ZINC 12

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)	4.61	11.63	-15.69	1	4	0	55	353.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.61	11.85	-36.17	2	4	1	56	354.433	3	↓ MOL2 SDF SMILES Flexibase

13672121

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38544029

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	310	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	310	0.31	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	310	0.31	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)	3.46	9.91	-20.19	1	6	0	73	385.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	10.12	-41.03	2	6	1	75	386.431	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150796
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 = 150796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=150796&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": "150796"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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