Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_u61io242pg40ti8vfudplm7te0, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds

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

20897028

Analogs

20897045
46009357
8674014

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	2.65	9.32	-57.96	1	8	-1	109	424.458	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.7	-20.33	2	8	0	106	425.466	4	↓ MOL2 SDF SMILES Flexibase

20897030

Analogs

20897036

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)	3.03	10.25	-58.52	1	8	-1	109	438.485	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	9.63	-20.12	2	8	0	106	439.493	5	↓ MOL2 SDF SMILES Flexibase

20897033

Analogs

46009299
46009342
46009377

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)	2.96	7.99	-59.5	2	8	-1	120	424.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	6.2	-122.99	1	8	-2	123	423.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.38	-21.12	3	8	0	117	425.466	5	↓ MOL2 SDF SMILES Flexibase

20897036

Analogs

46009347
20897030

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)	3.70	10.78	-56.36	1	8	-1	109	472.93	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	10.19	-21.32	2	8	0	106	473.938	5	↓ MOL2 SDF SMILES Flexibase

20897042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.26	7.59	-56.13	2	8	-1	120	444.876	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	5.8	-116.04	1	8	-2	123	443.868	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	6.97	-21.68	3	8	0	117	445.884	4	↓ MOL2 SDF SMILES Flexibase

20897045

Analogs

46009357
20897028

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.33	9.84	-55.86	1	8	-1	109	458.903	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	9.24	-21.6	2	8	0	106	459.911	4	↓ MOL2 SDF SMILES Flexibase

20897048

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)	3.01	7.33	-59.99	2	9	-1	129	454.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	5.54	-122.84	1	9	-2	132	453.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.72	-22.38	3	9	0	126	455.492	6	↓ MOL2 SDF SMILES Flexibase

20897051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	2.64	6.39	-58.96	2	9	-1	129	440.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	4.6	-120.18	1	9	-2	132	439.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	5.78	-21.88	3	9	0	126	441.465	5	↓ MOL2 SDF SMILES Flexibase

20897054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	2.71	8.64	-59.02	1	9	-1	118	454.484	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.04	-22.12	2	9	0	116	455.492	5	↓ MOL2 SDF SMILES Flexibase

20897060

Analogs

6667788

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.43	6.11	-18.95	4	8	0	128	425.466	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	4.97	-46.37	3	8	-1	131	424.458	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 80484
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 = 80484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=80484&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": "80484"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results