ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13675601

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	93	0.47	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	860	0.40	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	860	0.40	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	860	0.40	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	860	0.40	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	860	0.40	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	860	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	119.2	0.46	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	860	0.40	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	860	0.40	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	860	0.40	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	860	0.40	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	860	0.40	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	860	0.40	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	119.2	0.46	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	860	0.40	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	860	0.40	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	860	0.40	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	860	0.40	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	860	0.40	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	860	0.40	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	10.77	-14.57	0	5	0	52	276.299	1	↓ MOL2 SDF SMILES Flexibase

13675603

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	25	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	18	0.42	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	18	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)	4.03	14.18	-13.72	0	5	0	52	338.37	2	↓ MOL2 SDF SMILES Flexibase

13675607

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	813	0.43	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6300	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	813	0.43	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	813	0.43	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	6300	0.36	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)	1.89	9.8	-17.1	0	6	0	65	266.26	1	↓ MOL2 SDF SMILES Flexibase

13675609

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	233	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	233	0.46	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	233	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)	2.54	9.87	-15.04	0	5	0	52	282.328	1	↓ MOL2 SDF SMILES Flexibase

13675610

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	315	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	315	0.36	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	315	0.36	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)	3.17	13.2	-15.82	0	6	0	65	328.331	2	↓ MOL2 SDF SMILES Flexibase

13675612

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	990	0.32	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1236	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	990	0.32	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	990	0.32	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	1236	0.32	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)	3.49	13.69	-18	0	6	0	65	342.358	3	↓ MOL2 SDF SMILES Flexibase

13675614

Analogs

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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)	4.87	15.5	-14.34	0	5	0	52	366.424	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222870
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 = 222870 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222870&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": "222870"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

Analogs

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Physical Representations

Analogs

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results