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Patent code US10668094

Compile Data Set for Download or QSAR
Found 92 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444975
PNG
(US10668094, Compound DMcP-(cyclic) | US10668094, C...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-21-46(22-27-6-7-27)15-12-38(53-24)57-41-25(2)55-40(20-35(41)48)58-42-26(3)54-39(19-34(42)47)56-30-10-13-43(4)29(17-30)8-9-32-33(43)18-36(49)44(5)31(11-14-45(32,44)51)28-16-37(50)52-23-28/h16,24-27,29-36,38-42,47-49,51H,6-15,17-23H2,1-5H3/t24?,25-,26-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
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PC cid
PC sid
UniChem
US Patent
3.70n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444991
PNG
(US10668094, Compound DMDMcB-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC(C)(C)C3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C48H77NO12/c1-26-23-49(24-29-21-45(4,5)22-29)15-12-40(56-26)60-43-27(2)58-42(20-37(43)51)61-44-28(3)57-41(19-36(44)50)59-32-10-13-46(6)31(17-32)8-9-34-35(46)18-38(52)47(7)33(11-14-48(34,47)54)30-16-39(53)55-25-30/h16,26-29,31-38,40-44,50-52,54H,8-15,17-25H2,1-7H3/t26?,27-,28-,31?,32-,33+,34?,35?,36-,37-,38-,40?,41-,42-,43+,44+,46-,47-,48-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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UniChem
US Patent
3.90n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444840
PNG
(US10668094, Compound DcB-(cyclic) | US10668094, Co...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-22-46(29-7-6-8-29)16-13-38(53-24)57-41-25(2)55-40(21-35(41)48)58-42-26(3)54-39(20-34(42)47)56-30-11-14-43(4)28(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)27-17-37(50)52-23-27/h17,24-26,28-36,38-42,47-49,51H,6-16,18-23H2,1-5H3/t24?,25-,26-,28?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
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US Patent
4n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444975
PNG
(US10668094, Compound DMcP-(cyclic) | US10668094, C...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-21-46(22-27-6-7-27)15-12-38(53-24)57-41-25(2)55-40(20-35(41)48)58-42-26(3)54-39(19-34(42)47)56-30-10-13-43(4)29(17-30)8-9-32-33(43)18-36(49)44(5)31(11-14-45(32,44)51)28-16-37(50)52-23-28/h16,24-27,29-36,38-42,47-49,51H,6-15,17-23H2,1-5H3/t24?,25-,26-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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PC cid
PC sid
UniChem
US Patent
4.20n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444840
PNG
(US10668094, Compound DcB-(cyclic) | US10668094, Co...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-22-46(29-7-6-8-29)16-13-38(53-24)57-41-25(2)55-40(21-35(41)48)58-42-26(3)54-39(20-34(42)47)56-30-11-14-43(4)28(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)27-17-37(50)52-23-27/h17,24-26,28-36,38-42,47-49,51H,6-16,18-23H2,1-5H3/t24?,25-,26-,28?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
4.30n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444975
PNG
(US10668094, Compound DMcP-(cyclic) | US10668094, C...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-21-46(22-27-6-7-27)15-12-38(53-24)57-41-25(2)55-40(20-35(41)48)58-42-26(3)54-39(19-34(42)47)56-30-10-13-43(4)29(17-30)8-9-32-33(43)18-36(49)44(5)31(11-14-45(32,44)51)28-16-37(50)52-23-28/h16,24-27,29-36,38-42,47-49,51H,6-15,17-23H2,1-5H3/t24?,25-,26-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
4.30n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444991
PNG
(US10668094, Compound DMDMcB-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC(C)(C)C3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C48H77NO12/c1-26-23-49(24-29-21-45(4,5)22-29)15-12-40(56-26)60-43-27(2)58-42(20-37(43)51)61-44-28(3)57-41(19-36(44)50)59-32-10-13-46(6)31(17-32)8-9-34-35(46)18-38(52)47(7)33(11-14-48(34,47)54)30-16-39(53)55-25-30/h16,26-29,31-38,40-44,50-52,54H,8-15,17-25H2,1-7H3/t26?,27-,28-,31?,32-,33+,34?,35?,36-,37-,38-,40?,41-,42-,43+,44+,46-,47-,48-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
5.10n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444840
PNG
(US10668094, Compound DcB-(cyclic) | US10668094, Co...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-22-46(29-7-6-8-29)16-13-38(53-24)57-41-25(2)55-40(21-35(41)48)58-42-26(3)54-39(20-34(42)47)56-30-11-14-43(4)28(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)27-17-37(50)52-23-27/h17,24-26,28-36,38-42,47-49,51H,6-16,18-23H2,1-5H3/t24?,25-,26-,28?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
5.30n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444840
PNG
(US10668094, Compound DcB-(cyclic) | US10668094, Co...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-22-46(29-7-6-8-29)16-13-38(53-24)57-41-25(2)55-40(21-35(41)48)58-42-26(3)54-39(20-34(42)47)56-30-11-14-43(4)28(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)27-17-37(50)52-23-27/h17,24-26,28-36,38-42,47-49,51H,6-16,18-23H2,1-5H3/t24?,25-,26-,28?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
5.40n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444975
PNG
