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

49670025

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2800	0.19	Binding ≤ 10μM
DUS3-2-E	Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	270	0.23	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	2200	0.20	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.20	Binding ≤ 10μM
PTPRC-3-E	Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic	Eukaryotes	1800	0.20	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)	0.52	8.73	-53.3	0	10	-1	134	617.776	8	↓ MOL2 SDF SMILES Flexibase

49670134

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.22	Binding ≤ 10μM
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.27	Binding ≤ 10μM
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	2400	0.20	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	460	0.22	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	620	0.22	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	460	0.22	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)	2.63	12.53	-51.54	0	8	-1	106	611.146	9	↓ MOL2 SDF SMILES Flexibase

49670037

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	780	0.22	Binding ≤ 10μM
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	78	0.26	Binding ≤ 10μM
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	3400	0.20	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	1800	0.21	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.21	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	610	0.22	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)	1.95	12.04	-51.46	0	8	-1	106	576.701	9	↓ MOL2 SDF SMILES Flexibase

49694485

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	470	0.22	Binding ≤ 10μM
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	71	0.25	Binding ≤ 10μM
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	3400	0.19	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	590	0.22	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.21	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.23	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)	2.58	12.62	-50.63	0	8	-1	106	611.146	9	↓ MOL2 SDF SMILES Flexibase

49723001

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	520	0.22	Binding ≤ 10μM
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	74	0.25	Binding ≤ 10μM
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	2800	0.19	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	420	0.22	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	870	0.21	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.22	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)	2.07	12.21	-50.97	0	8	-1	106	594.691	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = DUS1_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DUS1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=DUS1_HUMAN&filter.purchasability=purchasable

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', {
        "annotation.name": "DUS1_HUMAN"        

    });
</script>