UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,6S)-6-[[(3S,5S,8S,9R,10S,13R,14R,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1 (2S,3S,4S,6S)-6-[[(3S,5S,8S,9R,1…

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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 60 0.30 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 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 400 0.26 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 400 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 -0.39 -10.74 5 7 0 120 482.658 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,6S)-6-[[(3S,5S,8S,9R,10S,13R,14R,17R)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1 (2S,3S,4S,6S)-6-[[(3S,5S,8S,9R,1…

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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 60 0.30 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 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 400 0.26 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 400 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 1.04 -9.52 5 7 0 120 482.658 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,6S)-6-[[(3S,5S,8S,9R,10S,13R,14R,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1 (2S,3S,4S,6S)-6-[[(3S,5S,8S,9R,1…

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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 60 0.30 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 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 400 0.26 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 400 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 -0.14 -10.25 5 7 0 120 482.658 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,6S)-6-[[(3S,5S,8S,9R,10S,13R,14R,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1 (2S,3S,4S,6S)-6-[[(3S,5S,8S,9R,1…

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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 60 0.30 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.30 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 400 0.26 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 400 0.26 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 400 0.26 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 400 0.26 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 400 0.26 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 400 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 -0.69 -11.98 5 7 0 120 482.658 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-nitroethyl)-1,2,3 (2R,3S,4S,5R,6R)-2-[[(3S,5R,8R,9…

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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 45 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.29 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 45 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 45 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 45 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 45 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 45 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 45 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 45 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 4.94 -13.13 4 9 0 145 511.656 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-nitroethyl)-1,2,3 (2R,3S,4S,5R,6S)-2-[[(3S,5R,8R,9…

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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 45 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.29 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 45 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 45 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 45 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 45 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 45 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 45 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 45 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 4.11 -11 4 9 0 145 511.656 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5R,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-nitroethyl)-1,2,3 (2R,3R,4S,5R,6R)-2-[[(3S,5R,8R,9…

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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 45 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.29 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 45 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 45 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 45 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 45 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 45 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 45 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 45 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 3.96 -11.82 4 9 0 145 511.656 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-nitroethyl)-1,2,3 (2R,3R,4S,5R,6S)-2-[[(3S,5R,8R,9…

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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 45 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.29 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 45 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 45 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 45 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 45 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 45 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 45 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 45 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 45 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 45 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 45 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 3.53 -12.23 4 9 0 145 511.656 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-(hydroxymethyl)-10,13-dimethyl-1,2,3,4 (2R,3S,4R,6R)-6-[[(3S,5R,8R,9S,1…

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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 610 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 610 0.27 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 610 0.27 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 610 0.27 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 610 0.27 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 610 0.27 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 610 0.27 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 610 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 610 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 1.35 -8.58 4 6 0 99 452.632 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-(hydroxymethyl)-10,13-dimethyl-1,2,3,4 (2S,3S,4R,6R)-6-[[(3S,5R,8R,9S,1…

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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 610 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 610 0.27 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 610 0.27 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 610 0.27 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 610 0.27 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 610 0.27 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 610 0.27 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 610 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 610 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 1.01 -8.46 4 6 0 99 452.632 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,6R)-6-[[(3S,5R,8S,9S,10S,13R,14S,17S)-14-hydroxy-17-(hydroxymethyl)-10,13-dimethyl-1,2,3,4 (2R,3S,4R,6R)-6-[[(3S,5R,8S,9S,1…

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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 610 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 610 0.27 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 610 0.27 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 610 0.27 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 610 0.27 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 610 0.27 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 610 0.27 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 610 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 610 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 0.99 -8.69 4 6 0 99 452.632 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,6R)-6-[[(3S,5R,8S,9S,10S,13R,14S,17S)-14-hydroxy-17-(hydroxymethyl)-10,13-dimethyl-1,2,3,4 (2S,3S,4R,6R)-6-[[(3S,5R,8S,9S,1…

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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 610 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 610 0.27 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 610 0.27 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 610 0.27 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 610 0.27 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 610 0.27 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 610 0.27 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 610 0.27 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 610 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 610 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 610 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 610 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 0.65 -8.63 4 6 0 99 452.632 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3, (2R,3S,4S,5R,6R)-2-[[(3S,5R,8R,9…

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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 12 0.32 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.32 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 12 0.32 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 12 0.32 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 12 0.32 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 12 0.32 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 12 0.32 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 12 0.32 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 12 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 4.06 -11.43 4 9 0 145 497.629 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3, (2R,3S,4S,5R,6S)-2-[[(3S,5R,8R,9…