(US10668094, Compound DMcP-(cyclic) | US10668094, C...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-21-46(22-27-6-7-27)15-12-38(53-24)57-41-25(2)55-40(20-35(41)48)58-42-26(3)54-39(19-34(42)47)56-30-10-13-43(4)29(17-30)8-9-32-33(43)18-36(49)44(5)31(11-14-45(32,44)51)28-16-37(50)52-23-28/h16,24-27,29-36,38-42,47-49,51H,6-15,17-23H2,1-5H3/t24?,25-,26-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
5.40n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444983
PNG
(US10668094, Compound DBz-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(Cc3ccccc3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C48H71NO12/c1-27-24-49(25-30-9-7-6-8-10-30)18-15-41(56-27)60-44-28(2)58-43(23-38(44)51)61-45-29(3)57-42(22-37(45)50)59-33-13-16-46(4)32(20-33)11-12-35-36(46)21-39(52)47(5)34(14-17-48(35,47)54)31-19-40(53)55-26-31/h6-10,19,27-29,32-39,41-45,50-52,54H,11-18,20-26H2,1-5H3/t27?,28-,29-,32?,33-,34+,35?,36?,37-,38-,39-,41?,42-,43-,44+,45+,46-,47-,48-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
5.60n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444977
PNG
(US10668094, Compound DiB)
Show SMILES CCC(C)N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C45H73NO12/c1-8-24(2)46-16-13-38(53-25(3)22-46)57-41-26(4)55-40(21-35(41)48)58-42-27(5)54-39(20-34(42)47)56-30-11-14-43(6)29(18-30)9-10-32-33(43)19-36(49)44(7)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,24-27,29-36,38-42,47-49,51H,8-16,18-23H2,1-7H3/t24?,25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
5.80n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444840
PNG
(US10668094, Compound DcB-(cyclic) | US10668094, Co...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-22-46(29-7-6-8-29)16-13-38(53-24)57-41-25(2)55-40(21-35(41)48)58-42-26(3)54-39(20-34(42)47)56-30-11-14-43(4)28(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)27-17-37(50)52-23-27/h17,24-26,28-36,38-42,47-49,51H,6-16,18-23H2,1-5H3/t24?,25-,26-,28?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
6n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444983
PNG
(US10668094, Compound DBz-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(Cc3ccccc3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C48H71NO12/c1-27-24-49(25-30-9-7-6-8-10-30)18-15-41(56-27)60-44-28(2)58-43(23-38(44)51)61-45-29(3)57-42(22-37(45)50)59-33-13-16-46(4)32(20-33)11-12-35-36(46)21-39(52)47(5)34(14-17-48(35,47)54)31-19-40(53)55-26-31/h6-10,19,27-29,32-39,41-45,50-52,54H,11-18,20-26H2,1-5H3/t27?,28-,29-,32?,33-,34+,35?,36?,37-,38-,39-,41?,42-,43-,44+,45+,46-,47-,48-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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US Patent
6.80n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444981
PNG
(US10668094, Compound DEcP-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H73NO12/c1-25-23-47(16-12-28-6-7-28)17-13-39(54-25)58-42-26(2)56-41(22-36(42)49)59-43-27(3)55-40(21-35(43)48)57-31-10-14-44(4)30(19-31)8-9-33-34(44)20-37(50)45(5)32(11-15-46(33,45)52)29-18-38(51)53-24-29/h18,25-28,30-37,39-43,48-50,52H,6-17,19-24H2,1-5H3/t25?,26-,27-,30?,31-,32+,33?,34?,35-,36-,37-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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US Patent
7.20n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444975
PNG
(US10668094, Compound DMcP-(cyclic) | US10668094, C...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-21-46(22-27-6-7-27)15-12-38(53-24)57-41-25(2)55-40(20-35(41)48)58-42-26(3)54-39(19-34(42)47)56-30-10-13-43(4)29(17-30)8-9-32-33(43)18-36(49)44(5)31(11-14-45(32,44)51)28-16-37(50)52-23-28/h16,24-27,29-36,38-42,47-49,51H,6-15,17-23H2,1-5H3/t24?,25-,26-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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US Patent
8n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444840
PNG
(US10668094, Compound DcB-(cyclic) | US10668094, Co...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-22-46(29-7-6-8-29)16-13-38(53-24)57-41-25(2)55-40(21-35(41)48)58-42-26(3)54-39(20-34(42)47)56-30-11-14-43(4)28(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)27-17-37(50)52-23-27/h17,24-26,28-36,38-42,47-49,51H,6-16,18-23H2,1-5H3/t24?,25-,26-,28?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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US Patent
8n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444980
PNG
(US10668094, Compound DcP-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H69NO12/c1-23-21-45(28-7-8-28)15-12-37(52-23)56-40-24(2)54-39(20-34(40)47)57-41-25(3)53-38(19-33(41)46)55-29-10-13-42(4)27(17-29)6-9-31-32(42)18-35(48)43(5)30(11-14-44(31,43)50)26-16-36(49)51-22-26/h16,23-25,27-35,37-41,46-48,50H,6-15,17-22H2,1-5H3/t23?,24-,25-,27?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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UniChem
US Patent
8.10n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444991
PNG
(US10668094, Compound DMDMcB-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC(C)(C)C3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C48H77NO12/c1-26-23-49(24-29-21-45(4,5)22-29)15-12-40(56-26)60-43-27(2)58-42(20-37(43)51)61-44-28(3)57-41(19-36(44)50)59-32-10-13-46(6)31(17-32)8-9-34-35(46)18-38(52)47(7)33(11-14-48(34,47)54)30-16-39(53)55-25-30/h16,26-29,31-38,40-44,50-52,54H,8-15,17-25H2,1-7H3/t26?,27-,28-,31?,32-,33+,34?,35?,36-,37-,38-,40?,41-,42-,43+,44+,46-,47-,48-/m0/s1
PDB

