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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 521.5
BDBM228192

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))
BDBM228192
PNG
(1-{(R)-4-[4-(2-Cyclopropyl-pyrimidin-5-yl)-2-trifl...)
Show SMILES COCc1ncn(CC(=O)N2C(C)CNCC2c2sc(cc2-c2cnc(nc2)C2CC2)C(F)(F)F)n1
Show InChI InChI=1S/C23H26F3N7O2S/c1-13-6-27-9-17(33(13)20(34)10-32-12-30-19(31-32)11-35-2)21-16(5-18(36-21)23(24,25)26)15-7-28-22(29-8-15)14-3-4-14/h5,7-8,12-14,17,27H,3-4,6,9-11H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.10n/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))
BDBM228192
PNG
(1-{(R)-4-[4-(2-Cyclopropyl-pyrimidin-5-yl)-2-trifl...)
Show SMILES COCc1ncn(CC(=O)N2C(C)CNCC2c2sc(cc2-c2cnc(nc2)C2CC2)C(F)(F)F)n1
Show InChI InChI=1S/C23H26F3N7O2S/c1-13-6-27-9-17(33(13)20(34)10-32-12-30-19(31-32)11-35-2)21-16(5-18(36-21)23(24,25)26)15-7-28-22(29-8-15)14-3-4-14/h5,7-8,12-14,17,27H,3-4,6,9-11H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.39E+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