ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66156559

Analogs

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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)	1.12	5.2	-9.65	3	5	0	65	235.678	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.67	-28.95	4	5	1	67	236.686	2	↓ MOL2 SDF SMILES Flexibase

66165820

Analogs

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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	73	0.62	Binding ≤ 10μM
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	4010	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	73	0.62	Binding ≤ 1μM
NISCH_RAT	Q4G017	Nischarin, Rat	30.8	0.66	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	73	0.62	Binding ≤ 10μM
NISCH_RAT	Q4G017	Nischarin, Rat	30.8	0.66	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)	1.10	5.18	-9.14	3	5	0	65	235.678	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.66	-30.12	4	5	1	67	236.686	2	↓ MOL2 SDF SMILES Flexibase

66165966

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	7560	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH_RAT	Q4G017	Nischarin, Rat	5380	0.46	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)	1.23	5.42	-10.64	3	5	0	65	280.129	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.8	-31.76	4	5	1	67	281.137	2	↓ MOL2 SDF SMILES Flexibase

66165968

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	167	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH_RAT	Q4G017	Nischarin, Rat	167	0.56	Binding ≤ 1μM
NISCH_RAT	Q4G017	Nischarin, Rat	167	0.56	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)	0.48	3.97	-13.09	3	6	0	74	231.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4.6	-26.31	4	6	1	76	232.267	3	↓ MOL2 SDF SMILES Flexibase

66165972

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	410	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NISCH_RAT	Q4G017	Nischarin, Rat	410	0.56	Binding ≤ 1μM
NISCH_RAT	Q4G017	Nischarin, Rat	2010	0.50	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)	1.12	5.19	-8.56	3	5	0	65	235.678	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.67	-30.17	4	5	1	67	236.686	2	↓ MOL2 SDF SMILES Flexibase

66167072

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	240	0.58	Binding ≤ 10μM
NISCH-1-E	Nischarin (cluster #1 Of 4), Eukaryotic	Eukaryotes	45	0.64	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	240	0.58	Binding ≤ 1μM
NISCH_RAT	Q4G017	Nischarin, Rat	45.2	0.64	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	240	0.58	Binding ≤ 10μM
NISCH_RAT	Q4G017	Nischarin, Rat	1840	0.50	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)	1.10	5.27	-10.89	3	5	0	65	235.678	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.74	-25.81	4	5	1	67	236.686	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 482060
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 = 482060 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=482060&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": "482060"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results