UniProtKB/SwissProt
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US Patent
8.60n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444989
PNG
(US10668094, Compound DP)
Show SMILES CCCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H71NO12/c1-7-15-45-16-12-37(52-24(2)22-45)56-40-25(3)54-39(21-34(40)47)57-41-26(4)53-38(20-33(41)46)55-29-10-13-42(5)28(18-29)8-9-31-32(42)19-35(48)43(6)30(11-14-44(31,43)50)27-17-36(49)51-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
PDB

UniProtKB/SwissProt
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antibodypedia
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9.80n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444977
PNG
(US10668094, Compound DiB)
Show SMILES CCC(C)N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C45H73NO12/c1-8-24(2)46-16-13-38(53-25(3)22-46)57-41-26(4)55-40(21-35(41)48)58-42-27(5)54-39(20-34(42)47)56-30-11-14-43(6)29(18-30)9-10-32-33(43)19-36(49)44(7)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,24-27,29-36,38-42,47-49,51H,8-16,18-23H2,1-7H3/t24?,25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
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10n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444983
PNG
(US10668094, Compound DBz-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(Cc3ccccc3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C48H71NO12/c1-27-24-49(25-30-9-7-6-8-10-30)18-15-41(56-27)60-44-28(2)58-43(23-38(44)51)61-45-29(3)57-42(22-37(45)50)59-33-13-16-46(4)32(20-33)11-12-35-36(46)21-39(52)47(5)34(14-17-48(35,47)54)31-19-40(53)55-26-31/h6-10,19,27-29,32-39,41-45,50-52,54H,11-18,20-26H2,1-5H3/t27?,28-,29-,32?,33-,34+,35?,36?,37-,38-,39-,41?,42-,43-,44+,45+,46-,47-,48-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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UniChem
US Patent
10.1n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444979
PNG
(US10668094, Compound DiP)
Show SMILES CC(C)N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H71NO12/c1-23(2)45-15-12-37(52-24(3)21-45)56-40-25(4)54-39(20-34(40)47)57-41-26(5)53-38(19-33(41)46)55-29-10-13-42(6)28(17-29)8-9-31-32(42)18-35(48)43(7)30(11-14-44(31,43)50)27-16-36(49)51-22-27/h16,23-26,28-35,37-41,46-48,50H,8-15,17-22H2,1-7H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
PDB

UniProtKB/SwissProt
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US Patent
10.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444989
PNG
(US10668094, Compound DP)
Show SMILES CCCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H71NO12/c1-7-15-45-16-12-37(52-24(2)22-45)56-40-25(3)54-39(21-34(40)47)57-41-26(4)53-38(20-33(41)46)55-29-10-13-42(5)28(18-29)8-9-31-32(42)19-35(48)43(6)30(11-14-44(31,43)50)27-17-36(49)51-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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US Patent
10.5n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM231660
PNG
(DMe (11) | US10668094, Compound DMe)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C42H67NO12/c1-22-20-43(6)14-11-35(50-22)54-38-23(2)52-37(19-32(38)45)55-39-24(3)51-36(18-31(39)44)53-27-9-12-40(4)26(16-27)7-8-29-30(40)17-33(46)41(5)28(10-13-42(29,41)48)25-15-34(47)49-21-25/h15,22-24,26-33,35-39,44-46,48H,7-14,16-21H2,1-6H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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UniChem
US Patent
10.8n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444994
PNG
(US10668094, Compound DTMS-(silyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C[Si](C)(C)C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H75NO12Si/c1-25-22-46(24-59(6,7)8)16-13-38(53-25)57-41-26(2)55-40(21-35(41)48)58-42-27(3)54-39(20-34(42)47)56-30-11-14-43(4)29(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,25-27,29-36,38-42,47-49,51H,9-16,18-24H2,1-8H3/t25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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UniChem
US Patent
11.1n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444984
PNG
(US10668094, Compound DcH-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCCCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C47H75NO12/c1-26-24-48(31-9-7-6-8-10-31)18-15-40(55-26)59-43-27(2)57-42(23-37(43)50)60-44-28(3)56-41(22-36(44)49)58-32-13-16-45(4)30(20-32)11-12-34-35(45)21-38(51)46(5)33(14-17-47(34,46)53)29-19-39(52)54-25-29/h19,26-28,30-38,40-44,49-51,53H,6-18,20-25H2,1-5H3/t26?,27-,28-,30?,32-,33+,34?,35?,36-,37-,38-,40?,41-,42-,43+,44+,45-,46-,47-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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11.7n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444981
PNG
(US10668094, Compound DEcP-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H73NO12/c1-25-23-47(16-12-28-6-7-28)17-13-39(54-25)58-42-26(2)56-41(22-36(42)49)59-43-27(3)55-40(21-35(43)48)57-31-10-14-44(4)30(19-31)8-9-33-34(44)20-37(50)45(5)32(11-15-46(33,45)52)29-18-38(51)53-24-29/h18,25-28,30-37,39-43,48-50,52H,6-17,19-24H2,1-5H3/t25?,26-,27-,30?,31-,32+,33?,34?,35-,36-,37-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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US Patent
12.1n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM231662
PNG
(DMeCF3 (13) | US10668094, Compound DCF3)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(F)(F)F)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H66F3NO12/c1-22-19-47(21-43(44,45)46)13-10-35(54-22)58-38-23(2)56-37(18-32(38)49)59-39-24(3)55-36(17-31(39)48)57-27-8-11-40(4)26(15-27)6-7-29-30(40)16-33(50)41(5)28(9-12-42(29,41)52)25-14-34(51)53-20-25/h14,22-24,26-33,35-39,48-50,52H,6-13,15-21H2,1-5H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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US Patent
12.4n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444980
PNG
(US10668094, Compound DcP-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H69NO12/c1-23-21-45(28-7-8-28)15-12-37(52-23)56-40-24(2)54-39(20-34(40)47)57-41-25(3)53-38(19-33(41)46)55-29-10-13-42(4)27(17-29)6-9-31-32(42)18-35(48)43(5)30(11-14-44(31,43)50)26-16-36(49)51-22-26/h16,23-25,27-35,37-41,46-48,50H,6-15,17-22H2,1-5H3/t23?,24-,25-,27?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
PDB