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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 12 0.32 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.32 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 12 0.32 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 12 0.32 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 12 0.32 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 12 0.32 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 12 0.32 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 12 0.32 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 12 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 3.23 -9.44 4 9 0 145 497.629 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5R,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3, (2R,3R,4S,5R,6R)-2-[[(3S,5R,8R,9…

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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 12 0.32 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.32 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 12 0.32 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 12 0.32 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 12 0.32 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 12 0.32 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 12 0.32 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 12 0.32 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 12 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 3.08 -10.26 4 9 0 145 497.629 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3, (2R,3R,4S,5R,6S)-2-[[(3S,5R,8R,9…

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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 12 0.32 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.32 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 12 0.32 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 12 0.32 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 12 0.32 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 12 0.32 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 12 0.32 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 12 0.32 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 12 0.32 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 12 0.32 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 12 0.32 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 12 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 2.65 -10.62 4 9 0 145 497.629 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-(hydroxymethyl)-10,13-dimethyl-1,2, (2R,3S,4S,5R,6R)-2-[[(3S,5R,8R,9…

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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 360 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.27 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 360 0.27 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 360 0.27 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 360 0.27 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 360 0.27 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 360 0.27 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 360 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 360 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 0.53 -10.51 5 7 0 120 468.631 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-(hydroxymethyl)-10,13-dimethyl-1,2, (2R,3S,4S,5R,6S)-2-[[(3S,5R,8R,9…

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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 360 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.27 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 360 0.27 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 360 0.27 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 360 0.27 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 360 0.27 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 360 0.27 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 360 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 360 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 -0.3 -8.38 5 7 0 120 468.631 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5R,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-(hydroxymethyl)-10,13-dimethyl-1,2, (2R,3R,4S,5R,6R)-2-[[(3S,5R,8R,9…

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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 360 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.27 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 360 0.27 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 360 0.27 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 360 0.27 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 360 0.27 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 360 0.27 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 360 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 360 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 -0.45 -9.18 5 7 0 120 468.631 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-(hydroxymethyl)-10,13-dimethyl-1,2, (2R,3R,4S,5R,6S)-2-[[(3S,5R,8R,9…

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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 360 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.27 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 360 0.27 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 360 0.27 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 360 0.27 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 360 0.27 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 360 0.27 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 360 0.27 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 360 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 360 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 360 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 360 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 -0.88 -9.55 5 7 0 120 468.631 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3,4,5 (2R,3S,4R,6R)-6-[[(3S,5R,8R,9S,1…

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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 88 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.29 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 88 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 88 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 88 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 88 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 88 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 88 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 88 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 4.88 -9.64 3 8 0 125 481.63 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3,4,5 (2S,3S,4R,6R)-6-[[(3S,5R,8R,9S,1…

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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 88 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.29 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 88 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 88 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 88 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 88 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 88 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 88 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 88 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 4.54 -9.56 3 8 0 125 481.63 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,6R)-6-[[(3S,5R,8S,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3,4,5 (2R,3S,4R,6R)-6-[[(3S,5R,8S,9S,1…

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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 88 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.29 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 88 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 88 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 88 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 88 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 88 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 88 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 88 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 4.52 -9.74 3 8 0 125 481.63 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,6R)-6-[[(3S,5R,8S,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3,4,5 (2S,3S,4R,6R)-6-[[(3S,5R,8S,9S,1…

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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 88 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.29 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 88 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 88 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 88 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 88 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 88 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 88 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 88 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 88 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 88 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 88 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 4.18 -9.64 3 8 0 125 481.63 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-(aminomethyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5 (2R,3S,4R,6R)-6-[[(3S,5R,8R,9S,1…

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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 270 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.29 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 270 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 270 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 270 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 270 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 270 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 270 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 270 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 1.99 -47.57 6 6 1 107 452.656 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-(aminomethyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5 (2S,3S,4R,6R)-6-[[(3S,5R,8R,9S,1…

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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 270 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.29 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 270 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 270 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 270 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 270 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 270 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 270 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 270 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 1.65 -47.54 6 6 1 107 452.656 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,6R)-6-[[(3S,5R,8S,9S,10S,13R,14S,17S)-17-(aminomethyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5 (2R,3S,4R,6R)-6-[[(3S,5R,8S,9S,1…

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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 270 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.29 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 270 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 270 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 270 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 270 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 270 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 270 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 270 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 1.62 -46.83 6 6 1 107 452.656 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,6R)-6-[[(3S,5R,8S,9S,10S,13R,14S,17S)-17-(aminomethyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5 (2S,3S,4R,6R)-6-[[(3S,5R,8S,9S,1…

