ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539842

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	1153	0.21	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	105	0.25	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	41	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	105	0.25	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	1153	0.21	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	105	0.25	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	10	0.29	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)	5.86	13.98	-19.36	2	6	0	84	541.648	9	↓ MOL2 SDF SMILES Flexibase

64549640

Analogs

Draw Identity 99% 90% 80% 70%

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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	101	0.27	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3509	0.21	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.29	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	61	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	101	0.27	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	37	0.29	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	101	0.27	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3509	0.21	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	37	0.29	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	21	0.30	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)	4.69	12.77	-19.58	2	6	0	84	495.604	9	↓ MOL2 SDF SMILES Flexibase

64549879

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
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	170	0.26	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	486	0.24	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	170	0.26	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	486	0.24	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	170	0.26	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	486	0.24	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	320	0.25	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)	5.25	13.62	-20.31	2	6	0	84	509.631	9	↓ MOL2 SDF SMILES Flexibase

64550042

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
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	15	0.30	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2439	0.21	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.29	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	15	0.30	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	28	0.29	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	15	0.30	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	2439	0.21	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	28	0.29	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	1.7	0.33	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)	5.25	13.61	-20.35	2	6	0	84	509.631	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366589
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 = 366589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366589&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": "366589"        

    });
</script>

ZINC 12

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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