Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_aendle98pkp697suik9ls85nu1, 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

55528982

Zinc Item 55528982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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)	1.76	6.6	-17.68	1	6	0	85	344.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.68	-45.02	0	6	-1	87	343.384	5	↓ MOL2 SDF SMILES Flexibase

55528983

Zinc Item 55528983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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)	1.76	6.6	-17.81	1	6	0	85	344.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.68	-45.13	0	6	-1	87	343.384	5	↓ MOL2 SDF SMILES Flexibase

55528991

Zinc Item 55528991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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)	1.74	6.6	-17.76	1	6	0	85	344.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.69	-44.99	0	6	-1	87	343.384	5	↓ MOL2 SDF SMILES Flexibase

55528992

Zinc Item 55528992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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)	1.74	6.6	-17.89	1	6	0	85	344.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.69	-45.03	0	6	-1	87	343.384	5	↓ MOL2 SDF SMILES Flexibase

55529118

Zinc Item 55529118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl) (3-chlorophenyl)

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)	1.99	6.46	-17.2	1	6	0	85	364.81	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.54	-42.52	0	6	-1	87	363.802	5	↓ MOL2 SDF SMILES Flexibase

55529119

Zinc Item 55529119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl) (3-chlorophenyl)

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)	1.99	6.46	-17.72	1	6	0	85	364.81	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.54	-42.51	0	6	-1	87	363.802	5	↓ MOL2 SDF SMILES Flexibase

55541684

Zinc Item 55541684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-isopropyl-5-methyl-phenyl) (2-isopropyl-5-methyl-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)	2.75	8.5	-17.7	1	6	0	85	386.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.58	-46.21	0	6	-1	87	385.465	6	↓ MOL2 SDF SMILES Flexibase

55541686

Zinc Item 55541686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-isopropyl-5-methyl-phenyl) (2-isopropyl-5-methyl-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)	2.75	8.48	-17.5	1	6	0	85	386.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.56	-46.35	0	6	-1	87	385.465	6	↓ MOL2 SDF SMILES Flexibase

55544354

Zinc Item 55544354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethylphenyl) (2-ethylphenyl)

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)	2.20	7.31	-17.77	1	6	0	85	358.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.39	-45.37	0	6	-1	87	357.411	6	↓ MOL2 SDF SMILES Flexibase

55544355

Zinc Item 55544355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethylphenyl) (2-ethylphenyl)

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)	2.20	7.3	-17.57	1	6	0	85	358.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.38	-45.55	0	6	-1	87	357.411	6	↓ MOL2 SDF SMILES Flexibase

55544487

Zinc Item 55544487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylphenyl) (3,5-dimethylphenyl)

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)	2.16	7.27	-17.78	1	6	0	85	358.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	6.34	-45.31	0	6	-1	87	357.411	5	↓ MOL2 SDF SMILES Flexibase

55544488

Zinc Item 55544488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylphenyl) (3,5-dimethylphenyl)

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)	2.16	7.27	-17.72	1	6	0	85	358.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	6.34	-45.32	0	6	-1	87	357.411	5	↓ MOL2 SDF SMILES Flexibase

55545029

Zinc Item 55545029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-3-methyl-phenyl) (4-chloro-3-methyl-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)	2.39	7.03	-17.06	1	6	0	85	378.837	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.11	-41.54	0	6	-1	87	377.829	5	↓ MOL2 SDF SMILES Flexibase

55545030

Zinc Item 55545030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-3-methyl-phenyl) (4-chloro-3-methyl-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)	2.39	7.03	-17.1	1	6	0	85	378.837	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.11	-41.62	0	6	-1	87	377.829	5	↓ MOL2 SDF SMILES Flexibase

41790484

Zinc Item 41790484

Analogs

41790488

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethylphenyl) (3-ethylphenyl)

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)	2.23	7.38	-17.53	1	6	0	85	358.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.45	-45	0	6	-1	87	357.411	6	↓ MOL2 SDF SMILES Flexibase

41790488

Zinc Item 41790488

Analogs

41790484

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethylphenyl) (3-ethylphenyl)

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)	2.23	7.38	-17.64	1	6	0	85	358.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.45	-45.07	0	6	-1	87	357.411	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35367
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 = 35367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35367&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": "35367"        

    });
</script>