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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 270 0.29 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 270 0.29 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.29 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 270 0.29 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 270 0.29 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 270 0.29 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 270 0.29 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 270 0.29 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 270 0.29 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 270 0.29 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 270 0.29 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 270 0.29 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 270 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 1.28 -46.76 6 6 1 107 452.656 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihy 2-hydroxy-1-[(3S,5R,8R,9S,10S,13…

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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 1070 0.24 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1070 0.24 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 1070 0.24 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 1070 0.24 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 1070 0.24 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 2.08 -17.38 5 8 0 137 496.641 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihy 2-hydroxy-1-[(3S,5R,8R,9S,10S,13…

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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 1070 0.24 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1070 0.24 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 1070 0.24 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 1070 0.24 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 1070 0.24 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 1.27 -15.55 5 8 0 137 496.641 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihy 2-hydroxy-1-[(3S,5R,8R,9S,10S,13…

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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 1070 0.24 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1070 0.24 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 1070 0.24 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 1070 0.24 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 1070 0.24 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 1.1 -16.34 5 8 0 137 496.641 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R,6S)-3,4,5-trihy 2-hydroxy-1-[(3S,5R,8R,9S,10S,13…

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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 1070 0.24 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1070 0.24 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 1070 0.24 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 1070 0.24 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 1070 0.24 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 0.68 -16.68 5 8 0 137 496.641 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-(aminomethyl)-14-hydroxy-10,13-dimethyl-1,2,3, (2R,3S,4S,5R,6R)-2-[[(3S,5R,8R,9…

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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 99 0.30 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.30 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 99 0.30 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 99 0.30 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 99 0.30 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 99 0.30 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 99 0.30 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 99 0.30 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 99 0.30 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 1.17 -49.33 7 7 1 127 468.655 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-(aminomethyl)-14-hydroxy-10,13-dimethyl-1,2,3, (2R,3S,4S,5R,6S)-2-[[(3S,5R,8R,9…

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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 99 0.30 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.30 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 99 0.30 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 99 0.30 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 99 0.30 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 99 0.30 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 99 0.30 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 99 0.30 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 99 0.30 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 0.34 -47.18 7 7 1 127 468.655 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5R,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-(aminomethyl)-14-hydroxy-10,13-dimethyl-1,2,3, (2R,3R,4S,5R,6R)-2-[[(3S,5R,8R,9…

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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 99 0.30 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.30 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 99 0.30 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 99 0.30 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 99 0.30 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 99 0.30 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 99 0.30 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 99 0.30 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 99 0.30 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 0.18 -48.3 7 7 1 127 468.655 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-(aminomethyl)-14-hydroxy-10,13-dimethyl-1,2,3, (2R,3R,4S,5R,6S)-2-[[(3S,5R,8R,9…

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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 99 0.30 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.30 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.30 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 99 0.30 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 99 0.30 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 99 0.30 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 99 0.30 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 99 0.30 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 99 0.30 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 99 0.30 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 99 0.30 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 99 0.30 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 99 0.30 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 -0.24 -48.67 7 7 1 127 468.655 3 ↓

Analogs

8382415
8382415
8382416
8382416
8382417
8382417

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11 [2-[(3R,5S,8R,9S,10S,13S,14S,17S…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.79 14.96 -9.33 0 5 0 62 472.666 7 ↓

Analogs

8382415
8382415
8382416
8382416
8382417
8382417

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11 [2-[(3S,5S,8R,9S,10S,13S,14S,17S…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.79 15.01 -9.59 0 5 0 62 472.666 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11,12 [(3R,5S,8R,9S,10S,13S,14S,17S)-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.48 9.62 -4.98 1 3 0 39 390.608 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11,12 [(3S,5S,8R,9S,10S,13S,14S,17S)-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.48 9.59 -4.26 1 3 0 39 390.608 3 ↓

Analogs

8382433
8382433
8382434
8382434
8382435
8382435

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16 (2S)-2-[[(3R,5S,8R,9S,10S,13S,14…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.12 13.75 -3.14 0 2 0 18 500.505 3 ↓

Analogs

8382433
8382433
8382434
8382434
8382435
8382435

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16 (2S)-2-[[(3S,5S,8R,9S,10S,13S,14…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.12 13.75 -2.7 0 2 0 18 500.505 3 ↓

Analogs

4104913
4104913
4104914
4104914
4104915
4104915

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2S)-tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11, 2-[(3R,5S,8S,9S,10S,13R,14S,17R)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.20 12.68 -7.18 0 3 0 36 402.619 4 ↓

Analogs

4104913
4104913
4104914
4104914
4104915
4104915

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2S)-tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11, 2-[(3S,5S,8S,9S,10S,13R,14S,17R)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.20 12.67 -6.68 0 3 0 36 402.619 4 ↓

Parameters Provided:

ring.id = 52146
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 = 52146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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