ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13672168

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	284	0.44	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	284	0.44	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	44.1	0.49	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	284	0.44	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	44.1	0.49	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)	3.05	7.68	-14.17	1	4	0	51	295.729	1	↓ MOL2 SDF SMILES Flexibase

13672170

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3200	0.37	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	79.2	0.47	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	3200	0.37	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	79.2	0.47	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)	3.01	8.1	-14.61	1	4	0	51	275.311	1	↓ MOL2 SDF SMILES Flexibase

13672172

Analogs

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Popular Name: DNC007578 DNC007578

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	29	0.50	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	3	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	29	0.50	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	3.2	0.57	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	29	0.50	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	3900	0.36	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	3.2	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)	2.85	7.85	-15.66	1	4	0	51	275.311	1	↓ MOL2 SDF SMILES Flexibase

13672174

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	583	0.42	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	45	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	583	0.42	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	45.3	0.49	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	583	0.42	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	45.3	0.49	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)	2.75	7.24	-13.56	1	4	0	51	279.274	1	↓ MOL2 SDF SMILES Flexibase

13672176

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1230	0.39	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	118	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	118	0.46	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	1230	0.39	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	118	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)	3.86	8.83	-17.17	0	4	0	40	275.311	1	↓ MOL2 SDF SMILES Flexibase

13672249

Analogs

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Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	950	0.37	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	68	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	950	0.37	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	68.4	0.44	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	950	0.37	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	68.4	0.44	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)	4.74	10.5	-17.12	0	4	0	40	303.365	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150831
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 = 150831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150831&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": "150831"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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