ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13677387

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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	2740	0.39	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5160	0.37	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.61	Functional ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.61	Functional ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.61	Functional ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.61	Functional ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.61	Functional ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.61	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	6	0.58	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	14.5	0.55	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	14.5	0.55	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	14.5	0.55	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	14.5	0.55	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	14.5	0.55	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	14.5	0.55	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	2740	0.39	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	3660	0.38	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	5160	0.37	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	6	0.58	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	14.5	0.55	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	14.5	0.55	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	14.5	0.55	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	14.5	0.55	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	14.5	0.55	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	14.5	0.55	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	1.8	0.61	Functional ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	1.8	0.61	Functional ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	1.8	0.61	Functional ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	1.8	0.61	Functional ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	1.8	0.61	Functional ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	1.8	0.61	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)	2.28	5.45	-15.68	1	6	0	76	286.678	1	↓ MOL2 SDF SMILES Flexibase

13677399

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	1926	0.42	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4750	0.39	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	33	0.55	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	71	0.53	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	71	0.53	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	71	0.53	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	71	0.53	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	71	0.53	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	71	0.53	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.64	Functional ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.64	Functional ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.64	Functional ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.64	Functional ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.64	Functional ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.64	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	33	0.55	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	71.2	0.53	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	71.2	0.53	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	71.2	0.53	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	71.2	0.53	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	71.2	0.53	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	71.2	0.53	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	1926	0.42	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	1130	0.44	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	4750	0.39	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	33	0.55	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	71.2	0.53	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	71.2	0.53	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	71.2	0.53	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	71.2	0.53	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	71.2	0.53	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	71.2	0.53	Binding ≤ 10μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	1.8	0.64	Functional ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	1.8	0.64	Functional ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	1.8	0.64	Functional ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	1.8	0.64	Functional ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	1.8	0.64	Functional ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	1.8	0.64	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)	1.62	4.94	-16.71	1	6	0	76	252.233	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223721
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 = 223721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "ring.id": "223721"        

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ZINC 12

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Physical Representations

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Structural Results Found: (before additional filtering)

SQL Query Was

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