ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13798213

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
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	844	0.43	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	844	0.43	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	844	0.43	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	844	0.43	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	844	0.43	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	844	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	844.2	0.43	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	844.2	0.43	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	844.2	0.43	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	844.2	0.43	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	844.2	0.43	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	844.2	0.43	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	844.2	0.43	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	844.2	0.43	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	844.2	0.43	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	844.2	0.43	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	844.2	0.43	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	844.2	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)	0.88	3.83	-34.4	1	8	0	102	291.654	1	↓ MOL2 SDF SMILES Flexibase

13798216

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
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	62	0.50	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	62	0.50	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	62	0.50	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	62	0.50	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	62	0.50	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	62	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	61.5	0.50	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	61.5	0.50	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	61.5	0.50	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	61.5	0.50	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	61.5	0.50	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	61.5	0.50	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	61.5	0.50	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	61.5	0.50	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	61.5	0.50	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	61.5	0.50	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	61.5	0.50	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	61.5	0.50	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)	2.98	7.73	-14.29	0	6	0	61	285.694	1	↓ MOL2 SDF SMILES Flexibase

13798219

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
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	10.3	0.56	Binding ≤ 1μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	10.3	0.56	Binding ≤ 1μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	10.3	0.56	Binding ≤ 1μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	10.3	0.56	Binding ≤ 1μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	10.3	0.56	Binding ≤ 1μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	10.3	0.56	Binding ≤ 1μM
GBRA1_BOVIN	P08219	GABA Receptor Alpha-1 Subunit, Bovin	10.3	0.56	Binding ≤ 10μM
GBRA2_BOVIN	P10063	GABA Receptor Alpha-2 Subunit, Bovin	10.3	0.56	Binding ≤ 10μM
GBRA3_BOVIN	P10064	GABA Receptor Alpha-3 Subunit, Bovin	10.3	0.56	Binding ≤ 10μM
GBRA4_BOVIN	P20237	GABA Receptor Alpha-4 Subunit, Bovin	10.3	0.56	Binding ≤ 10μM
GBRB1_BOVIN	P08220	GABA Receptor Beta-1 Subunit, Bovin	10.3	0.56	Binding ≤ 10μM
GBRG2_BOVIN	P22300	GABA Receptor Gamma-2 Subunit, Bovin	10.3	0.56	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)	3.88	7.52	-14.87	0	5	0	56	302.746	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228372
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 = 228372 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=228372&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": "228372"        

    });
</script>

ZINC 12

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Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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