrrolidin-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)	2.15	4.94	-42.53	0	3	-1	29	200.312	1	↓ MOL2 SDF SMILES Flexibase

44241838

Analogs

38342156
19908497

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(3S)-3-methylpyrrolidin-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)	2.15	4.95	-42.81	0	3	-1	29	200.312	1	↓ MOL2 SDF SMILES Flexibase

44242119

Analogs

3296791

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(2R)-2-ethylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(2R)-2-ethylpyrrolidin-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)	1.99	7.02	-46.91	0	5	-1	69	272.375	5	↓ MOL2 SDF SMILES Flexibase

44242121

Analogs

3296791

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(2S)-2-ethylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(2S)-2-ethylpyrrolidin-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)	1.99	7.02	-46.94	0	5	-1	69	272.375	5	↓ MOL2 SDF SMILES Flexibase

44242123

Analogs

3296791

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(2R)-2-methylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(2R)-2-methylpyrrolidin-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)	1.46	6.38	-46.62	0	5	-1	69	258.348	4	↓ MOL2 SDF SMILES Flexibase

44242125

Analogs

3296791

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(2S)-2-methylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(2S)-2-methylpyrrolidin-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)	1.46	6.37	-46.58	0	5	-1	69	258.348	4	↓ MOL2 SDF SMILES Flexibase

44242348

Analogs

8157323
23226577
3296791

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(3R)-3-methylpyrrolidin-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)	1.60	6.28	-45.53	0	5	-1	69	258.348	4	↓ MOL2 SDF SMILES Flexibase

44242350

Analogs

8157323
23226577
3296791

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3S)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(3S)-3-methylpyrrolidin-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)	1.60	6.29	-45.81	0	5	-1	69	258.348	4	↓ MOL2 SDF SMILES Flexibase

52911823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide N-allyl-2-[(5-pyrrolidin-1-yl-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)	1.63	4.68	-11.18	1	5	0	58	284.41	6	↓ MOL2 SDF SMILES Flexibase

52913090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-pentyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (2R)-N-pentyl-2-[(5-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)	3.29	7.13	-10.71	1	5	0	58	328.507	8	↓ MOL2 SDF SMILES Flexibase

52913091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-pentyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (2S)-N-pentyl-2-[(5-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)	3.29	7.14	-10.79	1	5	0	58	328.507	8	↓ MOL2 SDF SMILES Flexibase

52913120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(1-ethylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (2R)-N-(1-ethylpropyl)-2-[(5-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)	3.09	7.2	-10.36	1	5	0	58	328.507	7	↓ MOL2 SDF SMILES Flexibase

52913121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1-ethylpropyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (2S)-N-(1-ethylpropyl)-2-[(5-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)	3.09	7.21	-10.43	1	5	0	58	328.507	7	↓ MOL2 SDF SMILES Flexibase

52913124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-methylbutyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (2R)-N-[(1R)-1-methylbutyl]-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)	3.12	7.37	-10.67	1	5	0	58	328.507	7	↓ MOL2 SDF SMILES Flexibase

52913125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-methylbutyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (2R)-N-[(1S)-1-methylbutyl]-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)	3.12	7.37	-10.69	1	5	0	58	328.507	7	↓ MOL2 SDF SMILES Flexibase

52913126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-methylbutyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (2S)-N-[(1R)-1-methylbutyl]-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)	3.12	7.38	-10.68	1	5	0	58	328.507	7	↓ MOL2 SDF SMILES Flexibase

52913127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-methylbutyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (2S)-N-[(1S)-1-methylbutyl]-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)	3.12	7.38	-10.65	1	5	0	58	328.507	7	↓ MOL2 SDF SMILES Flexibase

52913220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(1,1-dimethylpropyl)-3-methyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide (2R)-N-(1,1-dimethylpropyl)-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)	3.78	8.27	-12.38	1	5	0	58	356.561	7	↓ MOL2 SDF SMILES Flexibase

52913221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1,1-dimethylpropyl)-3-methyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide (2S)-N-(1,1-dimethylpropyl)-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)	3.78	8.34	-12.59	1	5	0	58	356.561	7	↓ MOL2 SDF SMILES Flexibase

20900438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methoxypropyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea 1-(3-methoxypropyl)-3-(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)	1.05	1.94	-20.24	2	7	0	79	285.373	6	↓ MOL2 SDF SMILES Flexibase

62968397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(3R)-3-(dimethylamino)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)	1.42	5.43	-68.05	1	4	0	33	230.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3.04	-41.76	0	4	-1	32	229.354	2	↓ MOL2 SDF SMILES Flexibase

62968398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(3S)-3-(dimethylamino)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)	1.42	5.45	-67.88	1	4	0	33	230.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3.05	-42.51	0	4	-1	32	229.354	2	↓ MOL2 SDF SMILES Flexibase

62968399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(3R)-3-(diethylamino)pyrrolid…