UniProtKB/SwissProt
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13n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444994
PNG
(US10668094, Compound DTMS-(silyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C[Si](C)(C)C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H75NO12Si/c1-25-22-46(24-59(6,7)8)16-13-38(53-25)57-41-26(2)55-40(21-35(41)48)58-42-27(3)54-39(20-34(42)47)56-30-11-14-43(4)29(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,25-27,29-36,38-42,47-49,51H,9-16,18-24H2,1-8H3/t25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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US Patent
14.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444981
PNG
(US10668094, Compound DEcP-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H73NO12/c1-25-23-47(16-12-28-6-7-28)17-13-39(54-25)58-42-26(2)56-41(22-36(42)49)59-43-27(3)55-40(21-35(43)48)57-31-10-14-44(4)30(19-31)8-9-33-34(44)20-37(50)45(5)32(11-15-46(33,45)52)29-18-38(51)53-24-29/h18,25-28,30-37,39-43,48-50,52H,6-17,19-24H2,1-5H3/t25?,26-,27-,30?,31-,32+,33?,34?,35-,36-,37-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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US Patent
14.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM231661
PNG
(DEt (12) | US10668094, Compound DEt)
Show SMILES CCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C43H69NO12/c1-7-44-15-12-36(51-23(2)21-44)55-39-24(3)53-38(20-33(39)46)56-40-25(4)52-37(19-32(40)45)54-28-10-13-41(5)27(17-28)8-9-30-31(41)18-34(47)42(6)29(11-14-43(30,42)49)26-16-35(48)50-22-26/h16,23-25,27-34,36-40,45-47,49H,7-15,17-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
PDB

UniProtKB/SwissProt
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14.4n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444980
PNG
(US10668094, Compound DcP-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H69NO12/c1-23-21-45(28-7-8-28)15-12-37(52-23)56-40-24(2)54-39(20-34(40)47)57-41-25(3)53-38(19-33(41)46)55-29-10-13-42(4)27(17-29)6-9-31-32(42)18-35(48)43(5)30(11-14-44(31,43)50)26-16-36(49)51-22-26/h16,23-25,27-35,37-41,46-48,50H,6-15,17-22H2,1-5H3/t23?,24-,25-,27?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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US Patent
14.6n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444984
PNG
(US10668094, Compound DcH-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCCCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C47H75NO12/c1-26-24-48(31-9-7-6-8-10-31)18-15-40(55-26)59-43-27(2)57-42(23-37(43)50)60-44-28(3)56-41(22-36(44)49)58-32-13-16-45(4)30(20-32)11-12-34-35(45)21-38(51)46(5)33(14-17-47(34,46)53)29-19-39(52)54-25-29/h19,26-28,30-38,40-44,49-51,53H,6-18,20-25H2,1-5H3/t26?,27-,28-,30?,32-,33+,34?,35?,36-,37-,38-,40?,41-,42-,43+,44+,45-,46-,47-/m0/s1
PDB

UniProtKB/SwissProt
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15.2n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444984
PNG
(US10668094, Compound DcH-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCCCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C47H75NO12/c1-26-24-48(31-9-7-6-8-10-31)18-15-40(55-26)59-43-27(2)57-42(23-37(43)50)60-44-28(3)56-41(22-36(44)49)58-32-13-16-45(4)30(20-32)11-12-34-35(45)21-38(51)46(5)33(14-17-47(34,46)53)29-19-39(52)54-25-29/h19,26-28,30-38,40-44,49-51,53H,6-18,20-25H2,1-5H3/t26?,27-,28-,30?,32-,33+,34?,35?,36-,37-,38-,40?,41-,42-,43+,44+,45-,46-,47-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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15.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM231660
PNG
(DMe (11) | US10668094, Compound DMe)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C42H67NO12/c1-22-20-43(6)14-11-35(50-22)54-38-23(2)52-37(19-32(38)45)55-39-24(3)51-36(18-31(39)44)53-27-9-12-40(4)26(16-27)7-8-29-30(40)17-33(46)41(5)28(10-13-42(29,41)48)25-15-34(47)49-21-25/h15,22-24,26-33,35-39,44-46,48H,7-14,16-21H2,1-6H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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US Patent
15.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444990
PNG
(US10668094, Compound DtB)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(C)(C)C)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H73NO12/c1-24-22-46(42(4,5)6)16-13-37(53-24)57-40-25(2)55-39(21-34(40)48)58-41-26(3)54-38(20-33(41)47)56-29-11-14-43(7)28(18-29)9-10-31-32(43)19-35(49)44(8)30(12-15-45(31,44)51)27-17-36(50)52-23-27/h17,24-26,28-35,37-41,47-49,51H,9-16,18-23H2,1-8H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,43-,44-,45-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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16.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM231661
PNG
(DEt (12) | US10668094, Compound DEt)
Show SMILES CCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C43H69NO12/c1-7-44-15-12-36(51-23(2)21-44)55-39-24(3)53-38(20-33(39)46)56-40-25(4)52-37(19-32(40)45)54-28-10-13-41(5)27(17-28)8-9-30-31(41)18-34(47)42(6)29(11-14-43(30,42)49)26-16-35(48)50-22-26/h16,23-25,27-34,36-40,45-47,49H,7-15,17-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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16.4n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444979
PNG
(US10668094, Compound DiP)
Show SMILES CC(C)N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H71NO12/c1-23(2)45-15-12-37(52-24(3)21-45)56-40-25(4)54-39(20-34(40)47)57-41-26(5)53-38(19-33(41)46)55-29-10-13-42(6)28(17-29)8-9-31-32(42)18-35(48)43(7)30(11-14-44(31,43)50)27-16-36(49)51-22-27/h16,23-26,28-35,37-41,46-48,50H,8-15,17-22H2,1-7H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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US Patent
16.7n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM231662
PNG
(DMeCF3 (13) | US10668094, Compound DCF3)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(F)(F)F)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H66F3NO12/c1-22-19-47(21-43(44,45)46)13-10-35(54-22)58-38-23(2)56-37(18-32(38)49)59-39-24(3)55-36(17-31(39)48)57-27-8-11-40(4)26(15-27)6-7-29-30(40)16-33(50)41(5)28(9-12-42(29,41)52)25-14-34(51)53-20-25/h14,22-24,26-33,35-39,48-50,52H,6-13,15-21H2,1-5H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
PDB

