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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cystic fibrosis transmembrane conductance regulator mutant G550E'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cystic fibrosis transmembrane conductance regulator mutant G550E


(Homo sapiens (human))
BDBM300426
PNG
(US10130622, Example 00005)
Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(nn(-c3ccc(F)cc3)c2n1)C(C)C
Show InChI InChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 102n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
YFP-Halide Influx Assay for the CFTR-ΔF508 Mutation and Suppressor mutants (I539T or G550E)The YFP halide influx assay measures the functionalit...


US Patent US10130622 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator mutant G550E


(Homo sapiens (human))
BDBM300427
PNG
(US10130622, Example 00006)
Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(CC2)OC)c2c(nn(-c3ccccc3)c2n1)C1CCC1
Show InChI InChI=1S/C26H33N5O5S/c1-35-15-16-37(33,34)29-26(32)21-17-22(30-13-11-20(36-2)12-14-30)23-24(18-7-6-8-18)28-31(25(23)27-21)19-9-4-3-5-10-19/h3-5,9-10,17-18,20H,6-8,11-16H2,1-2H3,(H,29,32)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 417n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
YFP-Halide Influx Assay for the CFTR-ΔF508 Mutation and Suppressor mutants (I539T or G550E)The YFP halide influx assay measures the functionalit...


US Patent US10130622 (2018)

More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator mutant G550E


(Homo sapiens (human))
BDBM300428
PNG
(BDBM300430 | US10130622, Example 00007)
Show SMILES CS(=O)(=O)NC(=O)c1cc(-c2ccc(nc2)N2CCC(CC2)C#N)c2c(nn(-c3ccccc3)c2n1)C1CCC1
Show InChI InChI=1S/C29H29N7O3S/c1-40(38,39)34-29(37)24-16-23(21-10-11-25(31-18-21)35-14-12-19(17-30)13-15-35)26-27(20-6-5-7-20)33-36(28(26)32-24)22-8-3-2-4-9-22/h2-4,8-11,16,18-20H,5-7,12-15H2,1H3,(H,34,37)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 496n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
YFP-Halide Influx Assay for the CFTR-ΔF508 Mutation and Suppressor mutants (I539T or G550E)The YFP halide influx assay measures the functionalit...


US Patent US10130622 (2018)

More data for this
Ligand-Target Pair