ZINC 12

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	496	0.46	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	147	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	496	0.46	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	146.5	0.50	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	496	0.46	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	146.5	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)	1.11	3.71	-14.75	3	6	0	86	254.297	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.10	3.81	-19.18	3	6	0	86	254.297	1	↓ MOL2 SDF SMILES Flexibase

13678097

Analogs

Draw Identity 99% 90% 80% 70%

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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	966	0.42	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	329	0.45	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	135	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	966	0.42	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	329	0.45	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	135	0.48	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	966	0.42	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	329	0.45	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	135	0.48	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)	1.68	4.34	-14.26	3	6	0	86	268.324	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.68	4.44	-18.74	3	6	0	86	268.324	2	↓ MOL2 SDF SMILES Flexibase

13678099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: triethylBLAH triethylBLAH

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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	46	0.49	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	720	0.41	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	104	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	46	0.49	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	720	0.41	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	104.2	0.47	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	46	0.49	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	720	0.41	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	104.2	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)	2.25	4.98	-13.72	3	6	0	86	282.351	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.25	5.08	-18.34	3	6	0	86	282.351	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223916
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 = 223916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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        "ring.id": "223916"        

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ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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