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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 548.4
BDBM228178

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))
BDBM228178
PNG
(1-(2-{(R)-2-Methyl-4-[2-trifluoromethyl-4-(2-trifl...)
Show SMILES CC1CNCC(N1C(=O)Cn1cnc(n1)C(N)=O)c1sc(cc1-c1cnc(nc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H18F6N8O2S/c1-9-3-28-6-12(34(9)14(35)7-33-8-31-17(32-33)16(27)36)15-11(2-13(37-15)19(21,22)23)10-4-29-18(30-5-10)20(24,25)26/h2,4-5,8-9,12,28H,3,6-7H2,1H3,(H2,27,36)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/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))
BDBM228178
PNG
(1-(2-{(R)-2-Methyl-4-[2-trifluoromethyl-4-(2-trifl...)
Show SMILES CC1CNCC(N1C(=O)Cn1cnc(n1)C(N)=O)c1sc(cc1-c1cnc(nc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H18F6N8O2S/c1-9-3-28-6-12(34(9)14(35)7-33-8-31-17(32-33)16(27)36)15-11(2-13(37-15)19(21,22)23)10-4-29-18(30-5-10)20(24,25)26/h2,4-5,8-9,12,28H,3,6-7H2,1H3,(H2,27,36)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.71E+3n/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