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

13415476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3R)-1,1-dioxothiolan-…

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)	-0.12	0.55	-69.7	1	7	-1	116	349.435	6	↓ MOL2 SDF SMILES Flexibase

13415479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3S)-1,1-dioxothiolan-…

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)	-0.12	0.54	-68.61	1	7	-1	116	349.435	6	↓ MOL2 SDF SMILES Flexibase

13415647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3R)-1,1-dioxothiolan-…

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)	0.12	2.32	-69.57	0	7	-1	107	363.462	6	↓ MOL2 SDF SMILES Flexibase

13415650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3S)-1,1-dioxothiolan-…

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)	0.12	2.36	-69.07	0	7	-1	107	363.462	6	↓ MOL2 SDF SMILES Flexibase

13415664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3R)-1,1-dioxothiolan-…

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	3.32	-69.77	0	7	-1	107	377.489	7	↓ MOL2 SDF SMILES Flexibase

13415667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3S)-1,1-dioxothiolan-…

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	3.33	-73.33	0	7	-1	107	377.489	7	↓ MOL2 SDF SMILES Flexibase

13415893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-propyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3R)-1,1-dioxothiolan-…

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)	1.00	4.08	-72.05	0	7	-1	107	391.516	8	↓ MOL2 SDF SMILES Flexibase

13415896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-propyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3S)-1,1-dioxothiolan-…

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)	1.00	4.08	-72.91	0	7	-1	107	391.516	8	↓ MOL2 SDF SMILES Flexibase

13415899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-isobutyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3R)-1,1-dioxothiolan-…

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)	1.25	4.45	-71.41	0	7	-1	107	405.543	8	↓ MOL2 SDF SMILES Flexibase

13415902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-isobutyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3S)-1,1-dioxothiolan-…

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)	1.25	4.5	-71.39	0	7	-1	107	405.543	8	↓ MOL2 SDF SMILES Flexibase

13415922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-sec-butyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3R)-1,1-dioxothiolan-…

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)	1.33	4.89	-71.15	0	7	-1	107	405.543	8	↓ MOL2 SDF SMILES Flexibase

13415925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-sec-butyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3R)-1,1-dioxothiolan-…

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)	1.33	4.84	-71.31	0	7	-1	107	405.543	8	↓ MOL2 SDF SMILES Flexibase

13415929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-sec-butyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3S)-1,1-dioxothiolan-…

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)	1.33	4.86	-71.53	0	7	-1	107	405.543	8	↓ MOL2 SDF SMILES Flexibase

13415933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-sec-butyl-amino]-2-oxo-ethyl]sulfanylthiazol-4-yl]acetic 2-[2-[2-[[(3S)-1,1-dioxothiolan-…

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)	1.33	4.7	-70.74	0	7	-1	107	405.543	8	↓ MOL2 SDF SMILES Flexibase

13416906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl]sulfanylthiazol-4-yl]a 2-[2-[(1R)-2-[[(3R)-1,1-dioxothi…

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)	0.49	2.6	-69.67	0	7	-1	107	377.489	6	↓ MOL2 SDF SMILES Flexibase

13416908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl]sulfanylthiazol-4-yl]a 2-[2-[(1S)-2-[[(3R)-1,1-dioxothi…

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)	0.49	2.53	-71.75	0	7	-1	107	377.489	6	↓ MOL2 SDF SMILES Flexibase

13416910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl]sulfanylthiazol-4-yl]a 2-[2-[(1R)-2-[[(3S)-1,1-dioxothi…

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)	0.49	2.56	-71.66	0	7	-1	107	377.489	6	↓ MOL2 SDF SMILES Flexibase

13416912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl]sulfanylthiazol-4-yl]a 2-[2-[(1S)-2-[[(3S)-1,1-dioxothi…

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)	0.49	2.54	-68.79	0	7	-1	107	377.489	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 140103
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 = 140103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=140103&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": "140103"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results