UniProtKB/SwissProt
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18.1n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444975
PNG
(US10668094, Compound DMcP-(cyclic) | US10668094, C...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-21-46(22-27-6-7-27)15-12-38(53-24)57-41-25(2)55-40(20-35(41)48)58-42-26(3)54-39(19-34(42)47)56-30-10-13-43(4)29(17-30)8-9-32-33(43)18-36(49)44(5)31(11-14-45(32,44)51)28-16-37(50)52-23-28/h16,24-27,29-36,38-42,47-49,51H,6-15,17-23H2,1-5H3/t24?,25-,26-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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18.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444989
PNG
(US10668094, Compound DP)
Show SMILES CCCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H71NO12/c1-7-15-45-16-12-37(52-24(2)22-45)56-40-25(3)54-39(21-34(40)47)57-41-26(4)53-38(20-33(41)46)55-29-10-13-42(5)28(18-29)8-9-31-32(42)19-35(48)43(6)30(11-14-44(31,43)50)27-17-36(49)51-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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18.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444990
PNG
(US10668094, Compound DtB)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(C)(C)C)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H73NO12/c1-24-22-46(42(4,5)6)16-13-37(53-24)57-40-25(2)55-39(21-34(40)48)58-41-26(3)54-38(20-33(41)47)56-29-11-14-43(7)28(18-29)9-10-31-32(43)19-35(49)44(8)30(12-15-45(31,44)51)27-17-36(50)52-23-27/h17,24-26,28-35,37-41,47-49,51H,9-16,18-23H2,1-8H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,43-,44-,45-/m0/s1
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18.4n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444978
PNG
(US10668094, Compound DESA-(sulfonamide))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCS(N)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H70N2O14S/c1-23-21-45(14-15-60(44,51)52)13-10-36(54-23)58-39-24(2)56-38(20-33(39)47)59-40-25(3)55-37(19-32(40)46)57-28-8-11-41(4)27(17-28)6-7-30-31(41)18-34(48)42(5)29(9-12-43(30,42)50)26-16-35(49)53-22-26/h16,23-25,27-34,36-40,46-48,50H,6-15,17-22H2,1-5H3,(H2,44,51,52)/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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20.1n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM231660
PNG
(DMe (11) | US10668094, Compound DMe)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C42H67NO12/c1-22-20-43(6)14-11-35(50-22)54-38-23(2)52-37(19-32(38)45)55-39-24(3)51-36(18-31(39)44)53-27-9-12-40(4)26(16-27)7-8-29-30(40)17-33(46)41(5)28(10-13-42(29,41)48)25-15-34(47)49-21-25/h15,22-24,26-33,35-39,44-46,48H,7-14,16-21H2,1-6H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
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20.4n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444977
PNG
(US10668094, Compound DiB)
Show SMILES CCC(C)N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C45H73NO12/c1-8-24(2)46-16-13-38(53-25(3)22-46)57-41-26(4)55-40(21-35(41)48)58-42-27(5)54-39(20-34(42)47)56-30-11-14-43(6)29(18-30)9-10-32-33(43)19-36(49)44(7)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,24-27,29-36,38-42,47-49,51H,8-16,18-23H2,1-7H3/t24?,25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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20.6n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444990
PNG
(US10668094, Compound DtB)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(C)(C)C)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H73NO12/c1-24-22-46(42(4,5)6)16-13-37(53-24)57-40-25(2)55-39(21-34(40)48)58-41-26(3)54-38(20-33(41)47)56-29-11-14-43(7)28(18-29)9-10-31-32(43)19-35(49)44(8)30(12-15-45(31,44)51)27-17-36(50)52-23-27/h17,24-26,28-35,37-41,47-49,51H,9-16,18-23H2,1-8H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,43-,44-,45-/m0/s1
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21.6n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM231661
PNG
(DEt (12) | US10668094, Compound DEt)
Show SMILES CCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C43H69NO12/c1-7-44-15-12-36(51-23(2)21-44)55-39-24(3)53-38(20-33(39)46)56-40-25(4)52-37(19-32(40)45)54-28-10-13-41(5)27(17-28)8-9-30-31(41)18-34(47)42(6)29(11-14-43(30,42)49)26-16-35(48)50-22-26/h16,23-25,27-34,36-40,45-47,49H,7-15,17-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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23.2n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444994
PNG
(US10668094, Compound DTMS-(silyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C[Si](C)(C)C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H75NO12Si/c1-25-22-46(24-59(6,7)8)16-13-38(53-25)57-41-26(2)55-40(21-35(41)48)58-42-27(3)54-39(20-34(42)47)56-30-11-14-43(4)29(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,25-27,29-36,38-42,47-49,51H,9-16,18-24H2,1-8H3/t25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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24.3n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444976
PNG
(US10668094, Compound DESM-(sulfonyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCS(C)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H71NO14S/c1-24-22-45(15-16-60(6,51)52)14-11-37(54-24)58-40-25(2)56-39(21-34(40)47)59-41-26(3)55-38(20-33(41)46)57-29-9-12-42(4)28(18-29)7-8-31-32(42)19-35(48)43(5)30(10-13-44(31,43)50)27-17-36(49)53-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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24.7n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444975
PNG
(US10668094, Compound DMcP-(cyclic) | US10668094, C...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-21-46(22-27-6-7-27)15-12-38(53-24)57-41-25(2)55-40(20-35(41)48)58-42-26(3)54-39(19-34(42)47)56-30-10-13-43(4)29(17-30)8-9-32-33(43)18-36(49)44(5)31(11-14-45(32,44)51)28-16-37(50)52-23-28/h16,24-27,29-36,38-42,47-49,51H,6-15,17-23H2,1-5H3/t24?,25-,26-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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25n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444996
PNG
(US10668094, Compound DcPe-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H73NO12/c1-25-23-47(30-8-6-7-9-30)17-14-39(54-25)58-42-26(2)56-41(22-36(42)49)59-43-27(3)55-40(21-35(43)48)57-31-12-15-44(4)29(19-31)10-11-33-34(44)20-37(50)45(5)32(13-16-46(33,45)52)28-18-38(51)53-24-28/h18,25-27,29-37,39-43,48-50,52H,6-17,19-24H2,1-5H3/t25?,26-,27-,29?,31-,32+,33?,34?,35-,36-,37-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
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27.6n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM231662
PNG
(DMeCF3 (13) | US10668094, Compound DCF3)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(F)(F)F)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H66F3NO12/c1-22-19-47(21-43(44,45)46)13-10-35(54-22)58-38-23(2)56-37(18-32(38)49)59-39-24(3)55-36(17-31(39)48)57-27-8-11-40(4)26(15-27)6-7-29-30(40)16-33(50)41(5)28(9-12-42(29,41)52)25-14-34(51)53-20-25/h14,22-24,26-33,35-39,48-50,52H,6-13,15-21H2,1-5H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
PDB

