ZINC 12

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ZINC Item

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36107817

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
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	650	0.20	Binding ≤ 1μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	650	0.20	Binding ≤ 1μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	650	0.20	Binding ≤ 1μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	650	0.20	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	650	0.20	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	650	0.20	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)	1.40	-3.54	-15.24	7	11	0	179	628.8	7	↓ MOL2 SDF SMILES Flexibase

36107819

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
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	650	0.20	Binding ≤ 1μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	650	0.20	Binding ≤ 1μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	650	0.20	Binding ≤ 1μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	650	0.20	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	650	0.20	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	650	0.20	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)	1.40	-2.11	-13.46	7	11	0	179	628.8	7	↓ MOL2 SDF SMILES Flexibase

36107821

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
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	650	0.20	Binding ≤ 1μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	650	0.20	Binding ≤ 1μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	650	0.20	Binding ≤ 1μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	650	0.20	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	650	0.20	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	650	0.20	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)	1.40	-3.3	-14.16	7	11	0	179	628.8	7	↓ MOL2 SDF SMILES Flexibase

36107822

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
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	650	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	650	0.20	Binding ≤ 1μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	650	0.20	Binding ≤ 1μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	650	0.20	Binding ≤ 1μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	650	0.20	Binding ≤ 1μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	650	0.20	Binding ≤ 1μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	650	0.20	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	650	0.20	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	650	0.20	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	650	0.20	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	650	0.20	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)	1.40	-3.85	-16.16	7	11	0	179	628.8	7	↓ MOL2 SDF SMILES Flexibase

36107852

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
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	800	0.19	Binding ≤ 1μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	800	0.19	Binding ≤ 1μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	800	0.19	Binding ≤ 1μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	800	0.19	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	800	0.19	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	800	0.19	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)	1.21	-0.13	-17.8	6	11	0	175	626.784	7	↓ MOL2 SDF SMILES Flexibase

36107853

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
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	800	0.19	Binding ≤ 1μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	800	0.19	Binding ≤ 1μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	800	0.19	Binding ≤ 1μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	800	0.19	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	800	0.19	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	800	0.19	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)	1.21	-1.5	-16.61	6	11	0	175	626.784	7	↓ MOL2 SDF SMILES Flexibase

36107854

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
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	800	0.19	Binding ≤ 1μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	800	0.19	Binding ≤ 1μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	800	0.19	Binding ≤ 1μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	800	0.19	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	800	0.19	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	800	0.19	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)	1.21	-1.8	-15.29	6	11	0	175	626.784	7	↓ MOL2 SDF SMILES Flexibase

36107855

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
AT1A1-2-E	Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A2-2-E	Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A3-2-E	Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1A4-2-E	Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B1-2-E	Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B2-2-E	Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
AT1B3-2-E	Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM
ATNG-1-E	Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	800	0.19	Binding ≤ 1μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	800	0.19	Binding ≤ 1μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	800	0.19	Binding ≤ 1μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	800	0.19	Binding ≤ 1μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	800	0.19	Binding ≤ 1μM
AT1A1_HUMAN	P05023	Sodium/potassium-transporting ATPase Alpha-1 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A2_HUMAN	P50993	Sodium/potassium-transporting ATPase Alpha-2 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A3_HUMAN	P13637	Sodium/potassium-transporting ATPase Alpha-3 Chain, Human	800	0.19	Binding ≤ 10μM
AT1A4_HUMAN	Q13733	Sodium/potassium-transporting ATPase Alpha-4 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B1_PIG	P05027	Sodium/potassium-transporting ATPase Beta-1 Chain, Pig	800	0.19	Binding ≤ 10μM
AT1B1_HUMAN	P05026	Sodium/potassium-transporting ATPase Beta-1 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B2_HUMAN	P14415	Sodium/potassium-transporting ATPase Beta-2 Chain, Human	800	0.19	Binding ≤ 10μM
AT1B3_HUMAN	P54709	Sodium/potassium-transporting ATPase Beta-3 Chain, Human	800	0.19	Binding ≤ 10μM
ATNG_HUMAN	P54710	Sodium/potassium-transporting ATPase Gamma Chain, Human	800	0.19	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)	1.21	-1.54	-18.37	6	11	0	175	626.784	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52151
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 = 52151 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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