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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 526.4
BDBM301426

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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))
BDBM301426
PNG
(4-amino-7-{1-[1-(3,4-difluorophenyl)-1H-1,2,3-tria...)
Show SMILES CCC(c1cn(nn1)-c1ccc(F)c(F)c1)c1c(C#N)c(-c2cnc(nc2)C(F)(F)F)c2c(N)ncnn12
Show InChI InChI=1S/C23H15F5N10/c1-2-13(17-9-37(36-35-17)12-3-4-15(24)16(25)5-12)19-14(6-29)18(20-21(30)33-10-34-38(19)20)11-7-31-22(32-8-11)23(26,27)28/h3-5,7-10,13H,2H2,1H3,(H2,30,33,34)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 41.2n/an/an/an/a



CYSTIC FIBROSIS FOUNDATION THERAPEUTICS, INC.

US Patent


Assay Description
Fischer rat thyroid (FRT) cell lines stably expressing recombinant F508del V470 CFTR and halide-sensitive yellow fluorescent protein (Pedemonte et al...


US Patent US10131670 (2018)


BindingDB Entry DOI: 10.7270/Q29025VF
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))
BDBM301426
PNG
(4-amino-7-{1-[1-(3,4-difluorophenyl)-1H-1,2,3-tria...)
Show SMILES CCC(c1cn(nn1)-c1ccc(F)c(F)c1)c1c(C#N)c(-c2cnc(nc2)C(F)(F)F)c2c(N)ncnn12
Show InChI InChI=1S/C23H15F5N10/c1-2-13(17-9-37(36-35-17)12-3-4-15(24)16(25)5-12)19-14(6-29)18(20-21(30)33-10-34-38(19)20)11-7-31-22(32-8-11)23(26,27)28/h3-5,7-10,13H,2H2,1H3,(H2,30,33,34)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 28.4n/an/an/an/a



CYSTIC FIBROSIS FOUNDATION THERAPEUTICS, INC.

US Patent


Assay Description
Primary cystic fibrosis human bronchial epithelial (CF hBE) cells were expanded and cultured according to published methods (Neuberger et al., Ch. 4 ...


US Patent US10131670 (2018)


BindingDB Entry DOI: 10.7270/Q29025VF
More data for this
Ligand-Target Pair