ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13675599

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	85	0.49	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2900	0.39	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	53	0.51	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	53	0.51	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	53	0.51	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	53	0.51	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	53	0.51	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	53	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	141.2	0.48	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	53	0.51	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	53	0.51	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	53	0.51	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	53	0.51	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	53	0.51	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	53	0.51	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	141.2	0.48	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	2900	0.39	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	53	0.51	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	53	0.51	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	53	0.51	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	53	0.51	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	53	0.51	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	53	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)	3.14	7.99	-43.47	0	5	-1	66	261.264	1	↓ MOL2 SDF SMILES Flexibase

13675616

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	249	0.44	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1300	0.39	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	249	0.44	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	74	0.48	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	74	0.48	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	74	0.48	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	74	0.48	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	74	0.48	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	74	0.48	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	249	0.44	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	1300	0.39	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	74	0.48	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	74	0.48	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	74	0.48	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	74	0.48	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	74	0.48	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	74	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)	2.66	5.06	-42.52	1	6	-1	86	277.263	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.25	8.02	-16.77	2	6	0	83	278.271	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.86	-33.91	1	6	-1	81	277.263	0	↓ MOL2 SDF SMILES Flexibase

13675618

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	470	0.40	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3500	0.35	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	170	0.43	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	170	0.43	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	170	0.43	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	170	0.43	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	170	0.43	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	170	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	470	0.40	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	170	0.43	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	170	0.43	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	170	0.43	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	170	0.43	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	170	0.43	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	170	0.43	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	470	0.40	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3500	0.35	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	170	0.43	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	170	0.43	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	170	0.43	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	170	0.43	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	170	0.43	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	170	0.43	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)	2.17	2.99	-43.97	2	7	-1	107	293.262	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.28	6.93	-47.89	2	7	-1	106	293.262	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	6.15	-12.64	3	7	0	103	294.27	0	↓ MOL2 SDF SMILES Flexibase

13675620

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	1780	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	1780	0.34	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)	2.79	7.23	-42.94	0	7	-1	85	321.316	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222865
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 = 222865 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222865&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": "222865"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

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Physical Representations

Analogs

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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