ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36107859

Analogs

33953396
33953397
33953398
34953148

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AT12A-1-E	Potassium-transporting ATPase Alpha Chain 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.34	Binding ≤ 10μM
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT12A_HUMAN	P54707	Potassium-transporting ATPase Alpha Chain 2, Human	100	0.34	Binding ≤ 1μM
AT12A_HUMAN	P54707	Potassium-transporting ATPase Alpha Chain 2, Human	100	0.34	Binding ≤ 10μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	5000	0.26	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	5000	0.26	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	5000	0.26	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	5000	0.26	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	5000	0.26	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	5000	0.26	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	5000	0.26	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	5000	0.26	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)	3.75	9.71	-40.81	2	5	1	68	406.587	5	↓ MOL2 SDF SMILES Flexibase

37245831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.04	7.9	-11.39	1	6	0	90	392.492	4	↓ MOL2 SDF SMILES Flexibase

37245834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.04	7.76	-11.4	1	6	0	90	392.492	4	↓ MOL2 SDF SMILES Flexibase

37245837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.04	8.06	-10.64	1	6	0	90	392.492	4	↓ MOL2 SDF SMILES Flexibase

37245840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.04	7.97	-11.1	1	6	0	90	392.492	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52172
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 = 52172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52172&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": "52172"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results