Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_mtakg6ih1r464hlgj5jjqcma07, 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

36338675

Zinc Item 36338675

Analogs

36737997
36738003

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-aminophenyl)-4-[(3,4,5-trimethoxyanilino)methyl]benzamide N-(2-aminophenyl)-4-[(3,4,5-trim…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	2000	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	3000	0.26	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	2000	0.27	Functional ≤ 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)	3.15	6.44	-16.74	4	7	0	95	407.47	8	↓ MOL2 SDF SMILES Flexibase

36338686

Zinc Item 36338686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-aminophenyl)-4-[(4-methoxyanilino)methyl]benzamide N-(2-aminophenyl)-4-[(4-methoxya…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	600	0.34	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	2000	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	600	0.34	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	600	0.34	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	2000	0.31	Functional ≤ 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)	3.58	6.58	-12.19	4	5	0	76	347.418	6	↓ MOL2 SDF SMILES Flexibase

13669122

Zinc Item 13669122

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)	4.63	10.65	-23.11	1	7	0	93	466.559	9	↓ MOL2 SDF SMILES Flexibase

13669132

Zinc Item 13669132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2,3-dichlorophenyl)-methylsulfonyl-amino]methyl]-N-methyl-N-phenyl-benzamide 4-[[(2,3-dichlorophenyl)-methyls…

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)	5.21	10.57	-19.15	0	5	0	58	463.386	6	↓ MOL2 SDF SMILES Flexibase

13669730

Zinc Item 13669730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3-chlorophenyl)-methylsulfonyl-amino]methyl]-N-methyl-N-phenyl-benzamide 4-[[(3-chlorophenyl)-methylsulfo…

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)	4.60	9.85	-16.28	0	5	0	58	428.941	6	↓ MOL2 SDF SMILES Flexibase

13671730

Zinc Item 13671730

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)	4.68	10.11	-23.46	1	7	0	93	466.559	8	↓ MOL2 SDF SMILES Flexibase

13671867

Zinc Item 13671867

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)	5.05	11.41	-18.49	1	7	0	93	480.586	9	↓ MOL2 SDF SMILES Flexibase

13672539

Zinc Item 13672539

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)	3.85	8.98	-24.26	1	7	0	93	438.505	8	↓ MOL2 SDF SMILES Flexibase

60018469

Zinc Item 60018469

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)	5.78	11.13	-20.3	1	7	0	93	555.867	9	↓ MOL2 SDF SMILES Flexibase

1131937

Zinc Item 1131937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-4-[(N-mesyl-3,4-dimethyl-anilino)methyl]benzamide N-(3-fluorophenyl)-4-[(N-mesyl-3…

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)	4.67	-1.32	-18.51	1	5	0	66	426.513	6	↓ MOL2 SDF SMILES Flexibase

13676210

Zinc Item 13676210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3,4-dimethylphenyl)-methylsulfonyl-amino]methyl]-N-(3-ethoxyphenyl)benzamide 4-[[(3,4-dimethylphenyl)-methyls…

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)	4.94	9.72	-19.09	1	6	0	76	452.576	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93526
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 = 93526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93526&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": "93526"        

    });
</script>