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

57291640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.67	9.07	-54.45	0	6	-1	80	380.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	11.07	-118.88	0	6	-2	81	379.441	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.93	-17.68	1	6	0	76	381.457	5	↓ MOL2 SDF SMILES Flexibase

57291641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.67	9.62	-53.89	0	6	-1	80	380.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	11.08	-118.84	0	6	-2	81	379.441	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.42	-17.41	1	6	0	76	381.457	5	↓ MOL2 SDF SMILES Flexibase

57291642

Analogs

9096260
9096261

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	2.57	5.05	-55.15	1	8	-1	109	380.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	7.19	-116.57	1	8	-2	110	379.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.05	-18.56	2	8	0	106	381.388	5	↓ MOL2 SDF SMILES Flexibase

57291643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	2.57	5.73	-52.25	1	8	-1	109	380.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	7.19	-118.16	1	8	-2	110	379.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.56	-18.58	2	8	0	106	381.388	5	↓ MOL2 SDF SMILES Flexibase

57291644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.06	7.36	-49.73	0	9	-1	107	424.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	8.58	-117.72	0	9	-2	108	423.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.96	-17.79	1	9	0	104	425.441	7	↓ MOL2 SDF SMILES Flexibase

57291645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.06	7.89	-50.27	0	9	-1	107	424.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.68	-120.75	0	9	-2	108	423.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.2	-16.08	1	9	0	104	425.441	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 171507
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 = 171507 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=171507&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": "171507"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results