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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 523.5
BDBM228174

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
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM228174
PNG
(1-{(R)-4-[4-(2-Ethoxy-pyrimidin-5-yl)-2-trifluorom...)
Show SMILES CCOc1ncc(cn1)-c1cc(sc1C1CNCC(C)N1C(=O)Cn1cnc(n1)C(C)C)C(F)(F)F
Show InChI InChI=1S/C23H28F3N7O2S/c1-5-35-22-28-8-15(9-29-22)16-6-18(23(24,25)26)36-20(16)17-10-27-7-14(4)33(17)19(34)11-32-12-30-21(31-32)13(2)3/h6,8-9,12-14,17,27H,5,7,10-11H2,1-4H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.30n/an/an/an/a7.4n/a



IDORSIA PHARMACEUTICALS LTD.

US Patent


Assay Description
The bioactivity of compounds is tested in a fluorometric imaging plate reader (FLIPR: Molecular Devices) using engineered CHO-K1 cells expressing the...


US Patent US10047080 (2018)


BindingDB Entry DOI: 10.7270/Q2JQ130F
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM228174
PNG
(1-{(R)-4-[4-(2-Ethoxy-pyrimidin-5-yl)-2-trifluorom...)
Show SMILES CCOc1ncc(cn1)-c1cc(sc1C1CNCC(C)N1C(=O)Cn1cnc(n1)C(C)C)C(F)(F)F
Show InChI InChI=1S/C23H28F3N7O2S/c1-5-35-22-28-8-15(9-29-22)16-6-18(23(24,25)26)36-20(16)17-10-27-7-14(4)33(17)19(34)11-32-12-30-21(31-32)13(2)3/h6,8-9,12-14,17,27H,5,7,10-11H2,1-4H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 299n/an/an/an/an/an/a



IDORSIA PHARMACEUTICALS LTD.

US Patent


Assay Description
Stock solutions of test compounds are made up at a concentration of 10 mM in DMSO, and serially diluted in PBS containing 0.5% BSA to concentrations ...


US Patent US10047080 (2018)


BindingDB Entry DOI: 10.7270/Q2JQ130F
More data for this
Ligand-Target Pair