Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Sodium/potassium-transporting ATPase subunit alpha-2/beta-3' and Ligand = 'BDBM444976'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Sodium/potassium-transporting ATPase subunit alpha-2/beta-3 (Homo sapiens (Human))	BDBM444976 (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 |r,t:59| 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	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	24.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FX7DH9
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