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Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'akkari' and Initial = 'r'   
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


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 40n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

More data for this
Ligand-Target Pair
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
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


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 103n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 104n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 138n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


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
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
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
Cystic fibrosis transmembrane conductance regulator


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.25E+3n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>6.67E+3n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)

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


(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

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a 20.2n/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
To measure the direct binding of small molecules with CFTR, the interaction between small molecules and membrane fragments derived from HEK293 cells ...


US Patent US10130622 (2018)

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


(Homo sapiens (Human))
BDBM300429
PNG
(US10130622, Example 00008)
Show SMILES CC(C)c1nn(-c2cc[nH]c(=O)c2)c2nc(cc(-c3ccc(cc3)N(C)C)c12)C(O)=O
Show InChI InChI=1S/C23H23N5O3/c1-13(2)21-20-17(14-5-7-15(8-6-14)27(3)4)12-18(23(30)31)25-22(20)28(26-21)16-9-10-24-19(29)11-16/h5-13H,1-4H3,(H,24,29)(H,30,31)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a 9.66E+3n/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
To measure the direct binding of small molecules with CFTR, the interaction between small molecules and membrane fragments derived from HEK293 cells ...


US Patent US10130622 (2018)

More data for this
Ligand-Target Pair