Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_qd3gudmq7qrsdh96cseqf00142, 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

36159439

Zinc Item 36159439

Analogs

36159443

Draw Identity 99% 90% 80% 70%

Popular Name: O2-(2,3,4,5,6-pentafluorophenyl) O2-(2,3,4,5,6-pentafluorophenyl)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM1-1-E	Metabotropic Glutamate Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM1_RAT	P23385	Metabotropic Glutamate Receptor 1, Rat	160	0.33	Binding ≤ 1μM
GRM1_RAT	P23385	Metabotropic Glutamate Receptor 1, Rat	160	0.33	Binding ≤ 10μM

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)	5.35	11.28	-9.86	1	5	0	68	419.346	7	↓ MOL2 SDF SMILES Flexibase

36159443

Zinc Item 36159443

Analogs

36159439

Draw Identity 99% 90% 80% 70%

Popular Name: O2-(2,3,4,5,6-pentafluorophenyl) O2-(2,3,4,5,6-pentafluorophenyl)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM1-1-E	Metabotropic Glutamate Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM1_RAT	P23385	Metabotropic Glutamate Receptor 1, Rat	160	0.33	Binding ≤ 1μM
GRM1_RAT	P23385	Metabotropic Glutamate Receptor 1, Rat	160	0.33	Binding ≤ 10μM

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)	5.35	11.28	-9.85	1	5	0	68	419.346	7	↓ MOL2 SDF SMILES Flexibase

69050205

Zinc Item 69050205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O2-(2-ethoxyphenyl) O2-(2-ethoxyphenyl)

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)	3.35	9.86	-13.05	1	6	0	78	331.368	8	↓ MOL2 SDF SMILES Flexibase

69088733

Zinc Item 69088733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O4-ethyl O4-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)	3.41	10.28	-14.35	1	8	0	114	350.302	7	↓ MOL2 SDF SMILES Flexibase

69353095

Zinc Item 69353095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O4-isopropyl O4-isopropyl

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	9.65	-13.3	1	6	0	78	331.368	7	↓ MOL2 SDF SMILES Flexibase

69477327

Zinc Item 69477327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethoxycarbonylphenyl) (3-ethoxycarbonylphenyl)

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)	3.21	9.69	-13.93	0	5	0	58	273.288	6	↓ MOL2 SDF SMILES Flexibase

66061972

Zinc Item 66061972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-propanoylphenyl) (4-propanoylphenyl)

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	9.41	-11.67	0	4	0	48	257.289	5	↓ MOL2 SDF SMILES Flexibase

69836010

Zinc Item 69836010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-oxobutyl)phenyl] [4-(3-oxobutyl)phenyl]

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)	4.34	11.11	-8.83	0	4	0	48	340.206	6	↓ MOL2 SDF SMILES Flexibase

69837118

Zinc Item 69837118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-allylphenyl) (2-allylphenyl)

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)	3.46	10.05	-9.52	0	3	0	31	241.29	5	↓ MOL2 SDF SMILES Flexibase

48793554

Zinc Item 48793554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(methoxycarbonylamino)phenyl] [4-(methoxycarbonylamino)phenyl]

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)	2.93	5.21	-11.8	2	6	0	80	294.694	5	↓ MOL2 SDF SMILES Flexibase

67826161

Zinc Item 67826161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2-methylsulfanylacetyl)amino]phenyl] [4-[(2-methylsulfanylacetyl)amin…

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)	2.39	8.27	-17.58	1	5	0	60	304.371	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39335
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 = 39335 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39335&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": "39335"        

    });
</script>