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

61365187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine N-[(4R)-4,5,6,7-tetrahydrobenzot…

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)	1.48	6.12	-28.5	2	2	1	26	239.389	2	↓ MOL2 SDF SMILES Flexibase

61365188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine N-[(4S)-4,5,6,7-tetrahydrobenzot…

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)	1.48	5.81	-28.85	2	2	1	26	239.389	2	↓ MOL2 SDF SMILES Flexibase

61365189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-ethyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4R)-4-ethyl-N-[(4R)-4,5,6,7-tet…

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)	2.35	7.68	-26.77	2	2	1	26	267.443	3	↓ MOL2 SDF SMILES Flexibase

61365191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-ethyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4S)-4-ethyl-N-[(4R)-4,5,6,7-tet…

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)	2.35	7.68	-26.93	2	2	1	26	267.443	3	↓ MOL2 SDF SMILES Flexibase

61365193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-ethyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4R)-4-ethyl-N-[(4S)-4,5,6,7-tet…

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)	2.35	7.35	-27.22	2	2	1	26	267.443	3	↓ MOL2 SDF SMILES Flexibase

61365194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-ethyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4S)-4-ethyl-N-[(4S)-4,5,6,7-tet…

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)	2.35	7.35	-27.15	2	2	1	26	267.443	3	↓ MOL2 SDF SMILES Flexibase

61365196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5H-thiazol-2-amine 4,4-dimethyl-N-[(4R)-4,5,6,7-tet…

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)	2.29	7.52	-25.91	2	2	1	26	267.443	2	↓ MOL2 SDF SMILES Flexibase

61365197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5H-thiazol-2-amine 4,4-dimethyl-N-[(4S)-4,5,6,7-tet…

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)	2.29	7.19	-26.19	2	2	1	26	267.443	2	↓ MOL2 SDF SMILES Flexibase

61365199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-methyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (5R)-5-methyl-N-[(4R)-4,5,6,7-te…

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)	1.85	6.86	-27.52	2	2	1	26	253.416	2	↓ MOL2 SDF SMILES Flexibase

61365200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (5S)-5-methyl-N-[(4R)-4,5,6,7-te…

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)	1.85	6.85	-27.7	2	2	1	26	253.416	2	↓ MOL2 SDF SMILES Flexibase

61365202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-methyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (5R)-5-methyl-N-[(4S)-4,5,6,7-te…

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)	1.85	6.53	-28.07	2	2	1	26	253.416	2	↓ MOL2 SDF SMILES Flexibase

61365204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (5S)-5-methyl-N-[(4S)-4,5,6,7-te…

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)	1.85	6.52	-28.26	2	2	1	26	253.416	2	↓ MOL2 SDF SMILES Flexibase

61365214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-methyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4R)-4-methyl-N-[(4R)-4,5,6,7-te…

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)	1.81	6.89	-27.41	2	2	1	26	253.416	2	↓ MOL2 SDF SMILES Flexibase

61365216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-methyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4S)-4-methyl-N-[(4R)-4,5,6,7-te…

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)	1.81	6.87	-27.09	2	2	1	26	253.416	2	↓ MOL2 SDF SMILES Flexibase

61365217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-methyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4R)-4-methyl-N-[(4S)-4,5,6,7-te…

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)	1.81	6.56	-27.73	2	2	1	26	253.416	2	↓ MOL2 SDF SMILES Flexibase

61365219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-methyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4S)-4-methyl-N-[(4S)-4,5,6,7-te…

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)	1.81	6.54	-27.3	2	2	1	26	253.416	2	↓ MOL2 SDF SMILES Flexibase

61365223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-diethyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5H-thiazol-2-amine 4,4-diethyl-N-[(4R)-4,5,6,7-tetr…

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)	3.30	8.75	-25.8	2	2	1	26	295.497	4	↓ MOL2 SDF SMILES Flexibase

61365225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-diethyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-5H-thiazol-2-amine 4,4-diethyl-N-[(4S)-4,5,6,7-tetr…

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)	3.30	8.32	-25.99	2	2	1	26	295.497	4	↓ MOL2 SDF SMILES Flexibase

61365228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-isobutyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4R)-4-isobutyl-N-[(4R)-4,5,6,7-…

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	8.95	-27.39	2	2	1	26	295.497	4	↓ MOL2 SDF SMILES Flexibase

61365229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-isobutyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4S)-4-isobutyl-N-[(4R)-4,5,6,7-…

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	8.97	-27.55	2	2	1	26	295.497	4	↓ MOL2 SDF SMILES Flexibase

61365230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-isobutyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4R)-4-isobutyl-N-[(4S)-4,5,6,7-…

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	8.63	-27.9	2	2	1	26	295.497	4	↓ MOL2 SDF SMILES Flexibase

61365231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-isobutyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-4,5-dihydrothiazol-2-amine (4S)-4-isobutyl-N-[(4S)-4,5,6,7-…

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	8.64	-27.77	2	2	1	26	295.497	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 212068
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 = 212068 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=212068&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": "212068"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results