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

66156550

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.59	5.74	-35.79	4	5	1	67	216.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.8	-11.38	3	5	0	65	215.26	1	↓ MOL2 SDF SMILES Flexibase

66156772

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	325	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH_RAT	Q4G017	Nischarin, Rat	325	0.57	Binding ≤ 1μM
NISCH_RAT	Q4G017	Nischarin, Rat	325	0.57	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)	1.59	5.72	-36.43	4	5	1	67	216.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	4.8	-11.52	3	5	0	65	215.26	1	↓ MOL2 SDF SMILES Flexibase

66157170

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	14	0.69	Binding ≤ 10μM
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	133	0.60	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	14	0.69	Binding ≤ 1μM
NISCH_RAT	Q4G017	Nischarin, Rat	132.7	0.60	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	14	0.69	Binding ≤ 10μM
NISCH_RAT	Q4G017	Nischarin, Rat	132.7	0.60	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)	1.56	5.9	-35.48	4	5	1	67	216.268	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	5.02	-11.36	3	5	0	65	215.26	1	↓ MOL2 SDF SMILES Flexibase

66165964

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-2-E	Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	82	0.66	Binding ≤ 10μM
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	3219	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	82	0.66	Binding ≤ 1μM
NISCH_RAT	Q4G017	Nischarin, Rat	133.6	0.64	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	82	0.66	Binding ≤ 10μM
NISCH_RAT	Q4G017	Nischarin, Rat	133.6	0.64	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)	1.17	5.08	-36.2	4	5	1	67	202.241	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	4.15	-11.38	3	5	0	65	201.233	1	↓ MOL2 SDF SMILES Flexibase

66165970

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	9910	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH_RAT	Q4G017	Nischarin, Rat	9910	0.41	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)	1.20	4.36	-35.37	4	6	1	76	232.267	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	3.42	-12.57	3	6	0	74	231.259	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 482056
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 = 482056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=482056&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": "482056"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results