ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13672066

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	20	0.49	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	15	0.50	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	29	0.48	Binding ≤ 10μM
AA3R-1-E	Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	29	0.48	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	20	0.49	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	14.6	0.50	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	28.5	0.48	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	20	0.49	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	14.6	0.50	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	28.5	0.48	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	28.5	0.48	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)	2.60	7.82	-11.59	2	6	0	78	291.314	1	↓ MOL2 SDF SMILES Flexibase

13672068

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	29	0.48	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	72	0.45	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	157	0.43	Binding ≤ 10μM
AA3R-1-E	Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	157	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	28.5	0.48	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	72	0.45	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	157	0.43	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	28.5	0.48	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	72	0.45	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	157	0.43	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	157	0.43	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)	2.31	7.22	-10.09	2	6	0	78	295.277	1	↓ MOL2 SDF SMILES Flexibase

13672070

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	426	0.41	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	329	0.41	Binding ≤ 10μM
AA3R-1-E	Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	329	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	426	0.41	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	329	0.41	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	426	0.41	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	329	0.41	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	329	0.41	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)	2.64	7.68	-9.8	2	6	0	78	311.732	1	↓ MOL2 SDF SMILES Flexibase

13672090

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	2000	0.33	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	4.3	0.49	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	2	0.51	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	2000	0.33	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	4.3	0.49	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	2	0.51	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)	1.70	8.71	-15.92	1	7	0	81	319.324	2	↓ MOL2 SDF SMILES Flexibase

13672092

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	9	0.45	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	16	0.44	Binding ≤ 10μM
AA3R-1-E	Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	9.3	0.45	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	15.8	0.44	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	9.3	0.45	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	15.8	0.44	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	15.8	0.44	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)	2.53	9.53	-15.52	1	7	0	81	333.351	3	↓ MOL2 SDF SMILES Flexibase

13672226

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	20	0.49	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	86	0.45	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	48	0.47	Binding ≤ 10μM
AA3R-1-E	Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.47	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	19.5	0.49	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	85.8	0.45	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	48.3	0.47	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	19.5	0.49	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	85.8	0.45	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	48.3	0.47	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	48.3	0.47	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)	2.41	7.83	-11.53	2	6	0	78	291.314	1	↓ MOL2 SDF SMILES Flexibase

13675593

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	11	0.53	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	49	0.49	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	490	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	11	0.53	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	49	0.49	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	490	0.42	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	11	0.53	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	49	0.49	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	490	0.42	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)	1.96	7.16	-11.76	2	6	0	78	277.287	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150765
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 = 150765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150765&filter.purchasability=annotated

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<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": "150765"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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