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)	2.17	6.47	-65.11	1	4	0	33	258.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	4.29	-41.45	0	4	-1	32	257.408	4	↓ MOL2 SDF SMILES Flexibase

62968400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(3S)-3-(diethylamino)pyrrolid…

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)	2.17	6.49	-64.69	1	4	0	33	258.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	4.4	-41.92	0	4	-1	32	257.408	4	↓ MOL2 SDF SMILES Flexibase

62968403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(3R)-3-(dimethylamino)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)	0.87	6.78	-74.73	1	6	0	74	288.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	4.38	-45.29	0	6	-1	72	287.39	5	↓ MOL2 SDF SMILES Flexibase

62968404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(3S)-3-(dimethylamino)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)	0.87	6.79	-74.58	1	6	0	74	288.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	4.39	-45.92	0	6	-1	72	287.39	5	↓ MOL2 SDF SMILES Flexibase

62968405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(3R)-3-(diethylamino)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)	1.62	7.8	-72.13	1	6	0	74	316.452	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	5.63	-44.91	0	6	-1	72	315.444	7	↓ MOL2 SDF SMILES Flexibase

62968406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(3S)-3-(diethylamino)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)	1.62	7.8	-71.87	1	6	0	74	316.452	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	5.74	-45.33	0	6	-1	72	315.444	7	↓ MOL2 SDF SMILES Flexibase

69964966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxylic (2R)-1-(1,3,4-thiadiazol-2-yl)py…

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)	-1.06	4.49	-56.53	0	5	-1	69	198.227	2	↓ MOL2 SDF SMILES Flexibase

69964970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxylic (2S)-1-(1,3,4-thiadiazol-2-yl)py…

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)	-1.06	4.44	-56.05	0	5	-1	69	198.227	2	↓ MOL2 SDF SMILES Flexibase

69964978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-(1,3,4-thiad…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.98	1.09	-57.33	1	6	-1	89	214.226	2	↓ MOL2 SDF SMILES Flexibase

69964980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-(1,3,4-thiad…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.98	1.09	-58.24	1	6	-1	89	214.226	2	↓ MOL2 SDF SMILES Flexibase

69964994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methoxy-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxylic (2R,4R)-4-methoxy-1-(1,3,4-thiad…

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)	-1.36	3.6	-56.84	0	6	-1	78	228.253	3	↓ MOL2 SDF SMILES Flexibase

69964997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methoxy-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxylic (2R,4S)-4-methoxy-1-(1,3,4-thiad…

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)	-1.36	3.61	-57.74	0	6	-1	78	228.253	3	↓ MOL2 SDF SMILES Flexibase

69965001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methoxy-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxylic (2S,4R)-4-methoxy-1-(1,3,4-thiad…

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)	-1.36	3.43	-52.95	0	6	-1	78	228.253	3	↓ MOL2 SDF SMILES Flexibase

69965004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methoxy-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxylic (2S,4S)-4-methoxy-1-(1,3,4-thiad…

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)	-1.36	3.45	-55.9	0	6	-1	78	228.253	3	↓ MOL2 SDF SMILES Flexibase

69965114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(1,3,4-thiadiazol-2-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)	0.66	5.18	-52.1	0	5	-1	69	212.254	3	↓ MOL2 SDF SMILES Flexibase

69965117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(1,3,4-thiadiazol-2-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)	0.66	5.12	-51.83	0	5	-1	69	212.254	3	↓ MOL2 SDF SMILES Flexibase

69965234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxylic (3S)-1-(1,3,4-thiadiazol-2-yl)py…

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)	0.50	4.44	-46.84	0	5	-1	69	198.227	2	↓ MOL2 SDF SMILES Flexibase

69965236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxylic (3R)-1-(1,3,4-thiadiazol-2-yl)py…

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)	0.50	4.41	-48.1	0	5	-1	69	198.227	2	↓ MOL2 SDF SMILES Flexibase

69965266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(1,3,4-thiadiazo…

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)	0.75	4.87	-48.96	0	5	-1	69	212.254	2	↓ MOL2 SDF SMILES Flexibase

69965269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(1,3,4-thiadiazo…

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)	0.75	4.88	-46.91	0	5	-1	69	212.254	2	↓ MOL2 SDF SMILES Flexibase

69965270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(1,3,4-thiadiazol…

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	5.35	-48.04	0	5	-1	69	226.281	3	↓ MOL2 SDF SMILES Flexibase

69965273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(1,3,4-thiadiazol…

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	5.34	-46.75	0	5	-1	69	226.281	3	↓ MOL2 SDF SMILES Flexibase

69965275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxylic (3S)-3-propyl-1-(1,3,4-thiadiazo…

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)	1.64	6.11	-48.37	0	5	-1	69	240.308	4	↓ MOL2 SDF SMILES Flexibase

69965280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxylic (3R)-3-propyl-1-(1,3,4-thiadiazo…

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)	1.64	6.11	-47.01	0	5	-1	69	240.308	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5028
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 = 5028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5028&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": "5028"        

    });
</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