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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 533.4
BDBM228179

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))
BDBM228179
PNG
(2-(3-Ethyl-[1,2,4]triazol-1-yl)-1-{(R)-2-methyl-4-...)
Show SMILES CCc1ncn(CC(=O)N2C(C)CNCC2c2sc(cc2-c2cnc(nc2)C(F)(F)F)C(F)(F)F)n1
Show InChI InChI=1S/C21H21F6N7OS/c1-3-16-31-10-33(32-16)9-17(35)34-11(2)5-28-8-14(34)18-13(4-15(36-18)20(22,23)24)12-6-29-19(30-7-12)21(25,26)27/h4,6-7,10-11,14,28H,3,5,8-9H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/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))
BDBM228179
PNG
(2-(3-Ethyl-[1,2,4]triazol-1-yl)-1-{(R)-2-methyl-4-...)
Show SMILES CCc1ncn(CC(=O)N2C(C)CNCC2c2sc(cc2-c2cnc(nc2)C(F)(F)F)C(F)(F)F)n1
Show InChI InChI=1S/C21H21F6N7OS/c1-3-16-31-10-33(32-16)9-17(35)34-11(2)5-28-8-14(34)18-13(4-15(36-18)20(22,23)24)12-6-29-19(30-7-12)21(25,26)27/h4,6-7,10-11,14,28H,3,5,8-9H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 148n/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