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28.6n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM46356
PNG
(DIGITOXIN | MLS000069787 | SMR000058529 | US106680...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
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28.8n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444979
PNG
(US10668094, Compound DiP)
Show SMILES CC(C)N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H71NO12/c1-23(2)45-15-12-37(52-24(3)21-45)56-40-25(4)54-39(20-34(40)47)57-41-26(5)53-38(19-33(41)46)55-29-10-13-42(6)28(17-29)8-9-31-32(42)18-35(48)43(7)30(11-14-44(31,43)50)27-16-36(49)51-22-27/h16,23-26,28-35,37-41,46-48,50H,8-15,17-22H2,1-7H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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28.9n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM46356
PNG
(DIGITOXIN | MLS000069787 | SMR000058529 | US106680...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
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29.5n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444840
PNG
(US10668094, Compound DcB-(cyclic) | US10668094, Co...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-22-46(29-7-6-8-29)16-13-38(53-24)57-41-25(2)55-40(21-35(41)48)58-42-26(3)54-39(20-34(42)47)56-30-11-14-43(4)28(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)27-17-37(50)52-23-27/h17,24-26,28-36,38-42,47-49,51H,6-16,18-23H2,1-5H3/t24?,25-,26-,28?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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30.7n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444978
PNG
(US10668094, Compound DESA-(sulfonamide))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCS(N)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H70N2O14S/c1-23-21-45(14-15-60(44,51)52)13-10-36(54-23)58-39-24(2)56-38(20-33(39)47)59-40-25(3)55-37(19-32(40)46)57-28-8-11-41(4)27(17-28)6-7-30-31(41)18-34(48)42(5)29(9-12-43(30,42)50)26-16-35(49)53-22-26/h16,23-25,27-34,36-40,46-48,50H,6-15,17-22H2,1-5H3,(H2,44,51,52)/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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31.5n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444991
PNG
(US10668094, Compound DMDMcB-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC(C)(C)C3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C48H77NO12/c1-26-23-49(24-29-21-45(4,5)22-29)15-12-40(56-26)60-43-27(2)58-42(20-37(43)51)61-44-28(3)57-41(19-36(44)50)59-32-10-13-46(6)31(17-32)8-9-34-35(46)18-38(52)47(7)33(11-14-48(34,47)54)30-16-39(53)55-25-30/h16,26-29,31-38,40-44,50-52,54H,8-15,17-25H2,1-7H3/t26?,27-,28-,31?,32-,33+,34?,35?,36-,37-,38-,40?,41-,42-,43+,44+,46-,47-,48-/m0/s1
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31.6n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444976
PNG
(US10668094, Compound DESM-(sulfonyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCS(C)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H71NO14S/c1-24-22-45(15-16-60(6,51)52)14-11-37(54-24)58-40-25(2)56-39(21-34(40)47)59-41-26(3)55-38(20-33(41)46)57-29-9-12-42(4)28(18-29)7-8-31-32(42)19-35(48)43(5)30(10-13-44(31,43)50)27-17-36(49)53-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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31.7n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444996
PNG
(US10668094, Compound DcPe-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H73NO12/c1-25-23-47(30-8-6-7-9-30)17-14-39(54-25)58-42-26(2)56-41(22-36(42)49)59-43-27(3)55-40(21-35(43)48)57-31-12-15-44(4)29(19-31)10-11-33-34(44)20-37(50)45(5)32(13-16-46(33,45)52)28-18-38(51)53-24-28/h18,25-27,29-37,39-43,48-50,52H,6-17,19-24H2,1-5H3/t25?,26-,27-,29?,31-,32+,33?,34?,35-,36-,37-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
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33.4n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444996
PNG
(US10668094, Compound DcPe-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H73NO12/c1-25-23-47(30-8-6-7-9-30)17-14-39(54-25)58-42-26(2)56-41(22-36(42)49)59-43-27(3)55-40(21-35(43)48)57-31-12-15-44(4)29(19-31)10-11-33-34(44)20-37(50)45(5)32(13-16-46(33,45)52)28-18-38(51)53-24-28/h18,25-27,29-37,39-43,48-50,52H,6-17,19-24H2,1-5H3/t25?,26-,27-,29?,31-,32+,33?,34?,35-,36-,37-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
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33.5n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444978
PNG
(US10668094, Compound DESA-(sulfonamide))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCS(N)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H70N2O14S/c1-23-21-45(14-15-60(44,51)52)13-10-36(54-23)58-39-24(2)56-38(20-33(39)47)59-40-25(3)55-37(19-32(40)46)57-28-8-11-41(4)27(17-28)6-7-30-31(41)18-34(48)42(5)29(9-12-43(30,42)50)26-16-35(49)53-22-26/h16,23-25,27-34,36-40,46-48,50H,6-15,17-22H2,1-5H3,(H2,44,51,52)/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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38.9n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM46356
PNG
(DIGITOXIN | MLS000069787 | SMR000058529 | US106680...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
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40.7n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
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US Patent
42.8n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444976
PNG
(US10668094, Compound DESM-(sulfonyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCS(C)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H71NO14S/c1-24-22-45(15-16-60(6,51)52)14-11-37(54-24)58-40-25(2)56-39(21-34(40)47)59-41-26(3)55-38(20-33(41)46)57-29-9-12-42(4)28(18-29)7-8-31-32(42)19-35(48)43(5)30(10-13-44(31,43)50)27-17-36(49)53-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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49.2n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444983
PNG
(US10668094, Compound DBz-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(Cc3ccccc3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C48H71NO12/c1-27-24-49(25-30-9-7-6-8-10-30)18-15-41(56-27)60-44-28(2)58-43(23-38(44)51)61-45-29(3)57-42(22-37(45)50)59-33-13-16-46(4)32(20-33)11-12-35-36(46)21-39(52)47(5)34(14-17-48(35,47)54)31-19-40(53)55-26-31/h6-10,19,27-29,32-39,41-45,50-52,54H,11-18,20-26H2,1-5H3/t27?,28-,29-,32?,33-,34+,35?,36?,37-,38-,39-,41?,42-,43-,44+,45+,46-,47-,48-/m0/s1
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57.9n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
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58n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
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58.7n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444984
PNG
(US10668094, Compound DcH-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCCCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C47H75NO12/c1-26-24-48(31-9-7-6-8-10-31)18-15-40(55-26)59-43-27(2)57-42(23-37(43)50)60-44-28(3)56-41(22-36(44)49)58-32-13-16-45(4)30(20-32)11-12-34-35(45)21-38(51)46(5)33(14-17-47(34,46)53)29-19-39(52)54-25-29/h19,26-28,30-38,40-44,49-51,53H,6-18,20-25H2,1-5H3/t26?,27-,28-,30?,32-,33+,34?,35?,36-,37-,38-,40?,41-,42-,43+,44+,45-,46-,47-/m0/s1
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70.4n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444994
PNG
(US10668094, Compound DTMS-(silyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C[Si](C)(C)C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H75NO12Si/c1-25-22-46(24-59(6,7)8)16-13-38(53-25)57-41-26(2)55-40(21-35(41)48)58-42-27(3)54-39(20-34(42)47)56-30-11-14-43(4)29(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,25-27,29-36,38-42,47-49,51H,9-16,18-24H2,1-8H3/t25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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72.6n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444981
PNG
(US10668094, Compound DEcP-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H73NO12/c1-25-23-47(16-12-28-6-7-28)17-13-39(54-25)58-42-26(2)56-41(22-36(42)49)59-43-27(3)55-40(21-35(43)48)57-31-10-14-44(4)30(19-31)8-9-33-34(44)20-37(50)45(5)32(11-15-46(33,45)52)29-18-38(51)53-24-29/h18,25-28,30-37,39-43,48-50,52H,6-17,19-24H2,1-5H3/t25?,26-,27-,30?,31-,32+,33?,34?,35-,36-,37-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
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86.1n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444989
PNG
(US10668094, Compound DP)
Show SMILES CCCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H71NO12/c1-7-15-45-16-12-37(52-24(2)22-45)56-40-25(3)54-39(21-34(40)47)57-41-26(4)53-38(20-33(41)46)55-29-10-13-42(5)28(18-29)8-9-31-32(42)19-35(48)43(6)30(11-14-44(31,43)50)27-17-36(49)51-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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87.7n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta3


