ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13681964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012930 DNC012930

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-5-E	GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1870	0.67	Binding ≤ 10μM
GBRB3-3-E	GABA Receptor Beta-3 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	1870	0.67	Binding ≤ 10μM
GBRG2-4-E	GABA Receptor Gamma-2 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	1870	0.67	Binding ≤ 10μM
Z104301-2-O	GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other	Other	1300	0.69	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_RAT	P62813	GABA Receptor Alpha-1 Subunit, Rat	1870	0.67	Binding ≤ 10μM
GBRB3_RAT	P63079	GABA Receptor Beta-3 Subunit, Rat	1870	0.67	Binding ≤ 10μM
GBRG2_RAT	P18508	GABA Receptor Gamma-2 Subunit, Rat	1870	0.67	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	1300	0.69	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)	0.56	0.67	-63.99	3	3	1	49	185.272	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	0.03	-80.35	2	3	0	53	184.264	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	-0.71	-48.1	3	3	1	50	185.272	1	↓ MOL2 SDF SMILES Flexibase

13681967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006217 DNC006217

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-5-E	GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	2200	0.61	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	2200	0.61	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	2200	0.61	Binding ≤ 10μM
GBRA1-2-E	GABA Receptor Alpha-1 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	2880	0.60	Functional ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2880	0.60	Functional ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2880	0.60	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_RAT	P62813	GABA Receptor Alpha-1 Subunit, Rat	2200	0.61	Binding ≤ 10μM
GBRB3_RAT	P63079	GABA Receptor Beta-3 Subunit, Rat	2200	0.61	Binding ≤ 10μM
GBRG2_RAT	P18508	GABA Receptor Gamma-2 Subunit, Rat	2200	0.61	Binding ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	2880	0.60	Functional ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	2880	0.60	Functional ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	2880	0.60	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)	0.93	1.25	-64.16	3	3	1	49	199.299	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.62	-81.19	2	3	0	53	198.291	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	-0.11	-48.49	3	3	1	50	199.299	1	↓ MOL2 SDF SMILES Flexibase

13681970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006216 DNC006216

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-5-E	GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	440	0.59	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	440	0.59	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	440	0.59	Binding ≤ 10μM
GBRA1-2-E	GABA Receptor Alpha-1 Subunit (cluster #2 Of 5), Eukaryotic	Eukaryotes	230	0.62	Functional ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.62	Functional ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.62	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_RAT	P62813	GABA Receptor Alpha-1 Subunit, Rat	440	0.59	Binding ≤ 1μM
GBRB3_RAT	P63079	GABA Receptor Beta-3 Subunit, Rat	440	0.59	Binding ≤ 1μM
GBRG2_RAT	P18508	GABA Receptor Gamma-2 Subunit, Rat	440	0.59	Binding ≤ 1μM
GBRA1_RAT	P62813	GABA Receptor Alpha-1 Subunit, Rat	440	0.59	Binding ≤ 10μM
GBRB3_RAT	P63079	GABA Receptor Beta-3 Subunit, Rat	440	0.59	Binding ≤ 10μM
GBRG2_RAT	P18508	GABA Receptor Gamma-2 Subunit, Rat	440	0.59	Binding ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	230	0.62	Functional ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	230	0.62	Functional ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	230	0.62	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)	1.79	2.85	-65.43	3	3	1	49	227.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.22	-83.14	2	3	0	53	226.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	1.42	-49.06	3	3	1	50	227.353	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225341
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 = 225341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225341&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": "225341"        

    });
</script>

ZINC 12

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Physical Representations

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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

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