(Homo sapiens (Human))
BDBM444982
PNG
(US10668094, Compound DMSM-(sulfonyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CS(C)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H69NO14S/c1-23-20-44(22-59(6,50)51)14-11-36(53-23)57-39-24(2)55-38(19-33(39)46)58-40-25(3)54-37(18-32(40)45)56-28-9-12-41(4)27(16-28)7-8-30-31(41)17-34(47)42(5)29(10-13-43(30,42)49)26-15-35(48)52-21-26/h15,23-25,27-34,36-40,45-47,49H,7-14,16-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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89n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM46356
PNG
(DIGITOXIN | MLS000069787 | SMR000058529 | US106680...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
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89n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444977
PNG
(US10668094, Compound DiB)
Show SMILES CCC(C)N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C45H73NO12/c1-8-24(2)46-16-13-38(53-25(3)22-46)57-41-26(4)55-40(21-35(41)48)58-42-27(5)54-39(20-34(42)47)56-30-11-14-43(6)29(18-30)9-10-32-33(43)19-36(49)44(7)31(12-15-45(32,44)51)28-17-37(50)52-23-28/h17,24-27,29-36,38-42,47-49,51H,8-16,18-23H2,1-7H3/t24?,25?,26-,27-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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92n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444975
PNG
(US10668094, Compound DMcP-(cyclic) | US10668094, C...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC3CC3)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-21-46(22-27-6-7-27)15-12-38(53-24)57-41-25(2)55-40(20-35(41)48)58-42-26(3)54-39(19-34(42)47)56-30-10-13-43(4)29(17-30)8-9-32-33(43)18-36(49)44(5)31(11-14-45(32,44)51)28-16-37(50)52-23-28/h16,24-27,29-36,38-42,47-49,51H,6-15,17-23H2,1-5H3/t24?,25-,26-,29?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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95.8n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM231660
PNG
(DMe (11) | US10668094, Compound DMe)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C42H67NO12/c1-22-20-43(6)14-11-35(50-22)54-38-23(2)52-37(19-32(38)45)55-39-24(3)51-36(18-31(39)44)53-27-9-12-40(4)26(16-27)7-8-29-30(40)17-33(46)41(5)28(10-13-42(29,41)48)25-15-34(47)49-21-25/h15,22-24,26-33,35-39,44-46,48H,7-14,16-21H2,1-6H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
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103n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444980
PNG
(US10668094, Compound DcP-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H69NO12/c1-23-21-45(28-7-8-28)15-12-37(52-23)56-40-24(2)54-39(20-34(40)47)57-41-25(3)53-38(19-33(41)46)55-29-10-13-42(4)27(17-29)6-9-31-32(42)18-35(48)43(5)30(11-14-44(31,43)50)26-16-36(49)51-22-26/h16,23-25,27-35,37-41,46-48,50H,6-15,17-22H2,1-5H3/t23?,24-,25-,27?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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109n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM231662
PNG
(DMeCF3 (13) | US10668094, Compound DCF3)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(F)(F)F)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H66F3NO12/c1-22-19-47(21-43(44,45)46)13-10-35(54-22)58-38-23(2)56-37(18-32(38)49)59-39-24(3)55-36(17-31(39)48)57-27-8-11-40(4)26(15-27)6-7-29-30(40)16-33(50)41(5)28(9-12-42(29,41)52)25-14-34(51)53-20-25/h14,22-24,26-33,35-39,48-50,52H,6-13,15-21H2,1-5H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
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119n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta2


(Homo sapiens (Human))
BDBM444982
PNG
(US10668094, Compound DMSM-(sulfonyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CS(C)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H69NO14S/c1-23-20-44(22-59(6,50)51)14-11-36(53-23)57-39-24(2)55-38(19-33(39)46)58-40-25(3)54-37(18-32(40)45)56-28-9-12-41(4)27(16-28)7-8-30-31(41)17-34(47)42(5)29(10-13-43(30,42)49)26-15-35(48)52-21-26/h15,23-25,27-34,36-40,45-47,49H,7-14,16-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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123n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444840
PNG
(US10668094, Compound DcB-(cyclic) | US10668094, Co...)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H71NO12/c1-24-22-46(29-7-6-8-29)16-13-38(53-24)57-41-25(2)55-40(21-35(41)48)58-42-26(3)54-39(20-34(42)47)56-30-11-14-43(4)28(18-30)9-10-32-33(43)19-36(49)44(5)31(12-15-45(32,44)51)27-17-37(50)52-23-27/h17,24-26,28-36,38-42,47-49,51H,6-16,18-23H2,1-5H3/t24?,25-,26-,28?,30-,31+,32?,33?,34-,35-,36-,38?,39-,40-,41+,42+,43-,44-,45-/m0/s1
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135n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444990
PNG
(US10668094, Compound DtB)
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(C)(C)C)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C45H73NO12/c1-24-22-46(42(4,5)6)16-13-37(53-24)57-40-25(2)55-39(21-34(40)48)58-41-26(3)54-38(20-33(41)47)56-29-11-14-43(7)28(18-29)9-10-31-32(43)19-35(49)44(8)30(12-15-45(31,44)51)27-17-36(50)52-23-27/h17,24-26,28-35,37-41,47-49,51H,9-16,18-23H2,1-8H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,43-,44-,45-/m0/s1
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135n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM444982
PNG
(US10668094, Compound DMSM-(sulfonyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CS(C)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H69NO14S/c1-23-20-44(22-59(6,50)51)14-11-36(53-23)57-39-24(2)55-38(19-33(39)46)58-40-25(3)54-37(18-32(40)45)56-28-9-12-41(4)27(16-28)7-8-30-31(41)17-34(47)42(5)29(10-13-43(30,42)49)26-15-35(48)52-21-26/h15,23-25,27-34,36-40,45-47,49H,7-14,16-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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137n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM231661
PNG
(DEt (12) | US10668094, Compound DEt)
Show SMILES CCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C43H69NO12/c1-7-44-15-12-36(51-23(2)21-44)55-39-24(3)53-38(20-33(39)46)56-40-25(4)52-37(19-32(40)45)54-28-10-13-41(5)27(17-28)8-9-30-31(41)18-34(47)42(6)29(11-14-43(30,42)49)26-16-35(48)50-22-26/h16,23-25,27-34,36-40,45-47,49H,7-15,17-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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138n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444996
PNG
(US10668094, Compound DcPe-(cyclic))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C2CCCC2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H73NO12/c1-25-23-47(30-8-6-7-9-30)17-14-39(54-25)58-42-26(2)56-41(22-36(42)49)59-43-27(3)55-40(21-35(43)48)57-31-12-15-44(4)29(19-31)10-11-33-34(44)20-37(50)45(5)32(13-16-46(33,45)52)28-18-38(51)53-24-28/h18,25-27,29-37,39-43,48-50,52H,6-17,19-24H2,1-5H3/t25?,26-,27-,29?,31-,32+,33?,34?,35-,36-,37-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
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138n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444979
PNG
(US10668094, Compound DiP)
Show SMILES CC(C)N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H71NO12/c1-23(2)45-15-12-37(52-24(3)21-45)56-40-25(4)54-39(20-34(40)47)57-41-26(5)53-38(19-33(41)46)55-29-10-13-42(6)28(17-29)8-9-31-32(42)18-35(48)43(7)30(11-14-44(31,43)50)27-16-36(49)51-22-27/h16,23-26,28-35,37-41,46-48,50H,8-15,17-22H2,1-7H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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149n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
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268n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444978
PNG
(US10668094, Compound DESA-(sulfonamide))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCS(N)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H70N2O14S/c1-23-21-45(14-15-60(44,51)52)13-10-36(54-23)58-39-24(2)56-38(20-33(39)47)59-40-25(3)55-37(19-32(40)46)57-28-8-11-41(4)27(17-28)6-7-30-31(41)18-34(48)42(5)29(9-12-43(30,42)50)26-16-35(49)53-22-26/h16,23-25,27-34,36-40,46-48,50H,6-15,17-22H2,1-5H3,(H2,44,51,52)/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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301n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444976
PNG
(US10668094, Compound DESM-(sulfonyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCS(C)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H71NO14S/c1-24-22-45(15-16-60(6,51)52)14-11-37(54-24)58-40-25(2)56-39(21-34(40)47)59-41-26(3)55-38(20-33(41)46)57-29-9-12-42(4)28(18-29)7-8-31-32(42)19-35(48)43(5)30(10-13-44(31,43)50)27-17-36(49)53-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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464n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM444982
PNG
(US10668094, Compound DMSM-(sulfonyl))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CS(C)(=O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H69NO14S/c1-23-20-44(22-59(6,50)51)14-11-36(53-23)57-39-24(2)55-38(19-33(39)46)58-40-25(3)54-37(18-32(40)45)56-28-9-12-41(4)27(16-28)7-8-30-31(41)17-34(47)42(5)29(10-13-43(30,42)49)26-15-35(48)52-21-26/h15,23-25,27-34,36-40,45-47,49H,7-14,16-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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944n/an/an/an/an/an/an/an/a



Yeda Research and Development Co. Ltd.

US Patent


Assay Description
To screen for isoform selectivity of the digoxin derivatives we compared inhibition of Na,K-ATPase activity of purified detergent-soluble human isofo...


US Patent US10668094 (2020)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%